Simulation-based engineering and science




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Date: December 4, 2007


WTEC Attendees: S. Kim (report author), S. Glotzer, M. Head-Gordon, J. Warren, P. Westmoreland, and G. Hane


Hosts: Prof. Suojiang Zhang, Director, State Key Laboratory for Multiphase Complex Systems and Key Laboratory for Green Process Engineering
Email: sjzhang@home.ipe.ac.cn

Assoc. Prof. Xiangping Zhang

Asst. Prof. Kun Dong

Background

The State Key Laboratory for Multiphase Complex Systems and Key Laboratory for Green Process Engineering are components of the Institute of Process Engineering (IPE) of the Chinese Academy of Sciences (CAS). The IPE was founded in 1958 under the name of the Institute of Chemical Metallurgy, but it was renamed in 2001 in recognition of the broader scope of activities in physical and chemical processing. The IPE has significant interaction with industry, as about 50% of its research funding comes from industrial sponsors, both domestic and international and including significant funding from the petrochemical industry (Sinopec). The balance or government funding includes significant projects of national scope from NSFC (the National Natural Science Foundation of China) and the Ministry of Science and Technology (MOST). The current director of the IPE is Prof. Huishou Liu; his predecessor, Prof. Jinghai Li, is now the Vice President of the CAS. Prof. Li is a CFD expert and under his leadership, the IPE has been a strong proponent of simulations technology. The IPE has 269 faculty members (4 are CAS members and 1 is a member of the Chinese Academy of Engineering), including 44 professors and 55 associate professors. Most of the faculty and students in the IPE are chemical engineers.

The two key laboratories that were the focus of the WTEC team‘s visit are both under the direction of our host, Prof. Suojiang Zhang, and are active in multiscale experimental and simulations research to support the scale-up of multiphase reactors from bench to plant scales. The two laboratories have 10 faculty members (2 active in simulations) and 20 graduate students.

SBES Research

SBES activities at these two IPE laboratories initially were in the form of training and use of commercial packages, but the laboratories have developed their own modular components for particle fluidization and reaction kinetics (e.g., for applications in coal gasification and thermal cracking of heavy oils). For these, the research collaboration and sponsorship from Mitsubishi Materials Co. was cited. Researchers in these labs are also developing and maintaining a database on thermophysical properties of new materials, such as ionic liquids, as data inserts for the plant simulators.

Computing Facilities

HPC resources within the IPE consist of a 96-CPU cluster, originally acquired in 2005 with 64 processors and upgraded to the current configuration in 2006. Our hosts believe that MOST will support the acquisition of a significant new cluster next year.

Discussion

In lieu of a formal presentation, the entire WTEC visit consisted of an open discussion of future SBES opportunities and challenges in process engineering in China, covering the following key points:

  • Students are trained on commercial molecular, CFD, and plant simulations from the vendors (Amber, CHARMM, Fluent, GPROMS, and Aspen Technology products), they but perform SBES research on the development of modular components to handle particle/fluidized bed technology and reaction kinetics. In chemical engineering undergraduate programs, students have had little experience in code development, so training occurs in the form of workshops and seminars.

  • With the emergence of multicore architectures and parallel programming, the IPE is in discussions with several other computationally oriented branches of the CAS concerning collaborations on new courses.

  • The IPE leadership views simulations as a strategic area for the future and is working on the development of new multiscale simulations.

  • Because of emerging opportunities in SBES research, the laboratories would like to recruit from a broader base then chemical engineering, particularly mathematics, physics, and computer science.

  • The IPE has significant international collaborations, including joint programs set up in 2001 with ETH-Zurich in the IPE’s Multiphase Reaction Laboratory that includes SBES: “Hydrodynamics, Transport Phenomena, and Numerical Simulation in Heterogeneous Particle-Fluid Systems” and “Multi-Scale Method and Systems Integration for Complex Systems.”

References

Dong, K., S. Zhang, D. Wang, and X. Yao. 2006. Hydrogen bonds in imidazolium ionic liquids. J. Phys. Chem. A, 110:9775.

Ge, W., and J. Li. 2003. Macro-scale phenomena reproduced in microscopic systems - pseudo-particle modeling of fludization. Chemical Engineering Science 58(8):1565-1585.

———. 2003. Simulation of particle-fluid system with macro-scale pseudo-particle modeling. Powder Technology 137(1-2):99-108.

He, X., X. Zhang, S. Zhang, J. Liu, and C. Li. 2005. Prediction of phase equilibrium properties for complicated macromolecular systems by HGALM neural networks. Fluid Phase Equilib. 238(1):52.

