DECI 5th Call

Find below the results of DECI-5 (Distributed European Computing Initiative) call.

Projects from the following research areas:

 

Astro Sciences (5)

ARTHUS

Project Title: Applying Radiation Hydrodynamics to understand Core Collapse supernovae
Project Leader: Hans-Thomas Janka, Max Planck Institute for Astrophysics, Garching, Germany
Resource Awarded: 1,200,000 core hours on CINECA – SP6
Details

Collaborators:
Prof. Erkki Oja, Helsinki University of Technology, Department of Information and Computer Science, Espoo, Finland
Abstract:
Supernova explosions of massive stars are among the most powerful cosmic events. They give birth to neutron stars and stellar black holes, produce strong neutrino and gravitational wave signals, and are the prime source candidates of chemical elements from iron to plutonium. The details of the physical mechanism that leads to the final explosion of the star are not yet fully understood. In this project we perform the currently most advanced simulations of the supernova evolution of massive stars and treat the neutrino-matter interactions in the supernova core with unprecedented accuracy. With our two-dimensional detailed radiation-hydrodynamic models we aim at investigating the supernova explosion mechanism and at clarifying the stellar progenitor influence on the supernova evolution.

Cneb-3D

Project Title: Hydrodynamics of circumstellar nebulae in 3D
Project Leader: Allard Jan van Marle, Katholieke Universiteit Leuven, Center for Plasma Astrophysics, Leuven, Belgium
Resource Awarded: 250,000 core hours on CINECA – SP6
Details

Collaborators:
Dr. Sauro Succi, IAC-CNR, Roma, Italy
Abstract:
The Standard Model of particle physics has been extremely successful in describing the all results from particle physics experiments. However, there are tantalising hints for physics beyond the Standard Model from astrophysical observations and also from theoretical analysis. Thus, it is possible that LHC will find signs of this ’new physics’. Technicolor and other strongly interacting models are among the most popular alternatives for the new physics. However, it will be very important to know the detailed physical properties of the theory in order to be able to compare the predictions of the theory with the experiments. These models rely on so-called strong coupling phenomena, making their study with analytical methods difficult and often impossible. Only large-scale numerical simulations can yield reliable quantitative results; however, so far only initial studies have been made, and most of the relevant questions remain open.

FiBY

Project Title: The First Billion Years
Project Leader: Dr. Claudio Dalla Vecchia, University of Leiden, Leiden Observatory, Leiden, The Netherlands
Resource Awarded: 1,300,000 core hours on LRZ – HLRB II
Details

Collaborators:
Jean Francois Remacle, Katholieke Universiteit Leuven, Belgium
Abstract:
Discontinuous Galerkin methods provide a natural way to provide a very high order of accuracy on unstructured meshes whilst retaining computational simplicity and efficiency. On the downside, these methods cannot provide exact numerical conservation of kinetic energy. Due to the locality of the datastructure, DGM codes can be implemented very efficiently (measured global performance 6 to 10 Gflops on SSE architectures, running at 2.5GHz).

SN-DET-hires

Project Title: High-resolution detonation simulation for Type Ia supernovae
Project Leader: Dr. Friedrich Roepke, Max Planck Institute for Astrophysics, Garching, Germany
Resource Awarded: 1,000,000 core hours on LRZ – HLRB II
Details

Abstract:
**Ultra intense lasers are opening new research fronts, from laboratory astrophysics to probing the quantum vacuum, from radiation sources to particle accelerators. One of the most exciting applications is ion acceleration in solid targets, which promises to deliver ion beams with features that can be of extreme relevance for medical applications, namely cancer therapy. Up to now, and in experiments, ion beams with energies up to a few MeV have been measured; medical applications require, however, energies in the 100 – 200 MeV. Novel laser systems in the multi-PW range, with intensities in excess of 1022 W/cm2, will provide the laser intensities capable of exploring the different ion acceleration mechanisms in solid targets (from plasma expansion to radiation pressure dominated regime, and including proton acceleration) and of accelerating ions to the required parameters for medical applications. In this proposal, and using massively parallel simulations, we aim to determine, for the first time with realistic target properties (e.g. density, composition, dimensions) and the correct simulation dimensionality, the main features of the ion beams accelerated in nanometer scale to micron scale solid structured/unstructured targets including all the relevant microphysics/field dynamics, with the particle-in-cell code OSIRIS, and with the goal of demonstrating the potential of laser accelerated ion beams for applications, with an emphasis on medical applications associated with cancer therapy.

SolarAct

Project Title: Solar Active Region Simulations
Project Leader: Prof. Åke Nordlund, University of Copenhagen, Niels Bohr Institute, Denmark
Resource Awarded: 2,000,000 core hours on HLRS – Laki
Details

Collaborators:
Sergey V. Polyakov, Institute for Mathematical Modeling of RAS, Russia
Abstract:
Quarks are the fundamental particles making up 99.9 per cent of ordinary matter. They are bound together by the strong nuclear force, mediated by the exchange of gluons. The theory of quark and gluon interactions is Quantum Chromodynamics, or QCD. The strong force is actually weak when the quarks are close together but grows as you try to separate them, making it impossible to isolate a single quark, a property known as ’confinement’. This means that in experiments we do not detect quarks and gluons directly but instead see particles which are complicated bound states. It is thus very hard to determine the basic properties of the six types or flavours of quark, such as their masses and the strengths of the interactions which turn one flavour of quark into another. The flavour-changing interactions are related to the tiny difference between matter and antimatter, called CP violation, which may help explain why our Universe is dominated by matter (and why we can exist at all).

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Bio Sciences (7)

Bloomo

Project Title: Blood in motion
Project Leader: Prof.Dr. Federico Toschi, Technical University of Eindhoven, Department of Applied Physics, Eindhoven, The Netherlands
Resource Awarded: 4,950,000 core hours on SARA – Huygens P6, EPCC – HECToR QC2, CSC – Louhi XT, EPCC – HECToR XT6
Details

Abstract:
Blood is a specialized body fluid that delivers necessary substances to the body’s cells while transporting waste products away. From a fluid mechanical point of view, blood is characterized by extraordinary rheological properties due to the presence of a massive volume fraction of highly deformable erythrocytes (red blood cells). The presence of red blood cells gives blood its remarkable non-Newtonian fluid properties, which allow an efficient transport of oxygen, nutrients, and cells from large arteries (>1cm in diameter) to the complex network of small capillaries (5-10 ÎŒm in diameter). In order to understand thrombus formation (i.e. initiation and growth) the knowledge of local hemodynamics is fundamental. We plan a detailed investigation of the plasma and erythrocyte dynamics by means of direct numerical simulations which resolve the flow field as well as the individual cells. We aim at studying the highresolution, long-time dynamics of both plasma and cells.

DYNADRUG

Project Title: Understanding the Dynamics of Molecular Machines to Design New Anti-Cancer Molecules
Project Leader: Giorgio Colombo, National Research Council (CNR), Istituto di Chimica del Riconoscimento Molecolare, Italy
Resource Awarded: 1,200,000 core hours on RZG – VIP
Details

Collaborators:
Corentin Carton de Wiart, Cenaero, CFD and mutiphysics group, Gosselies, Belgium
Abstract:
Bluff body flows and flows at low to moderate Reynolds numbers are often dominated by large scale separation and instabilities, such that RANS simulations are no longer sufficient to even predict time-average forces correctly, and more direct methods such as DNS/LES or DES are necessary. These approaches however require extremely low dispersion and dissipation errors, in order to avoid contamination of the modeling with numeric error.

HA-HELIX

Project Title: Simulation of peptide folding induced by inorganic materials
Project Leader: Piero Ugliengo, Università degli Studi di Torino, Italy Resource Awarded
: 300,000 core hours on BSC – MareNostrum
Details

Collaborators:
Alexandre M.J.J. Bonvin, Utrecht University, Bijvoet Center for Biomolecular Research, The Netherlands
Abstract:
Dynamic processes underlie the functions of all proteins. Hence, to understand, control, and design protein functions in the cell, we need to unravel the basic principles of protein dynamics. This is fundamental in studying the mechanisms of a specific class of proteins known as molecular chaperones, which oversee the correct conformational maturation of other proteins. In particular, molecular chaperones of the stress response machinery have become the focus of intense research, because their upregulation is responsible for the ability of tumor cells to cope with unfavorable environments. This is largely centered on the expression and function of the molecular chaperone Hsp90, which has provided an attractive target for therapeutic intervention in cancer. Experiments have shown that the chaperone functions through a nucleotide-directed conformational cycle: as a consequence, understanding the dynamics of this process at the atomic level is a fundamental prerequisite for the development of new pharmacological therapies.

MEGASIM

Project Title: Massive experimentally-guided MD simulations to study the effect of driver mutations in pathological conformational transitions of proteins.
Project Leader: Dr. Francesco Luigi Gervasio, Spanish National Cancer Research Centre, Madrid, Spain
Resource Awarded: 500,000 core hours on CINECA – SP6
Details

Abstract:
Of particular importance in the study of plasma confinement is the transition between L and H states, referring to Low and High confinement states. Understanding the way to induce an L-H transition in a plasma would lead to an immediate increase of plasma confinement applicable to different plasma devices. The DECI resources obtained for this year have supported simulations where agreement of the simulated plasma poloidal rotation and contemporary synthetic diagnostics with the experimentally measured Doppler reflectometric signal was observed. Further understanding of pedestal transport and its control has been acquired. The diagnostics of turbulent structures has been improved by correlation studies. These calculations have been so far promising and are now proposed to be continued with more memory-efficient code version (extending the calculations into the SOL region) for longer (and heavier) simulations to collisional time scale.

