Simulation-based engineering and science



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WTEC Panel Report on

INTERNATIONAL ASSESSMENT OF R&D IN

SIMULATION-BASED ENGINEERING AND SCIENCE

Draft Site Reports—Asia and Europe

*Not for Attribution or Further Distribution*

April 2008

Sharon C. Glotzer (Chair)


Sangtae Kim (Vice Chair)
Peter Cummings
Abhi Deshmukh
Martin Head-Gordon
George Karniadakis
Linda Petzold
Celeste Sagui
Masanobu Shinozuka


This document is sponsored by the National Science Foundation (NSF) under grant No. ENG-0423742 to the World Technology Evaluation Center, Inc. The Government has certain rights in this material. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the authors and do not necessarily reflect the views of the United States Government, the authors’ parent institutions, or WTEC, Inc.
As a draft document, any conclusions are subject to revision.

Copyright 2007 by WTEC, Inc. Copyrights are reserved by individual authors or their assignees except as noted herein. The U.S. Government retains a nonexclusive and nontransferable license to exercise all exclusive rights provided by copyright. Some WTEC final reports are distributed by the National Technical Information Service (NTIS) of the U.S. Department of Commerce. A list of available WTEC reports and information on obtaining them is on the inside back cover of this report.





World Technology Evaluation Center, Inc. (WTEC)

R. D. Shelton, President

Michael DeHaemer, Executive Vice President

Geoffrey M. Holdridge, Vice President for Government Services

David Nelson, Vice President for Development

Ben Benokraitis, Assistant Vice President

L. Pearson, Project Manager

Patricia M.H. Johnson, Director of Publications

Halyna Paikoush, Event Planner and Administrative Support

Table of Contents


Appendix B. Site Reports—Asia




Site: Central Research Institute of Electric Power Industry (CRIEPI) 1

Site: Dalian University of Technology 7

Site: Institute for Molecular Science (IMS) 17

Site: Institute of Computational Mathematics and Scientific/Engineering Computing 20

Site: Institute of Process Engineering, Chinese Academy of Sciences 22

Site: Japan Agency for Marine-Earth Science and Technology


Earth Simulator Center (ESC) 25

Site: Kyoto University 27

Site: Mitsubishi Chemical Group Science and Technology Research Center (MCRC) 31

Site: Nissan Research Center, Fuel Cell Laboratory 34

Site: Peking University Center for Computational Science and Engineering 37

Site: Research Institute for Computational Sciences (RICS)


National Institute of Advanced Industrial Science and Technology (AIST) 39

Site: RIKEN – The Institute of Physical and Chemical Research


Advanced Center for Computing and Communication (ACCC) 42

Site: Shanghai Supercomputer Center 45

Site: Shanghai University 47

Site: The Systems Biology Institute (SBI) 50

Site: Toyota Central R&D Labs, Inc. 53

Site: Tsinghua University Department of Engineering Mechanics 56

Site: University of Tokyo 58

Site: Autonomous University of Barcelona and


Materials Science Institute of Barcelona (ICMAB-CSIC)
Research Center for Nanoscience and Nanotechnology 61

Site: BASF – The Chemical Company 65

Site: Center for Atomic-Scale Materials Design (CAMD)
Technical University of Denmark Department of Physics 70

Site: CERN (European Organization for Nuclear Research) 73

Site: CIMNE (International Center for Numerical Methods in Engineering) 76

Site: Ecole Polytechnique Fédérale de Lausanne (EPFL)


Institute of Analysis and Scientific Computing (IACS) 78

Site: Ecole Polytechnique Fédérale de Lausanne (EPFL), Blue Brain Project 82

Site: Eni SpA 83

Site: ETH (Swiss Federal Institute of Technology) Zürich 85

Site: Fraunhofer Institute for the Mechanics of Materials (IWM) 91

Site: IBM Zurich Laboratory, Deep Computing 93

Site: Institute Français du Petrol (French Petroleum Institute) 97

Site: Institute of Fluid Mechanics of Toulouse (IMFT) 102

Site: IRIT (Institut de Recherche en Informatique de Toulouse), and
ENSEEIHT (Ecole Nationale Supérieure d´Electrotechnique, d´Electronique, d´Informatique, d´Hydraulique et des Télécommunications) 104