Li, C., X. Zhang, and S. Zhang. 2006. Environmental benign design of DMC production process. Trans IchemE, Part A, Chem. Eng. Res. Des. 84(A1):1.

Li, C., X. Zhang, S. Zhang, X. Tan, and X. Zhang. 2006. Simulation of multi-component multi-stage separation process - An improved algorithm and application. Chinese J. Process Eng. 4(3):247.

Li, C., X. Zhang, X. He and S. Zhang. 2007. Design of separation process of azeotropic mixtures based on the green chemical principles. J. Clean. Prod. 15(7):690.

Li, J., J. Zhang, W. Ge, and X. Liu. 2004. Multi-scale methodology from complex systems. Chemical Engineering Science 59(8-9):1687-1700.

Liu, X., G. Zhou, S. Zhang, G. Wu, and G. Yu. 2007. Molecular simulation of guanidinium-based ionic liquids. J. Phys. Chem. B. 111(20):5658.

Liu, X., S. Zhang, G. Zhou, G. Wu, X. Yuan, and X. Yao. 2006. New force field for molecular simulation of guanidinium-based ionic liquids. J. Phys. Chem. B, 110:12062.

Lu, J., L. Yu, X. Zhang, and S. Zhang. 2008. Hydrogen product from fluidized bed coal gasifier with in-situ fixation of CO2 part I: Numerical modeling of coal gasification. Chem. Eng. Technol., 31(2):197.

Ma, J., W. Ge, X. Wang, J. Wang, and J. Li. 2006. High-resolution simulation of gas–solid suspension using macro-scale particle methods. Chemical Engineering Science 61:7096-7106.

Yan, L., X. Zhang, and S. Zhang. 2007. The study of molecular modeling for heavy oil thermal cracking. Chem. Eng. Technol. 30(9):1.

Yu, G., and S. Zhang. 2007. Insight into the cation-anion interaction in 1,1,3,3-tetramethylguanidinium lactate ionic liquid. Fluid Phase Equilib. 255:86.

Yu, G., S. Zhang, G. Zhou, and X. Liu. 2007. Structure, interaction and property of amino-functionalized imidazolium ionic liquids by ab initio calculation and molecular dynamics simulation. AIChE. J. 53(12):3210.

Yu, G., S. Zhang, X. Yao, J. Zhang, K. Dong, W. Dai, and R. Mori. 2006. Design of task-specific ionic liquids for capturing CO2: A molecular orbital study. Ind. Eng. Chem. Res. 45:2875.

Yu, L., J. Lu, X. Zhang, and S. Zhang. 2007. Numerical simulation of the bubbling fluidized bed coal gasification by the kinetic theory of granular flow (KTGF). Fuel (86):722.

Zhang, S., N. Sun, X. Zhang, and X. Lu. 2006. Periodicity and map for discovery of new ionic liquids. Sci. China Ser. B, 49(2):103.

Zhang, X., C. Li, C. Fu, and S. Zhang. 2008. Environmental impact assessment of chemical process using the green degree method. Ind. Eng. Chem. Res.47:1085.

Zhang, X., S. Zhang, and X. He. 2004. Prediction of solubility of lysozyme in lysozyme-NaCl-H2O system with artificial neural network. J. Cryst. Growth 264:409.

Zhang, X.P., S. Zhang, P. Yao, and Y. Yuan. 2005. Modeling and simulation of high-pressure urea synthesis loop. Comput. Chem. Eng. 29:983.

Zhou, G., X. Liu, S. Zhang, G. Yu, and H. He. 2007. A force field for molecular simulation of tetrabutylphosphonium amino acid ionic liquids. J. Phys. Chem. B. 111:7078.


Site: Japan Agency for Marine-Earth Science and Technology
Earth Simulator Center (ESC)


Yokohama Institute for Earth Sciences

3173-25 Showa-machi, Kanazawa-ku

Yokohama Kanagawa 236-0001, Japan

http://www.es.jamstec.go.jp/index.en.html


Date Visited: December 6, 2007


WTEC Attendees: L. Petzold (report author), P. Cummings, G. Karniadakis, T. Arsenlis, C. Cooper, D. Nelson


Hosts: Dr. Tetsuya Sato, Director-General, ESC

Email: tetsuya@jamstec.go.jp

Dr. Kanya Kusano, Program Director, ESC

Email: kusano@jamstec.go.jp

Dr. Akira Kageyama, Group Leader, ESC

Email: kage@jamstec.go.jp

BACKGROUND

The ground-breaking supercomputer at the Earth Simulator Center (ESC) of the Japan Agency for Marine-Earth Science and Technology was once the fastest computer in the world. It has been operational for six years. The current plan is to shut the machine down in one year and replace it with a commercial machine. The final decision had not been made at the time of this writing.