PBP2RHO

Project Title: Predicting the optical properties of fluorescence probes in a protein matrix: a 2-rhodamines-labeled biosensor for inorganic phosphate
Project Leader: Emiliano Ippoliti, SISSA and INFM-Democritos, Italy
Resource Awarded: 600,000 core hours on CINECA – SP6
Details

Collaborators:
Dr. Sandor Katz, Eötvös Loránd University, Institute for Physics, Budapest, Hungary
Abstract:
Band structure of graphene, which is derived from its planar honeycomb structure leads to charge carriers resembling massless Dirac fermions with unusual properties. It has been questioned that whether materials like Si, Ge, GaAs, GaN etc having well developed microelectronic and optoelectronic technologies can form stable honeycomb structures, which may display properties similar to those of graphene. More recently, we showed that, in fact, Si and Ge can form stable and buckled honeycomb structure with linear bands crossing at the Dirac points, where electrons and holes have very high Fermi velocity and exhibit ambipolar effects. In this project we will elaborate the above prediction for novel applications where one can take advantage of all the expertise and technologies developed for Si, Ge, GaAs etc in several decades. Our project comprises following work packages: (i) Based on phonon and finite temperature ab-initio molecular dynamics calculations we will perform an extensive search for new materials forming honeycomb structures. These are, in addition to Si, Ge, other binary compounds of Group IV elements, III-V and II-VI compounds, specific metals and MX2 type materials, etc. (ii) We will examine whether new honeycomb structures form nanoribbons or nanobelts with different chiral angles. These nanoribbons are expected to have band gaps varying with their widths. Moreover specific nanoribbons may display magnetic properties depending on their chiral angle, and the passivation of their edges. Permanent magnetic moments can also be attained by specific vacancy defects. This situation provides us with complex quantum structures and superlattices showing the effects of multiple quantum wells or quantum dots, spin valves, etc. (iii) Finally, we will investigate the functionalization of honeycomb nanoribbons or sheets through geometry, adatom decoration, heterojunction formation and uniaxial plastic deformation for novel single and integrated spintronic devices and sensors. Project involves complex and high performance computations based on quantum mechanics with important applications in electronics, spintronics and biotechnology. In addition to large scale simulations, we will elaborate ab-initio, finite temperature molecular dynamics method as an efficient method to test the stability of nanostructures.

SolarAct

Project Title: Solar Active Region Simulations
Project Leader: Prof. Åke Nordlund, University of Copenhagen, Niels Bohr Institute, Denmark
Resource Awarded: 2,000,000 core hours on HLRS – Laki
Details

Collaborators:
Sergey V. Polyakov, Institute for Mathematical Modeling of RAS, Russia Abstract:
Quarks are the fundamental particles making up 99.9 per cent of ordinary matter. They are bound together by the strong nuclear force, mediated by the exchange of gluons. The theory of quark and gluon interactions is Quantum Chromodynamics, or QCD. The strong force is actually weak when the quarks are close together but grows as you try to separate them, making it impossible to isolate a single quark, a property known as ’confinement’. This means that in experiments we do not detect quarks and gluons directly but instead see particles which are complicated bound states. It is thus very hard to determine the basic properties of the six types or flavours of quark, such as their masses and the strengths of the interactions which turn one flavour of quark into another. The flavour-changing interactions are related to the tiny difference between matter and antimatter, called CP violation, which may help explain why our Universe is dominated by matter (and why we can exist at all).

STAB-ACT

Project Title: Project Leader: PhD DSc Slawomir Filipek, Warsaw University, Faculty of Chemistry, Warsaw, Poland Resource Awarded: 1,750,000 on CSC – Louhi XT” Collaborators: “Joerg Behler, Ruhr-Universität Bochum, Germany Abstract:
Supercomputer simulations allow us to discover whether our current theories can explain this or if there is some new physics at work. The simulations are the vital link between fundamental theories and the particles observed in high energy physics experiments. They enable scientists to ’look inside’ quark and gluon bound states, such as the proton and a plethora of other states known collectively as hadrons. The calculations are performed by constructing a discrete four dimensional space-time grid (the lattice) and then solving the fundamental QCD equations on this grid. Such lattice QCD simulations are the only known first-principles method for studying hadronic interactions.

TotEnz2

Project Title: Strong dynamics beyond the Standard Model
Project Leader: Dr. Adrian J. Mulholland, University of Bristol, School of Chemistry, Bristol, UK
Resource Awarded: 575,000 core hours on LRZ – HLRB II
Details

Collaborators: “Dr. Stephan Brunner, CRPP-EPFL, Lausanne, Switzerland Abstract:
The large-scale dynamics of bio-molecules plays a central role in their function. Its deregulation may lead to several pathological conditions, including cancer and neurological disorders. The aim of this project is to merge the computational methods developed to analyze long dynamics with NMR with enhanced sampling MD methods to obtain a powerful experimental-based framework to study large-scale conformational transitions in biomolecules. This framework will be used on the exceptional computational facilities provided by DEISA to study the effect of driver mutations in altering the natural activation dynamics of kinases and folding dynamics and aggregation of the Prion Proteins. Insight in these fundamental issues could enhance our understanding of cancer and of Transmissible Spongiform Encefalopathies.
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Earth Sciences (6)

ADAEST

Project Title: Adaptive estimation of climate model closure parameters
Project Leader: Prof. Heikki Haario, Lappeenranta University of Technology, Department of Mathematics and Physics, Finland
Resource Awarded: 1,080,000 core hours on CINECA – SP6
Details

Collaborators:
Prof. Heikki Järvinen, Finnish Meteorological Institute, Finland
Prof. Erkki Oja, Helsinki University of Technology, Department of Information and Computer Science, Espoo, Finland
Abstract:
International climate policy is critically dependent on the future climate simulations. While the climate models are becoming increasingly accurate, inherent uncertainties remain. One of these is the fact that all models contain some free (closure) parameters related to the modelling of sub-grid scale processes (such as clouds or turbulence). Optimal closure parameter values are approximately known but their uncertainties are not well understood. Generally, it is very hard to determine the parameter values based on observations. In the ADAEST-project, a computational parameter estimation method, Markov chain Monte Carlo (MCMC), is applied to estimate the closure parameter values and their uncertainties for the ECHAM5 atmospheric general circulation model. We will apply modern adaptive MCMC sampling techniques, developed by the proposing team. The cost function to be minimized consists of the squared differences between the dominant modes of the observed and simulated climate variability. The MCMC analysis interprets this cost function as a Bayesian likelihood function. In the Markov chain, a large number of climate simulations are performed, making the approach of the ADAEST-project computationally very demanding. The adaptive sampling technique implies however large computational savings. Thanks to the DEISA resources, significant scientific and computational advances can be obtained in the research of the reliability of climate predictions.

JUGE

Project Title: Jamming and Unjamming: from Glasses to Earthquakes
Project Leader: Massimo Pica Ciamarra, University of Naples, Federico II, Dept. of Physical Science, Italy
Resource Awarded: 480,000 core hours on CINECA – SP6
Details

Collaborators:
Eugenio Lippiello, Second University of Naples, Dept. of Environmental Science, Italy
Abstract:
Avalanches and earthquakes occur when a disordered solid assembly of particles fails: it becomes unable to sustain the stress it is subject to, and start flowing. This project aims at providing the first microscopic understanding of the failure process, a problem of paramount importance due to its geophysical implications.
The goal is to comprehend 1) if there are precursors to the failure process, 2) if the approaching of the failure process is revealed by the study of the response of the system to external perturbations, and 3) if the energy released in the next failure process (earthquake) can be estimated.
Previous numerical efforts have mainly focused on very simple SOC (self-organized criticality) models, which reproduces some statistical features of failure processes such as earthquakes, but that are too simple for the study of precursors, as drastically simplify the mechanical nature of the process. On the other hand, experiments have focused on real world faults.
In this project, the focus will be on system of intermediate complexity, which have been surprisingly neglected so-far, where a fault is modelled via the use of granular materials, and the system investigated via molecular dynamics simulations. Concepts like force chains, correlation functions, dynamical susceptibilities, dynamical heterogeneities, force networks, Hessian and others, which have proven to be useful to get a deeper understanding of the jamming and of the glass transition, will be used here to investigate the failure transition. For the first time, precursors will be ’actively’ searched, investigating the response of the system to external perturbations.

PASICOM

Project Title: Parallel Simulation of complex Flows in Porous Media
Project Leader: Prof. Dr.-Ing. habil. Manfred Krafczyk, Technische Universität Braunschweig, Braunschweig, Germany
Resource Awarded: 750,000 core hours on IDRIS – BABEL, FZJ – JuRoPA
Details

Collaborators:
Prof. Wolfgang Durner, Technische Universität Braunschweig, Braunschweig, Germany
Prof. Rainer Helmig, Universität Stuttgart, Germany
Prof. Insa Neuweiler, Universität Stuttgart, Germany
Prof. Dani Or, ETH Zurich, Switzerland
Prof. Jan Vanderborght, Forschungszentrum Jülich, Germany
Prof. Hans-Joerg Vogel, Helmholtz Center for Environmental Research (UFZ), Halle, Germany
Abstract:
The central working hypothesis of this project is that small-scale physics of moving water-air interfaces within heterogeneous soil structures and interplay among competing driving forces give rise to a wide range of macroscopic patterns of water and gas dynamics not captured by standard continuum models. Its primary objective is to characterize and quantify characteristic patterns of water and gas distributions as a function of structural properties, using thermal multi-component and multi-phase transport simulation at the pore scale. Based on these results, constitutive relations of meso-scale and field-scale models will be substantially improved.