Site: Paris Simulation Network 106

Site: Science & Technology Facilities Council (STFC) Daresbury Laboratory 110

Site: Technical University of Denmark (DTU) Wind Engineering


Department of Mechanical Engineering (MEK) 117

Site: Technical University of Denmark Center for Biological Sequence Analysis 120

Site: Technical University of Munich (Institut für Informatik), and
Leibniz Supercomputing Centre 125

Site: Unilever Centre for Molecular Informatics


University of Cambridge 135

Site: Unilever R&D Port Sunlight 137

Site: University College London 140

Site: University of Cambridge Centre for Computational Chemistry 145

Site: University of Cambridge Dept. of Applied Mathematics and Theoretical Physics (DAMTP) 147

Site: University of Cambridge Theory of Condensed Matter Group 150

Site: University of Karlsruhe and
Forschungszentrum Karlsruhe (Karlsruhe Research Center)
Karlsruhe Institute of Technology (KIT) and other affiliated institutes 153

Site: University of Oxford Condensed Matter Theory Group


Rudolf Peierls Centre for Theoretical Physics 156

Site: University of Oxford


Department of Engineering Science 158

Site: University of Oxford Theoretical Chemistry Group 162

Site: University of Oxford, Structural Bioinformatics
and Computational Biochemistry Group 164

Site: University of Stuttgart


Institute of Thermodynamics and Thermal Process Engineering 166

Site: University of Zurich Physical Chemistry Institute


Computational Chemistry Group of Prof. Dr. Jürg Hutter 173

Site: Vrije University Amsterdam


Dept. of Molecular Cell Physiology and
BioCentrum Amsterdam, Faculty of Biology 177

Site: Vrije University Theoretical Chemistry Section 181

Site: Zuse Institute Berlin (ZIB) 185


Appendix B. Site Reports—Asia

Site: Central Research Institute of Electric Power Industry (CRIEPI)



Abiko Site, 1646 Abiko, Abiko-shi

Chiba-ken 270-1194 Japan

http://criepi.denken.or.jp/en/
Date Visited: December 5, 2007
WTEC Attendees: L. Petzold (report author), A. Arsenlis, C. Cooper, D. Nelson
Hosts: Dr. Hisashi Kato, Staff Director, International Cooperation Planning Group
Email: kato@criepi.denken.or.jp

Dr. Tetsuo Matsumura, Deputy Director, Materials Science Research Laboratory


Email: matsu-t@criepi.denken.or.jp

Mr. J. Tsutsui, Senior Research Scientist, Environmental Science Research Laboratory

Dr. T. Iwatsubo, Senior Research Scientist, Energy Engineering Research Laboratory

Dr. H. Kaieda, Senior Research Geophysicist, Civil Engineering Research Laboratory

Dr. N. Soneda, Senior Research Scientist, Materials Science Research Laboratory

Dr. K. Nakashima, Research Scientist, Materials Science Research Laboratory

Dr. N. Hashimoto, Research Scientist, Energy Engineering Research Laboratory

BACKGROUND

The Central Research Institute of Electric Power Industry (CRIEPI) is a Japanese nonprofit corporation founded in 1951 with a broad mission of “solving global environmental problems while ensuring energy security.” CRIEPI has an annual budget of ¥36.8 billion,1 which comes mostly from the Japanese power industry; the remainder comes from the Japanese government. CRIEPI has 786 employees of whom 656 are classified as researchers. The institute is organized into one center, the Socio-economic Research Center, and 7 research laboratories: Systems Engineering, Nuclear Technology, Civil Engineering, Environmental Science, Electric Power, Energy Engineering, and Materials Science Laboratories. CRIEPI’s permanent research staff members have formal education in electrical, civil, mechanical, chemical, and nuclear engineering as well as in biological, environmental, information, and social sciences. They publish on the order of 1500 papers per year and file on the order of 300 patent applications per year.