The Earth Simulator Center has 25 scientists in-house and MOUs with many international groups. Its primary objective is to develop new algorithms, including multiscale and multiphysics algorithms. Resources are allocated by a committee of 24 distinguished researchers. There are programs for industry to use the machine. At first, companies were not interested. Then they got good results for collision analysis. Now some companies are pursuing HPC activities on their own. Companies have to pay for computing services; however, the government has a program to which they can apply for such funds. The initial hesitation of companies in using the Earth Simulator supercomputer was apparently because they were using commercial codes and did not have access to source code. The Earth Simulator Project worked with software companies to optimize their codes for the Earth Simulator. The Japanese government controls the fee structure for using the computer. Five percent of machine use is reserved for industry, but industry presently uses only 1%. More than 50% of the node-hours on the Earth Simulator are used for big jobs. Beginners can use a few nodes. Prospective users must show that their code is optimized before access is granted for more nodes.

R&D ACTIVITIES

The increased speed and performance of the Earth Simulator and the supercomputers that came after it have enabled the simulation of realistic models of whole systems. According to Dr. Sato, Director-General of the ESC, one of the most significant impacts of the Earth Simulator Project has been to stimulate the U.S. and Japanese governments to invest in supercomputer development

An important lesson learned is that the simulation of physical systems for which models are well-established is usually well-suited to vector machines. On the other hand, problems such as cell dynamics, which require the interaction of experiments and simulation in the development of models, tend to be better suited to scalar machines. Thus, the Riken next-generation supercomputer will feature both vector and scalar capabilities.

The ultimate goal of this project is to simulate physical systems as realistically as possible. This requires multiscale algorithms; this is the main focus of the center.

One of the ESC’s big successes has been global climate simulation. The Earth Simulator Project has achieved resolution of 10 km. Validation of such a model is very difficult. Mathematically, the ESC researchers don’t have a validation system, but they do compare with historical data. They can obtain 1 km resolution via adaptive mesh refinement.

The group has also achieved some impressive results for weather prediction. Here it is important how quickly they can get the result from the computer. The group can obtain predictions for windstream between buildings in downtown Tokyo for use in urban planning. The software has been used to predict typhoon trajectories, which compare well with past data. For the important problem of cloud dynamics, ESC researchers developed a super water droplet code that uses lumped particles, solving simultaneously for global circulation, condensation, and other variables. The resolution that they can obtain greatly improves results for condensation in particular. An important consideration is sensitivity of the results of the macromodel to the micromodel results. They use this to determine where the micromodel needs adjustment. Load balancing is very important.

The Earth Simulator Project has placed equal emphasis on simulation and visualization. Its researchers make use of a CAVE; the region of interest can be zoomed-in. When something important is identified in the CAVE, further visualization is done on the desktop

The WTEC team asked Dr. Sato what he envisions as the critical applications for supercomputers in the next 10 years. He answered that social prediction may be more important than physical prediction in the next generation of computing. Perhaps this will rely on agent-based models. The Earth Simulator can deal with 6 billion persons’ purchasing habits. Of course, there are many problems that would need to be resolved, including how to obtain the data and the personal profiles. The rules are not yet known. How many people are aggressive or conservative? How do the patterns change when people get more information? Interaction between simulation and “experiment” for updating the rules of individual agents would play an important role.

CONCLUSIONS

The Earth Simulator ushered in a new age of supercomputing in which accurate simulation of whole systems became possible. The impact has been worldwide. Science and industry are beginning to realize and capitalize on the implications of this technology. The world-famous supercomputer has been operational for 6 years; the current plan is for it to be shut down by the end of 2008; however the work of the center will continue with its purchase of a commercial supercomputer.

REFERENCES

Earth Simulator Center (ESC). 2007. Annual report of the Earth Simulator Center, 2006–2007. The Earth Simulator Center, Japan Agency for Marine-Earth Science and Technology.

———. 2006 The Earth Simulator Center (brochure). The Earth Simulator Center, Japan Agency for Marine-Earth Science and Technology.

J. the Earth Simulator Vol. 6. Oct. 2006.

J. the Earth Simulator Vol. 7. June 2007.

J. the Earth Simulator Vol. 8. November 2007.

Mezzacappa, A., ed. 2005. SciDAC 2005, Scientific discovery through advanced computing, San Francisco, USA, 26–30 June 2005. Journal of Physics: Conference Series vol. 16.


Site: Kyoto University

Yoshida-Honmachi, Sakyo-ku

Kyoto 606-8501, Japan


Date Visited: December 4, 2007


WTEC Attendees: P. Cummings (report author), G. Karniadakis

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