SAPHERE

Project Title: Seismic Signature of Plumes and the Heat Budget of Earth’s Mantle
Project Leader: Bernhard Schuberth, Ludwig-Maximilians-Universität München, Department of Earth and Environmental Sciences, Geophysics, Germany
Resource Awarded: 760,000 core hours on BSC – MareNostrum, LRZ – HLRB II, RZG – Genius
Details

Collaborators:
Prof. Hans-Peter Bunge, Ludwig-Maximilians Universität München, Germany
Michel Foundotos, Geosience Azur, Nice, France
Prof.Dr. Heiner Igel, Ludwig-Maximilians-Universität München, Department of Earth and Environmental Sciences, Geophysics, Germany
Porf. Guust Nolet, Geosience Azur, Nice, France
Jens Oeser, Ludwig-Maximilians Universität München, Germany
Abstract:
The long-lived paradox between geochemical arguments for two compositionally distinct mantle reservoirs and geophysical evidence for extensive mass exchange between upper and lower mantle has still not been resolved in a manner to reach consensus. Recently, finite frequency tomography has produced images of large lower mantle plumes, which potentially carry a significant amount of heat through the mantle. This raises the prospect that the dynamic role of these plumes is larger than inferred classically from observation of dynamic topography. A consistent evaluation of this question requires a combination of large-scale numerical forward simulations of mantle circulation, mineral physics and computational seismology, complementing the tomographic inversions. The most important aspect will be to test whether the seismic velocity images should be interpreted as a thermal boundary layer at the upper mantle, lower mantle boundary or if the anomalies reflect a multi-phase transition pattern. Thereby we estimate the heat transported by plumes through the mantle and the probability of mass exchange across this boundary. Tools to answer this question are: 1) high-performance computations of global mantle circulation based on 3D finite elements 2) Large-scale 3-D spectral element simulations of global wave propagation. A key aspect to the success of our study is the different computational requirements of the two codes: While the first is highly CPU demanding, the later is so with respect to memory. The possibility offered by DEISA to run simulations on different architectures would serve our project extremely well, as the two tasks can beneficially be distributed to the appropriate computing sites according to their requirements.

SETIVEM

Project Title: SEismic Tomographic Inversion and Verification of Earth Models
Project Leader: Dr. Josep de la Puente, Centro Superior de Investigaciones Científicas (CSIC), Institut de Ciències del Mar, Barcelona, Spain
Resource Awarded: 500,000 core hours on LRZ – HLRB II, RZG – Genius
Details

Collaborators:
Dipl.Geophys. Andreas Fichtner, Ludwig-Maximilians-Universität München, Department of Earth and Environmental Sciences, Geophysics, Germany
Dr. Martin Käser, Ludwig-Maximilians-Universität München, Department of Earth and Environmental Sciences, Geophysics, Germany
Abstract:
The SETIVEM project aims at improving significantly our knowledge of the subsurface structure by minimizing the discrepancies between observed seismograms from the field and the numerically predicted ground motion. The project uses the most recent 3D seismic simulation tools 1) to enhance the accuracy of forward predictions using precise representations of the geology and the source physics and 2) to apply the adjoint method to produce improved tomographic images of the subsurface. The most advanced tomographic tools nowadays rely on the solutions of the whole wave field through iteratively improved geological models. The size of the models considered and the high-frequency phenomena involved in the wave fields make such computations a challenge for state of the art computing platforms. On the other hand, forward solvers can use those tomographic models, combined with further a priori information on the geological setup, for the purpose of accurately predicting the ground motion induced by given seismic sources. The quality and physical interpretability of such predictions depend on extremely different scales, ranging from meters to capture the source physics or small-scale geological features to tens of kilometers to propagate the waves from the source to the receivers through strongly heterogeneous material. SETIVEM focuses on problems in exploration seismology which, due to their size and frequency content, are unsolvable on local medium-size computing systems but require exceptional computational resources and expertise. With the results of SETIVEM using a European framework of large computational power it is possible to solve current problems in seismology that in turn will set future challenges in numerical seismology for the upcoming years.

WEStSiDe

Project Title: Workflow environment for Earth System Simulations and Model Development
Project Leader: Dr. Andreas Baumgärtner, Max Planck Institute for Chemistry, Germany
Resource Awarded: 2,025,000 core hours on SARA – Huygens P6
Details

Collaborators:
Dr. Patrick Jöckel – Max Planck Institute for Chemistry, Germany
Prof.Dr. Alan Aylward – University College London, Atmospheric Physics Laboratory, UK
Dr. Andrea Pozzer – The Cyprus Institute, Energy, Environment and Water Research Center, Cyprus
Abstract:
Comprehensive Earth System Models (ESMs) for the simulation of the terrestrial climate system are continuously further developed to include increasingly detailed descriptions of an increasing number of processes in various domains of the climate system. These models belong to the most demanding scientific tools concerning the computational effort. Due to the increasing complexity and the vast amount of output data, the adequate testing and evaluation of further developments becomes a more and more challenging and time consuming task on its own. In particular, our Modular Earth Submodel System (MESSy, www.messyinterface.org), a modular approach towards a comprehensive ESM, is still growing considerably and several extensions are being developed, among others the dynamical and chemical coupling of an atmosphereocean system, the online nesting of a regional atmospheric model, the representation of isotopic signatures in atmospheric constituents, and a Lagrangian representation of atmospheric tracer transport. Another recently started development focuses on extending the model atmosphere from the troposphere/stratosphere/lower mesosphere up to the thermosphere to study in particular solar effects on the terrestrial atmospheric chemistry and climate. All ongoing developments require an extensive testing, optimisation and evaluation of the model system to be applicable for specific scientific demands. The infrastructure provided by DEISA provides an ideal environment to develop a comfortable workflow management for an efficient model evaluation, further development and optimisation, including preprocessing, compilation, simulation, postprocessing and visualisation.
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Engineering (8)

3C4WTS2

Project Title: Compressible CFD Code For Wind Turbine Simulation 2
Project Leader: Dr. George N. Barakos, University of Liverpool, Dept. of Engineering, Liverpool, UK
Resource Awarded: 1,228,800 core hours on FZJ – JuRoPA
Details

Abstract:
This project builds on the outcomes of 3C4WTS DECI project that took place last year and attempts to demonstrate the use of large-scale paralle CFD for the analysis of very large scale wind turbines. The need for clean, green energy is currently pushing the limits of what wind turbine manufacturers can produce and a tendency is established for large scale wind turbines able to produce many MWatts of power. The detailed aerodynamic design of these turbines is yet to be defined and accurate prediction of the power output of new designs is top priority of any Wind Turbine manufacturer. Unfortunately, the interaction of the blades of the rotor with the tower is a difficult problem for analytical techniques and CFD is perhaps the only method with enough fidelity to available to engineers. The work carried out by Liverpool during 3C4WTS demonstrated the potential of the in-house WMB solver and produced solutions for full wind turbines for the first time in the UK. The current project is aiming to deliver design guidelines regarding the maximum wind turbine diameter which is both feasible and economically viable. Massively parallel computations are needed for the detailed aerodynamic analysis of these new machines. However, by computing the detailed turbulent flow field around the turbine’s blade and pylon and by resolving turbulent structures via the Detached Eddy Simulation technique smaller, more efficient engineering tools can be developed which will enable engineers to improve their designs and consequently result in an environmentally friendly and economic source of electricity. To extract the necessary physics and understanding a small number of large CFD computations are necessary.

COBAULD

Project Title: Computing Backbone for Unstructured LES and DNS
Project Leader: Koen Hillewaert, Cenaero, CFD and mutiphysics group, Gosselies, Belgium
Resource Awarded: 82,500 core hours on RZG – Genius
Details

Collaborators:
Corentin Carton de Wiart, Cenaero, CFD and mutiphysics group, Gosselies, Belgium
Marcus Drosson, University of Liege, LTAS, Liège, Belgium
Brian Helenbook, Clarkson University, Dept of Mechanical and Aeronauticaul Engineering, Postdam, USA
Jean Francois Remacle, Katholieke Universiteit Leuven, Belgium
Abstract:
Bluff body flows and flows at low to moderate Reynolds numbers are often dominated by large scale separation and instabilities, such that RANS simulations are no longer sufficient to even predict time-average forces correctly, and more direct methods such as DNS/LES or DES are necessary. These approaches however require extremely low dispersion and dissipation errors, in order to avoid contamination of the modeling with numeric error.
As numerical simulation perfuses more and more domains related to fluids engineering, LES and DES are applied to ever more complicated geometries. In these cases it is impossible to generate the (high-quality) structured meshes used for the classical spectral or high-order finite difference methods, hence we need methods that allow for unstructured, low-quality meshes.
Current state of the art unstructured DNS/LES/DES technology consists of secondorder kinetic-energy conserving finite volume schemes (ke-FV). Due to the low order of accuracy there is a growing concern however this technology will require too high resolution and mesh quality.
Discontinuous Galerkin methods provide a natural way to provide a very high order of accuracy on unstructured meshes whilst retaining computational simplicity and efficiency. On the downside, these methods cannot provide exact numerical conservation of kinetic energy. Due to the locality of the datastructure, DGM codes can be implemented very efficiently (measured global performance 6 to 10 Gflops on SSE architectures, running at 2.5GHz).
Both ke-FV and DGM technologies are being developed jointly by the different partners participating to this project. At this stage of development it is desirable to perform a quantitive comparison of both methodologies on a number of selected benchmark DNS computations. The results will provide guidelines concerning necessary resolution and choice of method. Subsidiary to this research the impact of the Power architecture on DGM efficiency will be assessed.