SBE&S ACTIVITIES

The largest simulation efforts at CRIEPI are focused around materials science and climate/weather simulations. The materials science simulations focus on the multiscale modeling of irradiation embrittlement processes, light water reactor pressure vessel steels, and the stability and growth of oxide films on silicon carbide The multiscale aspects of the effort include molecular dynamics simulations of irradiation cascades, copper precipitation in iron, and dislocation irradiation defect reactions; kinetic Monte Carlo simulations of microstructural coarsening during irradiation; and dislocation dynamics simulations of irradiated strength change. The multiscale modeling framework relies on passing relevant information from small length scale simulations to larger length scale simulations, with the final result being a continuum rate model of irradiation damage evolution and corresponding mechanical property change. The oxide stability simulations focus on performing first principles molecular dynamics simulation of interfaces SiO2 and SiC with defects and observing the chemical reactions of oxygen atoms across the interface. Such interface calculations are at the forefront of computational chemistry and required the use of the Earth Simulator to retain stable interfaces and be able to introduce stable point defects at those interfaces.

The CRIEPI researchers, in collaboration with NCAR (National Center for Atmospheric Research) and Earth Simulator staff, led an international team in performing unprecedented global climate simulations on the Earth Simulator that has influenced international policy on global climate change. The effort was sponsored by MEXT, and the porting of the CCSM 3.0 codes to the vector architecture of the Earth Simulator required approximately 10 person-years worth of effort. The result of the effort was the ability to perform multiple 400-year predictions of future temperature and sea level changes with different CO2 emissions profiles. The simulations required about six months of wall clock time on the Earth Simulator for four different scenarios to be completed. A challenging high-resolution (a grid spacing of 10 km) ocean simulation was also conducted on the Earth Simulator, and eddy-resolved ocean currents were successfully simulated. Since then, the team at CRIEPI has begun performing regional climate simulations of East Asia to assess the regional impacts of global warming, high-resolution weather forecasting simulations, and global models of ocean currents. Several highlights included simulations of a typhoon making landfall in Japan, and predictions of local flooding in areas surrounding Japan’s energy infrastructure that required higher resolution than the Japanese Meteorological Agency typically performs.

CRIEPI researchers provide simulation analysis and tools to the Japanese electric power companies in other areas as well. Examples include CRIEPI’s Power system Analysis Tool (CPAT) for electric grid stability, CFD analyses of combustion in coal-fired power plants, CFD analysis of transmission line vibration, and seismic analysis of oil tanks. For the most part, CRIEPI employs commercial software in its routine simulations and outsources code development to tailor the commercial tools for problems of interest. However, the simulation tools for the high-end materials science and climate simulations are developed in-house or with a small set of international collaborators. CRIEPI management considers the codes developed in-house to be proprietary; after establishing the proprietary rights the institution shares its codes with the scientific community.

The researchers at CRIEPI working in the materials science, combustion, and climate areas are proposing ambitious simulation projects. In the nuclear materials arena, researchers are interested in simulating the process of stress-corrosion cracking of pressure vessel steels and cladding materials using a multiscale modeling framework. The challenging aspect of this endeavor is that it adds the complexity of surface chemistry and interfacial defects to simulations of mechanical behavior in irradiation environments. In the combustion arena, researchers are interested in predicting the combustion of new fuels and helping to design next-generation power plants. In the climate arena, researchers are interested in increasing the spatial resolution of the ocean current simulations to 0.1 degree such that oceanic eddies could be resolved, in adding complexity and explicit degrees of freedom in their climate models, and in developing a full “Earth system model” that simultaneously models the evolution of the atmosphere, ocean currents, and land masses.

An equally impressive experimental program was presented in the areas of nuclear materials and combustion science. CRIEPI has invested in state-of-the-art experimental hardware that is able to probe material microstructure at the same level as its kinetic Monte Carlo simulations of irradiation damage evolution. Its experimental and simulations efforts are well coordinated, and there appears to be strong feedback between the two. Validation of the kinetic Monte Carlo simulations allows CRIEPI researchers to make credible predictions of material behavior at engineering length scales with knowledge of the proper mechanisms of microstructural evolution. In their combustion experiments, CRIEPI researchers have built small test furnaces to validate the results and CFD simulations, and it appears that the simulators are now driving the experimentalists to make finer measurements of processes than they have had in the past. SBES at CRIEPI appears to have changed the manner in which experimental data is assessed.