FDiPM

Project Title: Simulation of flow and hydrodynamic dispersion in porous media
Project Leader: Prof.Dr. Ulrich Tallarek, Philipps University Marburg, Fachbereich Chemie, Marburg, Germany
Resource Awarded: 3,898,032 core hours on FZJ – JUGENE
Details

Abstract:
The goal of this work is to provide a fundamental understanding and quantitative description of transient and asymptotic hydrodynamic dispersion in confined random porous media represented by random-close packed beds of spherical particles in containers (confinements) exhibiting a variety of cross-sectional shapes. A thorough experimental study of the general dispersion phenomenon is impeded by a number of instrumental limitations, like the inability to prepare sphere packings with identical properties or measure dispersion over very different (and discrete) time and length scales. Analytical models operating with averaged values are not able to predict transient and asymptotic dispersion properly. Because of the very different time and length scales involved in the problem of dispersion in confined sphere packings (from the interparticle pore-scale to the column-diameter scale) the adoption of numerical analysis requires huge computational resources even nowadays. The application of alternative numerical approaches (lattice-Boltzmann method; random-walk particle-tracking technique) allowed us to achieve a close-to-linear performance scaling in terascale computing and, therefore, to use effectively thousands of processor cores and hundreds of gigabytes of memory in the pore-scale simulations of the relevant transport processes and in the detailed analysis of their dynamic scaling (diffusion and convection in sphere packings; velocity-dependent hydrodynamic dispersion). However, most of the real-world systems are still not accessible for this study even with such large computational resources. In this respect, our cooperation with the DEISA consortium promotes large-scale simulations of transport processes in porous media to a new and exciting level where it allows us to study flow and dispersion for the first time in sufficiently large systems which are stringently required for gaining fundamental insight into the scaling, processing, and optimization of technical and analytical processes in science and engineering that rely decidedly on packed-bed operation and a detailed understanding of the hydrodynamics, in particular.

FRACTURB

Project Title: Fractal grid turbulence and acoustic predictions
Project Leader: Eric Lamballais, Laboratoire dEtudes Aerodynamiques, France
Resource Awarded: 1,209,600 core hours on EPCC – HECToR QC2, EPCC – HECToR XT6
Details

Collaborators:
John Christos Vassilicos, Imperial College London, UK
Abstract:
Reducing noise from aircraft operations is a major challenge facing the aircraft manufacturing industry and the air transport business.
A promising noise reduction concept based on multiscale flow controllers such as fractal grids has been studied at ’Imperial College London’ in the last 5 years. These specific grids seem to have unusual properties which could be interesting for noise reduction. The aim of this project is to investigate via Direct Numerical Simulations the acoustic field generated by a fractal grid in order to check the noise reduction potential of a fractal flap. The numerical code (called ’Incompact3d’) which will be used for these simulations has been developed at the ’Laboratoire d’Etudes Aerodynamique’ in Poitiers. It is already used to study the turbulence generated by those fractal grids and a specific acoustic modulus, based on the Curle analogy will be added to investigate the acoustic field of this flow. Due to the multiscale nature of the flow and the expensive cost of an acoustic prediction, this project requires state-of-the art top-end parallel computing.

RBflow

Project Title: Turbulent thermal convection at very high Rayleigh numbers
Project Leader: Prof.Dr. Detlef Lohse, University of Twente, Faculty of Science and Technology, Enschede, The Netherlands
Resource Awarded: 3,000,000 core hours on LRZ – HLRB II, SARA – Huygens P6
Details

Collaborators:
Guenter Ahlers, University of California, Department pf Physics and iQCD, Santa Barbara, USA
Enrico Calzavarini, ENS-Lyon Laboratorie de Physique, Lyon, France
Prof.Dr. Herman Clercx, Technical University of Eindhoven, Department of Applied Physics, Eindhoven, The Netherlands
Siegfried Grossman, Philipps-Universität Marburg, Germany
Kazuyasu Sugiyama, Tokyo University, Japan
Penger Tong, The Hong Kong University of Science & Technology, Hong Kong, China
Prof.Dr. Federico Toschi, Technical University of Eindhoven, Department of Applied Physics, Eindhoven, The Netherlands
Roberto Verzicco, University of Rome Tor Vergata, Italy
Ke-Qing Xia, The Chinese University of Hong Kong, Hong Kong, China
Abstract:
Turbulent convection of a fluid contained between two parallel plates and heated from below, known as Rayleigh-Bénard convection, continues to be a topic of intense research. For given aspect ratio Γ = D/L (D is the cell diameter and L its height) and given geometry, Rayleigh-Bénard convection is determined by the Rayleigh number (measure of the temperature difference) and the Prandtl number (fluid property). The problem is studied both experimentally and with simulations, since both methods are complementary. In experiments it is not possible to accurately measure the heat transfer, while determining the flow field at the same time. This is possible in simulations where one has full access to the complete flow field while the heat transfer properties can be determined. However, due to the fine mesh necessary to accurately resolve the flow, the Rayleigh number that can be obtained in simulations is limited. The agreement between results obtained from experiments and simulations is very good once the resolution of the simulation is sufficient. This allowed results from simulations to be used to clarify important experimental issues. At higher Ra numbers than currently have been reached by high resolution simulations the experimental data start to deviate. Therefore high resolution simulations for these higher Ra numbers needed. The simulation results will be compared with the existing experimental data and can help in explaining deviations found in experimental data.

ScalLB

Project Title: Simulation of transport phenomena in open-cell foams with a scalable lattice Boltzmann flow solver
Project Leader: Dr. Thomas Zeiser, FAU Erlangen-Nürnberg, Erlangen, Germany
Resource Awarded: 800,000 core hours on FZJ – JuRoPA, CINECA – SP6, EPCC – HECToR QC2, EPCC – HECToR XT6
Details

Collaborators:
Dr. Hannsjoerg Freund, Max Planck Institute for Dynamics of Complex Technical Systems, Magdeburg, Germany
Abstract:
The aim of the present project is twofold: (1) Starting point is a challenging problem from chemical reaction engineering, i.e. the application of computational flow simulations to support the development of new chemical reactors. (2) These simulations are complemented by research from the area of computational science to investigate the characteristics and suitability of different high performance architectures for the applied highly parallel lattice Boltzmann flow solver.
In the chemical process industries, the majority of heterogeneously catalyzed gasphase reactions are carried out in tubular fixed-bed reactors that contain a so-called ’random packing’. However, owing to this inhomogeneous and incoherent geometrical structure, such conventional fixed-bed reactors exhibit several drawbacks that result from the non-uniform distribution of the velocity field and the concentration field, respectively. A promising alternative is the use of consolidated structures (e.g. ceramic foams or monoliths) as catalyst support. Despite their clear advantages, the application of consolidated catalytic supports is still limited to very few examples, because as of today, there is no quantitative understanding of the structural influence of e.g. the local foam structure on the fluid dynamics and the heat or mass transport (and thus on the reactor performance). The lattice Boltzmann flow simulations carried out within the present project will shed some light on local transport phenomena and their correlation to the local structure.
Parallel lattice Boltzmann codes have been used in e.g. the procurements of LRZ and HLRS to quantify performance characteristics. The computational science aspect of this project therefore is to continue with architecture specific optimizations of the applied lattice Boltzmann code and to compare architectural characteristics of the wide range of different systems available within DEISA.

ShearMHD

Project Title: Sub-Kolmogorov-scale fluctuations in wall-bounded hydrodynamic and magnetohydrodynamic shear flows
Project Leader: Dr. Thomas Boeck, Technische Universität Ilmenau, Institute for Thermodynamics and Fluid Mechanics, Ilmenau, Germany
Resource Awarded: 4,253,600 core hours on EPCC – HECToR QC2, CSC – Louhi XT
Details

Collaborators:
Dr. Dmitry Krasnov, Technische Universität Ilmenau, Institute for Thermodynamics and Fluid Mechanics, Ilmenau, Germany
Prof.Dr. Jörg Schumacher, Technische Universität Ilmenau, Institute for Thermodynamics and Fluid Mechanics, Ilmenau, Germany
Oleg Zikanov, University of Michigan, Dearborn, USA
Abstract:
The interaction of turbulence and mean shear is an essential feature of many turbulent flows in nature and technology. Many aspects of shear flow turbulence have been studied in experiments and simulations, but on a fundamental level the understanding is far from complete. While numerical simulations cannot compete with experiments in terms of Reynolds number, they can accurately resolve turbulent high-amplitude fluctuations at the smallest scales of the flow. In simulations of homogeneous isotropic turbulence, such a statistical analysis of velocity gradients has recently received significant attention as it appears to be directly linked to the intermittency in the inertial cascade range and to the fundametal issue of universality of turbulence. This approach requires grid spacings below the Kolmogorov dissipation scale and preferably a spectral numerical method for the accurate computation of gradients. In this proposal, we want to extend these analyses to shear turbulence in a channel, where the properties of the flow depend on the wall-normal coordinate. In addition, we wish to examine the effect of a homogeneous, wallnormal magnetic field on the smallest scales. The magnetic damping of turbulence by the induced currents introduces a strong anisotropy of gradients, which should become particularly significant in the dissipation range. The central question is if the small-scale turbulence is affected by shear and magnetic field. Our planned studies require a non-magnetic and a magnetohydrodynamic channel flow simulation with a pseudospectral Fourier-Chebyshev method at resolutions beyond 10243 grid points.

waLBErla

Project Title: Widely Applicable Lattice Boltzmann from Erlangen
Project Leader: Jan Goetz, FAU Erlangen-Nürnberg, Erlangen, Germany
Resource Awarded: 640,000 core hours on FZJ – JuRoPA, EPCC – HECToR QC2, EPCC – HECToR XT6
Details

Collaborators:
Dominik Bartuschat – FAU Erlangen-Nürnberg, Erlangen, Germany
Stefan Donath – FAU Erlangen-Nürnberg, Erlangen, Germany
Christian Feichtinger – FAU Erlangen-Nürnberg, Erlangen, Germany
Prof.Dr. Ulrich Ruede – FAU Erlangen-Nürnberg, Erlangen, Germany
Prof.Dr. Karl-Ernst Wirth- FAU Erlangen-Nürnberg, Erlangen, Germany
Abstract:
Simulations of particulate flows are crucial for the modeling of many natural phenomena and for the optimization of related industrial applications. Sedimentation and fluidization processes are important examples. Many of the currently established simulation methods, for instance molecular dynamics or particle hydrodynamics, do not resolve the particles in the flow, but treat them as point masses without explicitly accounting for individual frictional collisions. In our approach, a 3D lattice Boltzmann fluid simulation and a multibody dynamics simulation are dynamically coupled in order to fully resolve the motion of immersed particles. For a detailed understanding of the physical phenomena within particulate flows, the algorithms will be applied, verified and improved to simulate real world scenarios. Therefor, millions of geometrically modeled objects need to be simulated, resulting in a huge computational and memory demand. All algorithms of the coupled solver are incorporated in a massively parallel software framework, named waLBerla, which shows good scaling results on thousands of cores. It will support the increasing number of processors of current and upcoming supercomputers and the further development of numerical and physical models and of parallel computing environments.
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Materials Science (11)

DEFUDIMA

Project Title: Design of fullerene and metal-diothiolene-based materials for photonic applications
Project Leader: Dr. Manthos G. Papadopoulos, National Hellenic Research Foundation, Institute of Organic and Pharmaceutical Chemistry, Athens, Greece
Resource Awarded: 960,000 core hours on CINECA – SP6
Details

Collaborators:
Prof. Bernard Kirtman, University of California, Santa Barbara, USA
Dr. Josep Maria Luis, University of Girona, Department of Chemistry, Girona, Spain
Abstract:
The goal of this project is the design of materials, based on fullerenes and M-dithiolenes, where M=Ni, Pd etc., for photonic applications. The increasing demand for faster data processing, storage and distribution can only be fulfilled by ongoing miniaturisation of the basic electronic devices. Photonic technology, where light is used as information carrier instead of electrons, is considered to offer the answer. Key parameters for such a design are the nonlinear optical properties (NLO). Since the systems of interest are large, they involve hundreds of atoms and thousands of basis functions, we shall employ efficient computational techniques. The proposed calculations involve: (i) Optimization of the geometry of the designed structures, (ii) Study of the diradical character of the metal-dithiolenes and (iii) Computation of the linear and NLO properties of the designed derivatives. For the calculations, a systematic series of basis sets and a hierarchy methods for taking into account correlation (e.g. CASSCF, MP2, DFT etc) will be employed.

HiPHyQMC

Project Title: Coupled Electron-Ion Monte Carlo Study of High Pressure Hydrogen
Project Leader: Carlo Pierleoni, Universita di Roma la Sapienza, Department of Physics, Italy
Resource Awarded: 1,000,000 core hours on SARA – Huygens P6
Details

Collaborators:
David. M. Ceperley, University of Illinois at Urbana-Champaign, Department of Physics, USA
Markus Holzmann, LPMMC, CNRS, , Grenoble, France
Elisa Liberatore, Universita di Roma la Sapienza, Department of Physics, Italy
Miguel A. Morales, University of Illinois at Urbana-Champaign, Department of Physics, USA
Abstract:
We propose to apply ab-initio methods to study the physics of hydrogen at high pressure, a long standing problem in condensed matter physics. The problem is particularly challenging since several energy scales are relevant (electronic correlations, zero-point energy for the protons, energy difference between several crystal structures) in the region of phase diagram where most of the interesting physics occurs (molecular dissociation, melting of molecular and monoatomic crystals, metal-insulator transition). Recently we have developed a new ab-initio simulation method particularly suitable for attacking this problem: the Coupled Electron Ion Monte Carlo Method (CEIMC). At variance with the standard ab-initio methods based on Density Functional Theory (DFT), in CEIMC we employ ground state Quantum Monte Carlo (QMC) to solve the electronic problem, and classical or Path Integral MC to sample the protons configurational space. CEIMC is therefore expected to be more accurate than DFT based methods, in particular close to molecular dissociation a process which DFT does not describe accurately enough. Recent improvements in trial wave functions employed in CEIMC allow to perform an accurate and systematic investigation of the physics of hydrogen. We have already computed the Equation of State (EOS) in the range of pressure 2 Mbars# P #20 Mbars and temperatures 2000K# T #10000 K and compared the results with prediction from the so called, Born-Oppenheimer molecular dynamics (BOMD). The aim of the present project is to continue the systematic exploration of high pressure hydrogen, in particular we want to perform:
1. a more refined study of the molecular dissociation regime in the fluid phase. We have already evidence that the dissociation process is very sensitive to the particular methods applied. We have found noticeable differences using two different DFT methods within BOMD (different pseudopotentials). It is therefore crucial to obtain predictions from an independent and accurate method such as CEIMC.
2. an accurate determination of the melting line of both molecular and atomic hydrogen. It has been speculated that the molecular crystal has a reentrant melting line and that the transition from the molecular crystal at lower pressure to the atomic crystal at higher pressure occurs through a low temperature liquid phase stabilized by the zero-point energy of protons. We intend to explore this phenomenology and clarify which of the possible proposed scenarios is more realistic.

HONEYCOM

Project Title: Novel Crystals with Honeycomb Structure
Project Leader: Prof. Salim Ciraci, UNAM, Institute of Materials Science and Nanotechnology, Ankara, Turkey
Resource Awarded: 248,832 core hours on CSC – Louhi XT
Details

Abstract:
Band structure of graphene, which is derived from its planar honeycomb structure leads to charge carriers resembling massless Dirac fermions with unusual properties. It has been questioned that whether materials like Si, Ge, GaAs, GaN etc having well developed microelectronic and optoelectronic technologies can form stable honeycomb structures, which may display properties similar to those of graphene. More recently, we showed that, in fact, Si and Ge can form stable and buckled honeycomb structure with linear bands crossing at the Dirac points, where electrons and holes have very high Fermi velocity and exhibit ambipolar effects. In this project we will elaborate the above prediction for novel applications where one can take advantage of all the expertise and technologies developed for Si, Ge, GaAs etc in several decades. Our project comprises following work packages: (i) Based on phonon and finite temperature ab-initio molecular dynamics calculations we will perform an extensive search for new materials forming honeycomb structures. These are, in addition to Si, Ge, other binary compounds of Group IV elements, III-V and II-VI compounds, specific metals and MX2 type materials, etc. (ii) We will examine whether new honeycomb structures form nanoribbons or nanobelts with different chiral angles. These nanoribbons are expected to have band gaps varying with their widths. Moreover specific nanoribbons may display magnetic properties depending on their chiral angle, and the passivation of their edges. Permanent magnetic moments can also be attained by specific vacancy defects. This situation provides us with complex quantum structures and superlattices showing the effects of multiple quantum wells or quantum dots, spin valves, etc. (iii) Finally, we will investigate the functionalization of honeycomb nanoribbons or sheets through geometry, adatom decoration, heterojunction formation and uniaxial plastic deformation for novel single and integrated spintronic devices and sensors. Project involves complex and high performance computations based on quantum mechanics with important applications in electronics, spintronics and biotechnology. In addition to large scale simulations, we will elaborate ab-initio, finite temperature molecular dynamics method as an efficient method to test the stability of nanostructures.

MWLAUC

Project Title: Size and shape analysis of molecules and particles by Analytical Ultracentrifugation using UltraScan
Project Leader: Helmut Cölfen, Max Planck Institute of Colloids and Interfaces, Germany
Resource Awarded: 630,000 core hours on FZJ – JuRoPA
Details

Abstract:
Analytical Ultracentrifugation(AUC) is a powerful tool to determine size and shape of molecules and particles even if they are present in complex mixtures. Recently, a new multiwavelength UV/Vis absorption detector became available, which can detect the sedimenting sample for up to 800 wavelengths instead of only one. The sedimentation profiles for each detection wavelength allow the analysis of sample size and shape with sophisticated software packages like UltraScan. For the multiwavelength detector, the information content is much higher than for previous detectors since the wavelength dimension is added. Data files for a typical run can be up to several hundred Mb of data, which need to be fitted to adaptive space-time finite element solutions (ASTFEM solutions, [2, 3]) to the Lamm equation of sedimentation and diffusion transport in the analytical ultracentrifuge to extract the size and shape information. The main computation kernel is a divide and conquer non-negative least squares method and the finite element simulations. This is a computationally intensive process. We use a supercomputer to be able to evaluate key experiments from the areas of Medicine, Biophysics, Materials Science and Chemistry to characterize complex samples which fulfil the requirements that 1) they are very important and 2) key information can be obtained about these samples in physiological solution states, which contributes much to the understanding and 3) this key information can only be obtained by multiwavelength AUC. Examples are growth processes of metals or semiconductors with size dependent optical properties, interactions of particles with biomolecules (Nanotoxicology), the early stages of crystallization processes or complex interacting biomolecules, which are relevant for biophysics, biochemistry, molecular biology or molecular medicine.

NANOPARS2

Project Title: Parallel Simulation of Electron Transport in Nanostructures
Project Leader: Boris N. Chetverushkin, Institute for Mathematical Modeling of RAS, Russia
Resource Awarded: 31,457 core hours on BSC – MareNostrum
Details

Collaborators:
Sergey V. Polyakov, Institute for Mathematical Modeling of RAS, Russia
Abstract:
The aim of the project is to continue of investigation the electron transport processes in the nanostructures for the purpose of creation of the next generation of electronic devices, using quantum effects. We intend to consider electron processes in the semiconductor nanostructures with two-dimensional electron gas and the electron auto-emission processes in silicon cathodes and carbon tubes with nano sizes. The suggested problems are of great innovative potential. Most of the program support for the project is already elaborated and adapted to high-performance computing. Use of DEISA systems can significantly put forward the numerical simulations and to increase the accuracy of computational results.