In its hiring practices, CRIEPI tends to hire domain specialists when seeking new people for the institution’s modeling and simulation activities and does not exclusively seek out candidates with experience in computer science disciplines. The research staff preferred to hire domain specialists and train them to perform computer simulations rather than hire computer scientists and train them in the technical disciplines that require simulation support. There was an opinion shared by the staff that the universities were properly preparing students to perform the sophisticated cross-cutting research needed at industrial institutions.

CONCLUSIONS

CREIPI has an impressive array of simulation and experimental capabilities to address the most challenging problems facing the Japanese power industry. Its high-end simulations capabilities in materials science and global climate change are on par with the premier simulation institutions around the world. The institution’s mission focus enables its researchers to build strongly coupled simulation and experimental campaigns enabling them to validate their simulation results and build confidence in predictions. The close coordination of simulation and experiment should serve as an example to the rest of the world..



Site: Computational Materials Science Center (CMSC)

National Institute for Materials Science (NIMS)

Tsukuba, Japan
Date Visited: December 7, 2007
WTEC Attendees: S. Glotzer (report author), M. Head-Gordon, S. Kim, J. Warren, P. Westmoreland
Hosts: Dr. Masaki Kitagawa, Vice President, NIMS

Dr. Taizo Sasaki, First Principles Simulation Group II Leader, CMSC, NIMS

Dr. Tsuyoshi Miyazaki, Researcher, CMSC, NIMS

Dr. Masato Shimono, Researcher, CMSC, NIMS

Dr. Toshiyuki Koyama, Researcher, CMSC, NIMS

Dr. Shigeru Okamura, International Affairs Office, NIMS



Background

The National Institute for Materials Science was formed in 2001 by combining the National Research Institute for Metals (founded in 1956) and the National Institute for Research in Inorganic Materials (founded in 1966). The NIMS mission is (1) fundamental research and generic/infrastructural technology R&D; (2) popularization of research results and promotion of related activity; (3) common use of NIMS facilities and equipment; and (4) training of researchers and engineers and improvement of the quality of these human resources. NIMS is somewhat similar in scope to the Materials Science and Engineering Laboratory at the National Institute of Standards and Technology in the US. Their research is of the highest quality and impact. The have 124 MOUs with countries around the world, and 12 sister institutes in 7 countries. They participate in 10 graduate schools internationally, and collaborate extensively with industry. NIMS ranked 6th in the world in # of citations in materials. Six major research fields for NIMS from 2006-2010 are:



  • Nanotechnology-driven advanced materials research

  • Nanotech common key technologies

  • Synthesis and control of novel nanomaterials

  • Nanotech driven materials research for information technology

  • Nanotech driven materials research for biotechnology

  • Advanced materials research for social needs

  • Materials research for the environment and energy

  • Materials research for reliability and safety

The Computational Materials Science Center (CMSC) within NIMS aims to develop advanced simulation technologies for nanoscale materials with innovative properties and explore design rules for novel properties and functions. The Center analyzes and predicts properties of nanomaterials and aims to clarify structure-property relationships. Tools include various advanced simulation techniques such as large-scale first-principles simulations, function analysis simulations, strong coupling models, phase-field modeling, and multiscale modeling and simulations.

The director of the CMSC is Dr. Takahisa Ohno. The Center is comprised of four groups, and totals roughly 20 permanent research staff and 20 postdocs and graduate students:



  • First Principles Simulation Group I – One group leader, six researchers and engineers, and 12 research fellows, and two administrative staff. Dr. Ohno is also the group leader of the First Principles Simulation Group I.

  • First Principles Simulation Group II - – One group leader, five researchers and engineers, four research fellows, and one office assistant.

  • Strong Coupling Modeling Group – One group leader, three researchers and engineers, three research fellows, and one office assistant.

  • Particle Simulation and Thermodynamics Group – One group leader, six researchers and engineers, four research fellows, and one office assistant.

Research

The visiting panel heard an overview of NIMS and CMSC research from the Dr. Kitagawa, VP of NIMS, and Dr. Sasaki, Group Leader in CMSC.