NetPhase

Project Title: Neural Network interatomic potentials for phase change materials
Project Leader: Michele Parrinello, ETH Zurich, Switzerland
Resource Awarded: 495,000 core hours on EPCC – HECToR QC2, EPCC – HECToR XT6
Details

Collaborators:
Joerg Behler, Ruhr-Universität Bochum, Germany
Marco Bernasconi, University of Milano-Bicocca, Dept. Materials Science, Italy
Abstract:
Phase change materials are attracting an increasing interest worldwide for applications in Phase Change non volatile Memories (PCM). A PCM is essentially a resistor of a thin film of a chalcogenide material (typically Ge2Sb2Te5, GST) with a low field resistance which changes by several orders of magnitude depending on the state of GST, metallic in the crystalline form and insulating in the amorphous phase. Programming the memory requires a relatively large current to heat up the GST and induce reversibly the phase change, either the melting of the crystal and subsequent amorphization or the recrystallization of the amorphous. A very attractive option to reduce the programming current, which is still an issue for future scaled PCM technologies, involves the change of the device geometry with the use of chalcogenide nanowires (GST or GeTe). In this project we plan to perform atomistic simulations of the phase change dynamics in GeTe to assess the dependence of the melting/crystallization temperature on the size/shape of the nanoparticles. To this aim we will develope empirical interatomic potentials with ab-initio accuracy by fitting large ab-initio databases within a novel neural network (NN) scheme we have recently validated with the simulations of the phase diagram of silicon (Behler et al, Phys. Rev. Lett. 100, 185501 (2008)).

ORGCAT

Project Title: Theoretical insights into the mechanisms of organocatalytic asymmetric aldol reactions in aqueous media
Project Leader: Marco Masia, University of Sassari, Department of Chemistry, Italy
Resource Awarded: 700,000 core hours on BSC – MareNostrum
Details

Collaborators:
Maria Angels Carvajal Barba, Universitat Rovira i Virgili, Departament de Química Física, Spain
Jordi Ribas Ariño, Ruhr-Universität Bochum, Germany
Abstract:
The development of small organic molecules that catalyze enantioselective reactions in water is currently a highly sought goal in chemistry. In particular, the asymetric organocatalytic aldol reaction, which is a synthetically key carbon-carbon bond-forming reaction, is being extensively studied by many experimental research groups. In fact, it has been recently discovered [Aratake, S. et al. Chem. Commun. 2007, 2524] that the amide of S-proline is able to catalyze the self-aldol reaction of propanal in water with good enantioselectivity. This is the first case of a small organic molecule catalyzing the asymetric, direct aldol reaction in water. The aim of our project is to explore by means of computational simulations the mechanism of such reaction, which is thought to proceed via an enamine intermediate. Specifically, we want to address the following points: a) which is the free energy profile for the reaction; b) which are the key parameters controlling the enantioselectivity of the reaction; c) which hydrogen bonds are fundamental for the reaction, and how do they affect the outcome of the reaction; and, d) which is the role played by the solvent. In order to carry out the study we will employ ab initio molecular dynamics and metadynamics. After having studied this reaction, we will apply the same methodology to the study of the aldol reaction of benzaldehyde with cyclohexanone catalysed by siloxyproline, a very efficient and stereoselective reaction performed in excess of water [Y. Hayashi. et al. Angew. Chem. Int. Ed. 2006, 45, 958], which takes place in a biphasic system.

PARMC

Project Title: Parallel Monte-Carlo for Critical Phenomena Description in Many Particle Systems
Project Leader: Jevgenijs Kaupužs, University of Latvia, Institute of Mathematics and Computer Science, Riga, Latvia
Resource Awarded: 207,360 core hours on SARA – Huygens P6
Details

Collaborators:
Janis Rimshans, University of Liepaja, Institute of Mathematical Sciences and Information Technologies, Latvia
Abstract:
Monte Carlo (MC) methods are widely used to simulate various lattice spin models near the critical (phase transition) point. It serves as a non-perturbative method to verify analytical predictions for the critical exponents in three–dimensional cases, where exact and rigorous analytical solutions are not known. Apart from the critical point, the numerical verification of the Goldstone mode singularity in 3D XY model and other spin models with continuous rotational symmetry also is of interest and is done by the Monte Carlo simulation. One of the most effective algorithms (or, in fact, the most effective one) to simulate the equilibrium properties near and at the critical point is the famous Wolff’s cluster algorithm. However, because of difficulties in its parallelisation, a serial code is usually used here. Project proposes elaboration and implementation an appropriate parrallel Wolff’s algorithm for critical phenomena description in many particle systems. Particularly, it would help in simulation of very large lattices near the critical point, since it requires remarkable computation time and resources.

QUNA

Project Title: Quantum phenomena in molecular-based nanomagnets
Project Leader: Prof. Dr. Grzegorz Kamieniarz, University Poznan, Department of Physics, Poznan, Poland
Resource Awarded: 399,630 core hours on RZG – VIP, RZG – Genius, EPCC – HECToR QC2, EPCC – HECToR XT6
Details

Collaborators:
Federico Totti, University di Firenzeo, Dipartimento di Chimica, Italy
Prof. Richard Winpenny, University of Manchester, School of Chemistry, Manchester, UK
Abstract:
Molecular-based metallic clusters and chains behave like individual quantum nanomagnets, displaying quantum phenomena on macroscopic scale. In view of potential applications of such materials in magnetic storage devices or in envisaged quantum computer processor as well as in the low-temperature refrigerants, the accurate simulation of these complex objects becomes the key issue. The magneto-structural correlations, the role and mechanism of magnetic anisotropy and intrinsic quantum effects following from the geometrical frustration induced by the topological arrangement of spins or particular interactions count among the new challenges for computer simulations.
The simulations planned in the QUNA project address the quantum phenomenological models which are the most reliable theoretical representatives of the physical molecular-based nanomagnets investigated recently and their reliability from the fundamental microscopic point of view assessed by the well established first-principle electronic structure calculations. Exploiting a number of deterministic verified techniques (exact diagonalization, quantum transfer matrix , density-matrix renormalization group), the model calculations will be performed without any uncontrolled approximations and will be numerically accurate.
The chromium-based rings which are outstanding materials for quantum information processing and for low-temperature cooling will be the principal objects of investigation. The real challenges appear for the molecules containing more than eight CrIII S=3/2 ions and/or are doped by magnetic NiII or CuII ions, nevertheless the exact energy spectra, S-mixing, the total spin oscillations essential for quantum coherence and frustration phenomena important for magnetic refrigeration will be accomplished. Interesting behaviour characteristic of single-chain magnets for canted MnIII antiferromagnetic chains with magneto-structural correlations and for rare-earth compounds with interaction-driven frustration will be addressed in the framework of quantum approach.

SIMUDS

Project Title: Simulation of Uranium Dioxide Surfaces
Project Leader: Dr. Matthias Krack, Paul Scherrer Institut (PSI), Switzerland
Resource Awarded: 1,215,000 core hours on RZG – VIP
Details

Collaborators:
Dr. Joost VandeVondele, University of Zurich, Zürich, Switzerland
Abstract:
Uranium dioxide (UO2) is the main nuclear fuel operated world wide in today’s light water reactors. A tremendous experience base has been accumulated over the years that allows efficient fuel exploitation up to high levels of burn-up. Irradiation experiments continue to be key elements in developing the necessary experience base. Unfortunately, irradiation experiments require very significant resources and time. Hence, approaches to reduce the experimental effort in favour of more computational analysis are very desirable. To this end the development, validation, and application of new computational tools exploiting the performance of current cutting-edge supercomputing facilities is required. In the proposed project we plan to investigate UO2 surfaces using a state-of-the-art electronic structure method based on density functional theory (DFT). In these unique calculations we will establish for the first time the structure and relative stability of various UO2 surfaces using hybrid functionals. These calculations will represent a benchmark for future work, and establish the value of our approach for this important class of materials. The CP2K program package (http://cp2k.berlios.de) will be employed for the study. The activity will be linked to the EU FP7 project F-BRIDGE (http://www.f-bridge.eu).

TRIBCHEM

Project Title: Ab initio simulations of tribochemical reactions
Project Leader: Maria Clelia Righi, INFM-CNR S3, Modena, Italy
Resource Awarded: 500,000 core hours on CSC – Louhi XT
Details

Abstract:
Tribochemichal reactions play a central role in determining the tribological properties of materials, because they modify the termination of sliding surfaces, with consequent modifications of their properties of adhesion, resistance to wear and friction coefficient. This is the basic principle for the functionality of chemical additives which are present in motor oils, and it also explains the influence of ambient conditions, in particular of air humidity, on the frictional properties of carbon-based materials. Tribochemical reactions are complex problem, involving dissipation of frictional energy, shear strains, high pressures, molecular confinement, and are difficult to be described by experiments. The aim of the present project is to apply ab initio simulations to provide understanding on tribochemical reactions. The quantum-mechanical parameter-free description offers the possibility to open a window on the complex scenario of tribochemical processes. In this project we will considered diamond sliding interfaces interacting which water, which represent a well defined problem of strategic interest for present research in nanotribology. Our simulations will be a fundamental computational benchmark for the study of problems of tribochemestry.
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Plasma & Particle Physics (13)

BSMsim

Project Title: Simulations of Beyond the Standard Model theories
Project Leader: Kari Rummukainen, University of Helsinki, Department of Physics, Finland
Resource Awarded: 2,160,000 core hours on EPCC – HECToR QC2, EPCC – HECToR XT6
Details

Collaborators:
Kimmo Tuominen, University of Jyväskylä, Finland
Abstract:
The Standard Model of particle physics has been extremely successful in describing the all results from particle physics experiments. However, there are tantalising hints for physics beyond the Standard Model from astrophysical observations and also from theoretical analysis. Thus, it is possible that LHC will find signs of this ’new physics’. Technicolor and other strongly interacting models are among the most popular alternatives for the new physics. However, it will be very important to know the detailed physical properties of the theory in order to be able to compare the predictions of the theory with the experiments. These models rely on so-called strong coupling phenomena, making their study with analytical methods difficult and often impossible. Only large-scale numerical simulations can yield reliable quantitative results; however, so far only initial studies have been made, and most of the relevant questions remain open.
The simulation set-up resembles the well-studied lattice QCD, but with different gauge fields and fermions in different representations. We have developed a very flexible simulation program suitable for studying this class of problems. It can simulate any gauge group and fermions with varying representations. In this project we aim to study the physical particle spectrum and the evolution of the coupling constant as a function of the energy in a selected set of candidate theories. The theories we study are SU(2) and SU(3) gauge field theories with adjoint or sextet representation quarks. The studies are done with non-perturbatively O(a) improved lattice theory, which will be implemented as the first stage of the project.

EUTERPE2

Project Title: Global electromagnetic gyrokinetic simulation in 3D equilibria
Project Leader: Dr. Ralf Kleiber, Max Planck Institute of Plasma Physics (IPP), Greifswald, Germany
Resource Awarded: 1,000,000 core hours on CINECA – SP6
Details

Collaborators:
Dr. F. Castejón, CIEMAT para Fusión, Spain
Prof. Laurent Villard, CRPP-EPFL, Lausanne, Switzerland
Abstract:
Simulations of plasma microinstabilities and related turbulence are a necessary complement to stellarator experiments as e.g. Wendelstein 7-X. Especially important are full torus simulations for three-dimensional stellarator configurations. Gyrokinetics as a first principle based theory is well suited to describe the relevant physics. An established and flexible method for solving the gyrokinetic system of equations is the simulation via the particle-in-cell (PIC) Monte-Carlo method. For this purpose the EUTERPE code has been established which originally solved the gyrokinetic equation globally in arbitrary stellarator geometry including kinetic electrons, electromagnetic perturbations (also the code includes all the nonlinear terms). With the availability of up-to-date high performance computing hardware it is thus possible to further enhance the physical content of the simulations. The full kinetic treatment of the electrons will include trapped particle effects and the inclusion of electromagnetic effects will extend the scope of applicability to the magnetohydrodynamic (MHD) regime. These developments will make EUTERPE the first code worldwide that is able to simulate global gyrokinetic electromagnetic instabilities in three dimensions. Further physics can be included by using collisions for each species. To address the important problem of the interaction of fast ions with MHD modes in a simplified way, a version of the code is under development in which the non-linear particle response is coupled to the linear MHD equations.

fullfgk3

Project Title: Full f gyrokinetic simulation of plasma edge
Project Leader: Jukka Heikkinen, VTT (Euratom-Tekes association), Espoo, Finland
Resource Awarded: 1,966,080 core hours on EPCC – HECToR QC2, EPCC – HECToR XT6
Details

Collaborators:
Timo Kiviniemi, Aalto University (Euraton-Tekes association), Espoo, Finland
Francisco Ogando, Spanish National University for Distance Education (UNED), Spain
Abstract:
Understanding the plasma turbulence is of major importance for success of ITER, which is in turn the most important step in the development of fusion energy. ELMFIRE is a gyrokinetic plasma simulation code developed to study the dynamics of turbulence and its influence on plasma global behaviour. ELMFIRE can be used, and has already been used, to understand the physics underlying the formation and development of plasma turbulence and its undesirable effects on plasma confinement.
Of particular importance in the study of plasma confinement is the transition between L and H states, referring to Low and High confinement states. Understanding the way to induce an L-H transition in a plasma would lead to an immediate increase of plasma confinement applicable to different plasma devices. The DECI resources obtained for this year have supported simulations where agreement of the simulated plasma poloidal rotation and contemporary synthetic diagnostics with the experimentally measured Doppler reflectometric signal was observed. Further understanding of pedestal transport and its control has been acquired. The diagnostics of turbulent structures has been improved by correlation studies. These calculations have been so far promising and are now proposed to be continued with more memory-efficient code version (extending the calculations into the SOL region) for longer (and heavier) simulations to collisional time scale.

HADWIDTH

Project Title: Calculating hadron widths in quantum chromodynamics
Project Leader: Dr. Laurent Lellouch, Centre de Physique Théorique, Marseille, France
Resource Awarded: 1,446,875 core hours on FZJ – JUGENE
Details

Collaborators:
Prof.Dr. Zoltán Fodor, Universität Wuppertal, Fachbereich C – Physik, Germany
Dr. Sandor Katz, Eötvös Loránd University, Institute for Physics, Budapest, Hungary
Abstract:
We have good reasons to believe that quantum chromodynamics (QCD) describes the interactions between quarks and gluons at low energies, where these elementary constituents combine into hadrons in a highly nonlinear fashion. A further confirmation of this fact was provided by our collaboration’s calculation of light hadron masses with fully controlled systematic uncertainties (Science 322, 1224, Nov. 2008). Our results are in complete agreement with the experimentally measured masses to within a few percent. However, there are important effects which such a calculation only tests indirectly: the creation and annihilation of quarkantiquark pairs, which is allowed in accordance with Heisenberg’s uncertainty principle. These effects have been particularly challenging to account for in quantitative investigations of nonperturbative QCD and have been the focus of most of the activity in the field in the last few years. Here we propose to test these effects directly by studying the emblematic decay of the rho meson into two pions, using lattice QCD. We will perform calculations in the full dynamical 2+1 flavor theory, with a strange quark at its physical mass and degenerate up and down quarks taken all the way down to their physical masses. This will obviate the need for difficult extrapolations of results obtained from simulations carried out with heavier quarks. Such calculations are only now becoming feasible, thanks to improvements in algorithms and to the advent of petascale computers. Our studies will provide a reliable determination of the rho meson decay width in QCD which is free of extraneous model assumptions and will mark an important first step in the calculation of hadron widths with fully controlled uncertainties. Moreover, the techniques and codes developped for these studies will be applicable to other important problems, such as the direct violation of CP symmetry in the weak decays of kaons.

HPLQCD

Project Title: High Precision Lattice QCD
Project Leader: Prof.Dr. Zoltán Fodor, Universität Wuppertal, Fachbereich C – Physik, Germany
Resource Awarded: 9,900,000 core hours on FZJ – JUGENE, IDRIS – BABEL, FZJ – JuRoPA, HLRS – Laki
Details

Collaborators:
Dr. Sandor Katz, Eötvös Loránd University, Institute for Physics, Budapest, Hungary
Dr. Laurent Lellouch, Centre de Physique Théorique, Marseille, France
Abstract:
With the advent of Petascale supercomputers, high precision Lattice QCD (LQCD) calculations finally have become possible, more than 30 years after Wilson’s seminal papers introducing the approach. This is a time of opportunity, where controlled and precise calculations for many observables are feasible for the first time. The key ingredient is reducing extrapolation ranges by simulating directly at the physical pion mass value for a number of different lattice spacings, which is, however, feasible only with our new improved simulation algorithms.
Since our pioneering calculation of the light hadron mass spectrum with fully controlled systematic errors (Science 322, 1224, Nov. 2008), we have reached the “physical point” (i.e. tuned the pion mass down to its physical value at 135 MeV) for two lattice spacings and have gathered moderate statistics at these points. Here, we propose to improve our statistics and to extend our set of gauge field ensembles by an additional ensemble with fine lattice spacing and physical pion masses. This additional data point will help us control chiral extrapolations at this lattice spacing or make these superfluous altogether, which, together with the increased statistics, will greatly improve the precision and the predictive power of our continuum extrapolated physics results.
Our main physics aim is to compute highly precise estimates of the u-, d- and s- quark masses. These fundamental parameters of Standard Model of Elementary Particle Physics are known only to very low accuracy, a situation that we hope to improve on dramatically with our simulation. Furthermore, we hope to compute precision estimates of hadron masses, weak matrix elements, hadron structure functions and other quantities of phenomenological importance.

HPQCD2

Project Title: Perturbation theory for lattice QCD
Project Leader: Dr. Alistair Hart, University of Edinburgh, UK
Resource Awarded: 786,000 core hours on HLRS – Laki, CSC – Louhi XT
Details

Collaborators:
Prof. Ronald Horgan, Cambridge University, UK
Dr. Georg von Hippel, DESY-Zeuthen, Germany
Abstract:
Lattice QCD calculations are crucial to understanding and interpreting the results from particle collider experiments such as at the upcoming LHC in CERN. The simulations are numerically very expensive and require high-capability HPC resources. Theoretical calculations can be carried out to improve the accuracy and efficiency of the simulations. These supporting, ’improvement’ calculations can be carried out using capacity HPC resources.
In this project we continue to use DEISA resources to carry out such improvement calculations to enable lattice QCD simulations to uncover signals of new, ’Beyond the Standard Model’ physics in experimental data. We principally focus on improvements for simulations describing the physically interesting decays of heavy B-mesons. In doing so, we will develop optimised numerical integration tools for use more widely in scientific calculations on a variety of supercomputer architectures.