SBE&S methods within the Center span multiple scales. First principles simulations include order-N DFT simulations, hybrid methods, and TDDFT. Nanoscale functional analysis includes electron transfer, spin transport, and diffusion quantum Monte Carlo. Strong coupling modeling treats quantum transport, many-body effects, and thermal fluctuations. Multiscale modeling and simulation combines molecular dynamics, Monte Carlo, and phase-field methods. The phase field work is particularly highly regarded within NIMS. Number 2 of the top 3 materials infrastructure accomplishments at NIMs is the structural materials database (see Software below).

The panel was impressed with the quantity and quality of the SBE&S research we heard about. Overall, the computational research is highly sophisticated and on par with the best work in the US and Europe. Current projects within each of the four groups of the CMSC include:



  1. First-principles simulation group I:

(a)Development of Calculation Method for Large-scale DFT Simulation

(b)Investigation of Electron Transport Properties of Nanostructures

(c)First Principles Simulation of Redox Reactions

(d)Control of the States of Materials



  1. First-principles simulation group II:

(a)Electron Correlation Effects on Materials Properties

(b)Prediction of Properties of Materials

(c)Response of Materials (including magnetic, superconducting and optical materials)


  1. Strong-coupling modeling group

(d)Crystal-Orbit-Spin Coupling in Novel Cuprates and Materials Design

(e)Investigation on Phase Transition and Dynamics of Vortices in Superconductors

(f)Research on Quantum Transport Phenomena


  1. Particle simulation and thermodynamics group

(g)Prediction of Microstructure Evolution by Phase-Field Method

(h)Reaction Diffusion Behavior between Ni-Al-Ir Alloy

(i)Research on Nanostructure of Materials by MD Simulations

(j)Investigation of Dynamics in Phase Transitions of Superconductors



HPC Resources and Software

The main supercomputer is the Hitachi SR11000/62 with 992 processors and 2 Tb storage. A new major acquisition from a Japanese computer vendor is planned for 2008. They are not currently addressing multicore computing future architectures.

Many of the codes used by the CMSC are developed in house. The CMSC has developed several impressive SBE&S software platforms now used by others. These include:


  • A thermodynamics database and simulation software developed in collaboration with AIST, Tohoku Univ., Kyushu Inst. Tech., and InterScience Ltd. The software company name is Materials Design Tech. CO. LTD, a venture company from NIMS.

  • MatEX: A Materials Design Platform (http://matex.nims.go.jp/). Demonstration programs for the phase-field modeling of microstructure evolution in engineering materials on the web.

  • Nanoscale Device Simulation Software (http://www.rss21.iis.u-tokyo.ac.jp). They offer services to predict and design the materials properties and functions for the next-generation semiconductor nano-devices on the web.

The materials database involves an exchange of personnel with de la Rubia’s group at LLNL.

Discussion

During the talks there was good opportunity for discussion of both scientific issues directly related to the content of the talks, and also more general issues surrounding simulation-based engineering and science. Some of the additional issues that arose included:



  • Education and HR in SBE&S: Potential postdocs and research staff with appropriate training in the development of algorithms and programs are hard to recruit. The main cause of this issue is that too many graduate students are being trained primarily to run existing codes to solve applied problems rather than learning the skills necessary to create a new application. NIMS recently created the International Center for Young Scientists (ICYS) to become a more attractive workplace for foreign young scientists. The concept is based upon (1) international: English as working language; (2) independent: autonomous research; (3) interdisciplinary: a fusion of different cultures and fields; and (4) innovative: strategic research. Benefits to participants in this program include a high salary, research grant support (5 M yen/year), and ideal research environment with cutting edge facilities and single occupancy cubicles. In five years, CMSC hired 10 simulators. Most of their backgrounds are in materials science, some physics. Most know how to run codes, but not how to innovate and develop new codes.

  • Appreciation of SBE&S: SBE&S activities at NIMS started 15 years ago, and CMSC started in 2001 with support from the Director-General. With new emphasis on nanoscience, experimentalists are becoming more interested in collaborating with simulators. Experimentalists now seek out input from simulators, unlike a several years ago. Simulation now having more and more impact on real problems.

  • Interaction with industry: No current interactions with industry.

Site: Dalian University of Technology

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