LIMA

Project Title: Laser Accelerated Ions in Solid Targets for Medical Applications
Project Leader: Luís O. Silva, Instituto Superior Técnico, Portugal
Resource Awarded: 475,200 core hours on FZJ – JUGENE
Details

Collaborators:
Warren Mori, University of California, Los Angeles, USA
Abstract:
Ultra intense lasers are opening new research fronts, from laboratory astrophysics to probing the quantum vacuum, from radiation sources to particle accelerators. One of the most exciting applications is ion acceleration in solid targets, which promises to deliver ion beams with features that can be of extreme relevance for medical applications, namely cancer therapy. Up to now, and in experiments, ion beams with energies up to a few MeV have been measured; medical applications require, however, energies in the 100 – 200 MeV. Novel laser systems in the multi-PW range, with intensities in excess of 1022 W/cm2, will provide the laser intensities capable of exploring the different ion acceleration mechanisms in solid targets (from plasma expansion to radiation pressure dominated regime, and including proton acceleration) and of accelerating ions to the required parameters for medical applications. In this proposal, and using massively parallel simulations, we aim to determine, for the first time with realistic target properties (e.g. density, composition, dimensions) and the correct simulation dimensionality, the main features of the ion beams accelerated in nanometer scale to micron scale solid structured/unstructured targets including all the relevant microphysics/field dynamics, with the particle-in-cell code OSIRIS, and with the goal of demonstrating the potential of laser accelerated ion beams for applications, with an emphasis on medical applications associated with cancer therapy.

LQCDFF

Project Title: Lattice QCD for flavour physics
Project Leader: Prof. Jonathan Flynn, University of Southampton, UK
Resource Awarded: 3,472,105 core hours on IDRIS – BABEL, FZJ – JuRoPA, CSC – Louhi XT
Details

Collaborators:
Dr. Peter Boyle, University of Edinburgh, School of Physics, UK
Dr. Andreas Juttner, Johannes Gutenberg Universitat Mainz, Institut fur Kernphysik, Mainz, Germany
Prof. Richard Kenway, University of Edinburgh, School of Physics, UK
Abstract:
Quarks are the fundamental particles making up 99.9 per cent of ordinary matter. They are bound together by the strong nuclear force, mediated by the exchange of gluons. The theory of quark and gluon interactions is Quantum Chromodynamics, or QCD. The strong force is actually weak when the quarks are close together but grows as you try to separate them, making it impossible to isolate a single quark, a property known as ’confinement’. This means that in experiments we do not detect quarks and gluons directly but instead see particles which are complicated bound states. It is thus very hard to determine the basic properties of the six types or flavours of quark, such as their masses and the strengths of the interactions which turn one flavour of quark into another. The flavour-changing interactions are related to the tiny difference between matter and antimatter, called CP violation, which may help explain why our Universe is dominated by matter (and why we can exist at all).
Supercomputer simulations allow us to discover whether our current theories can explain this or if there is some new physics at work. The simulations are the vital link between fundamental theories and the particles observed in high energy physics experiments. They enable scientists to ’look inside’ quark and gluon bound states, such as the proton and a plethora of other states known collectively as hadrons. The calculations are performed by constructing a discrete four dimensional space-time grid (the lattice) and then solving the fundamental QCD equations on this grid. Such lattice QCD simulations are the only known first-principles method for studying hadronic interactions.

ORBELEM

Project Title: Global gyrokinetic simulations of tokamak turbulence
Project Leader: Dr. Alberto Bottino, Max Planck Institute of Plasma Physics (IPP), Garching, Germany
Resource Awarded: 800,000 core hours on CSC – Louhi XT
Details

Collaborators:
Dr. Stephan Brunner, CRPP-EPFL, Lausanne, Switzerland
Dr. Ben F. Mcmillan, CRPP-EPFL, Lausanne, Switzerland
Prof. Laurent Villard, CRPP-EPFL, Lausanne, Switzerland
Abstract:
The understanding of turbulence in magnetically confined plasmas plays a crucial role on the road to the demonstration of the use of nuclear fusion as a virtually inexhaustible, environmentally benign source of energy anomalous transport of heat, particles and momentum. The unique blend of Monte Carlo Particle-In-Cell and Finite Element techniques used in the ORB5 code, together with advanced noise reduction schemes, makes it a unique tool for such studies. Recent improvements to the code, both on the numerical side with close to ideal scalability demonstrated up to 32k cores, and on the physics side with the inclusion of non-adiabatic electron response, electromagnetic perturbations, collisions and source terms, opens the possibility to simulate larger system sizes and more complete physics with a better accuracy.

QC2D

Project Title: Lattice QC2D at High Baryon Density
Project Leader: Prof. Simon Hands, Swansea University, School of Physical Sciences, Swansea, UK
Resource Awarded: 2,100,000 core hours on RZG – Genius
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Collaborators:
Dr. Jon-Ivar Skullerud, National University of Ireland Maynooth, Department of Theoretical Physics, Maynooth, Ireland
Abstract:
It is proposed to study QCD with two colours (rather than the physical three) at non-zero baryon density. The results should help our understanding of the ultradense states of matter (with densities exceeding 106 tonnes/cm3) thought to be at the cores of astrophysical objects such as neutron stars. In particular, we will study the transition from confined ’nuclear matter’, consisting of well-defined diquark bound states, to deconfined ’quark matter’, which is expected to be degenerate and exhibit similar properties to electrons in a metal as well as exotic new phenomena such as ’colour superconductivity’. The project will employ finer lattice spacings (0.1fm) and larger volumes (3fm3) than any previous study, and in addition to establishing basic thermodynamic information in this under-explored regime, hopes to furnish new results on the excitations and transport properties of dense baryonic matter. In reality, there are three quark colours. However, current simulation techniques all require on probabilistic methods where the action must be real. This is true for three colours in a vacuum, but not true at finite particle density (ie chemical potential μ ≠ 0) where it becomes complex. Having just two colours gives the theory a real action making orthodox four-dimensional lattice QCD Monte Carlo simulation methods applicable. This investigation is an essential first step towards understanding the physics of the full theory at non-zero μ.

SICEC

Project Title: Computer simulations of Coulomb explosions of clusters induced by ultraintense ultrashort laser pulses
Project Leader: Dr. Andreas Heidenreich, Universidad del País Vasco, Donostia-San Sebastian, Spain
Resource Awarded: 300,500 core hours on HLRS – Laki
Details

Collaborators:
Prof. Joshua Jortner, Tel Aviv University, Tel Aviv, Israel
Abstract:
Irradiation of atomic and molecular clusters by ultraintense (1015-1021 Wcm-2) and ultrashort laser pulses (10-250 fs) leads via barrier suppression ionization and electron impact ionization to extreme ionizations of all atoms, e.g. in Xe clusters up to Xe36+. The stripped electrons form, together with their parent ions, a nanoplasma within the cluster, before the highly charged cluster undergoes a Coulomb explosion. Thereby, the ion kinetic energies are so high that nuclear fusion can occur, when hydrogen isotopes are involved. Nuclear fusion can occur between ions of different clusters inside the cluster beam (intercluster fusion) or between ions of the same cluster (intracluster fusion). Intracluster fusion can occur, if ions in the cluster interior expand faster into space than ions in the cluster periphery (“nuclear overrun effect”). A nuclear overrun is observed for ions with different charge/mass ratios and/or sufficient density homogeneities in the cluster. Heavy, highly charged ions like Xe36+ increase the kinetic energy of light atoms substantially by high electrostatic repulsion and by kinematic effects (“energy boosting”).
Our particle trajectory calculations describe the electron and nuclear dynamics of the cluster and its interactions with the laser field. Electrons are treated relativistically but non-quantum mechanically, which is justified by their high kinetic energies.
In our simulations we focus on the energetics and dynamics of the following systems: (1) Large xenon clusters (Xe12000), (2) Energy boosting of large helium clusters (He100000) by an embedded medium size xenon cluster (Xe1000), and (3) D(d,n)4He and 3He(d,p)4He intra­cluster nuclear fusion yields in (D2)k and (D2)k(3He)m clusters with an embedded Xen cluster. Since extremely large clusters (~109 atoms) are needed to achieve appreciable intracluster fusion yields, a scaled particle simulation scheme will be employed, which reduces the number of propagated particles by scaling all particle charges and masses by a uniform factor.

StrongBSM

Project Title: Strong dynamics beyond the Standard Model
Project Leader: Dr. Luigi Del Debbio, University of Edinburgh, UK
Resource Awarded: 405,504 core hours on IDRIS – BABEL
Details

Collaborators:
Dr. Biagio Lucini, University of Swansea, Swansea, UK
Abstract:
The upcoming experiments at the Large Hadron Collider at CERN will explore the structure of matter at unprecedented scales of energy. These results will drive our understanding of physics beyond the Standard Model, and will provide an answer to long-standing problems like the Origin of Mass. Robust theoretical predictions are crucial to interpret any future experimental result. Models have been advocated for BSM physics, which are based on nonperturbative dynamics: the same mechanisms that are responsible for physics at the hadronic level could be at work at higher energies. These ideas can be traced back to the original Technicolor proposals, and have been revived recently as the LHC start-up gets closer. Lattice simulations are a unique tool to provide first-principle results for Quantum Field Theories in the nonperturbative regime. We have pioneered lattice simulations beyond QCD, and the results of our investigations will provide a direct input for the analyses that are going to search for New Physics. The combination of numerical and analytical studies will yield the best tools to investigate strong BSM dynamics, elucidate the viability of these models, and provide a quantitative description of their phenomenology.

V3D3V

Project Title: Vlasov 3D-3V simulations
Project Leader: Prof Francesco Califano, Universita di Pisa, Department of Physics, Italy
Resource Awarded: 1,400,000 core hours on RZG – VIP
Details

Collaborators:
Alexander Schekochihin, University of Oxford, UK
Abstract:
We plane to perform 3D-3V Vlasov-Maxwell simulations focusing on cyclotron heating of ions by anisotropic turbulent cascade of kinetic Alfven fluctuations. The project represents today a major challenge in computational plasma physics to be tackled only by means of European resources.

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