| 10:00-10:05 | Opening Address |
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| 10:05-10:20 |
- Overview and outlook of J-OCTA
- Speaker : Dr. Taku Ozawa, JSOL Corporation
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| 10:20-11:20 |
- Development of multi-scale simulations for polymers
- Speaker : Prof. Yuichi Masubuchi, Department of Materials Phytsics, Nagoya University
- Due to the huge molecular weight and prolonged relaxation time, the use of atomistic molecular simulations is rather limited for polymeric materials. To solve this issue, several coarse-grained models have been developed. However, compatibility among the models has not been frequently discussed. In this talk, the compatibility will be in focus and the current situation for the multi-scale simulations for polymeric materials will be discussed.
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| 11:20-11:50 |
- Overview of Materials Model Base Research in Mazda and its example
-Molecular dynamics analysis of the fiber-resin interface in GFRP-
- Speaker : Mr. Kenji Hiramoto, Specialist, Technical Research Center, Mazda Motor Corporation
- It aims to introduce the overview of materials MBR and one of its examples i.e. the molecular dynamics simulation of fiber-resin interface in GFRP.
One of the factors which greatly influence performances of the fiber reinforced composite material is the interface of reinforcement fiber and matrix resin.
Although many kinds of techniques for observing and measuring the interfacial property from macro level to micro level have been presented and discussed, the techniques and its analysis results at molecular level are rarely reported.
In this report, the interfacial adhesive property of fiber-resin in GFRP was measured by the experimental method and those data were used to compare with the analysis results of molecular dynamics to verify the validity of simulation. And according to these results the mechanism of improving interfacial strength was estimated.
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| 11:50-13:00 | Lunch Time |
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| 13:00-14:00 |
- Enhancement of the OCTA System to Integrate Computational, Experimental, and Informatics Studies
- Speaker : Dr. Ken Saito, Researcher, Technical Development, Research Association of ADMAT
- Enhancement of the OCTA system has been carrying out in the P16010 national research project in Japan (F.Y. 2016-2021) funded by New Energy and Industrial Technology Development Organization (NEDO). Four enhancement topics will be introduced;
(i) improving of processing speed of the GOURMET interface to handle large-sized computational files,
(ii) improvement of graphical analyzing tools of the GOURMET to study higher-order structures of polymer materials,
(iii) implementation of a file-convert tool from an image file to an UDF file of the OCTA system, which realizes a computational simulation started from experimentally observed microscopic images, and
(iv) implementation of a machine learning and deep learning interface to perform informatics analysis for results of computational simulations.
Applications of the enhanced OCTA system to development of new functional polymer materials will also be introduced.
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| 14:00-14:30 |
- Coupling between SIESTA and J-OCTA
- Speaker : Mr. Hiroya Nitta, JSOL Corporation
- J-OCTA ver4 has an interface with SIESTA, which is a density functional theory solver. Users can evaluate interaction energy between surface and molecules using SIESTA. We present current status of simulation for interfacial systems using J-OCTA and SIESTA.
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| 14:30-14:50 | Intermission |
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| 14:50-15:20 |
- Applications of molecular simulation in our company
- Speaker : Ms. Miki Ogasawara, Applied Physics Research Dept. Materials Fundamental Technology Research Center Advanced Technology Laboratory Corporate R&D Headquarters, Fuji Electric Co., Ltd.
- We have been developing a next-generation power semiconductor device SiC-MOSFET. In the device, a transition layer with a thickness of several nm is usually formed at the interface between the substrate and the gate oxide layer, and consequently lowers the mobility of the device. Therefore, it is required to understand the chemical structure of the transition layer and its formation mechanism. There is another important problem of a SiC module. It is made of the SiC chip and many other components which are sealed with epoxy resin, and the peeling of them reduces the breakdown voltage. In order to solve the problem, not only the stress relaxation, but also the strong adhesion between the components is highly needed. We have performed the first principle calculations and molecular dynamics calculations. We introduce our recent results of them.
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| 15:20-16:20 |
- The prediction of physical properties by Molecular Dynamics simulation with multi-scale method and machine learning technology
- Speaker : Prof. Kenji Yasuoka, Department of Mechanical Engineering, Keio University
- In this talk, two topics related with Molecular Dynamics (MD) simulation are introduced.First, the multi-scale simulation technic which connects atomistic with coarse-grained(Kremer-Grest) model by mapping the dynamics and the structure of polymer chains is discussed.Second, a novel method to generate the long time MD data from short time results using machine learning (deep neural networks) technology and its applications to small and polymer molecules are discussed.
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About the detail, see following reference.
Scientific Reports, 7, 12379 (2017)
Thirty-Second AAAI Conference on Artificial Intelligence, 2192 (2018).
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| 16:20-16:40 | Intermission |
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| 16:40-17:40 |
- Latest functions of J-OCTA
- Speaker : Ms. Hideyo Yoshida, JSOL Corporation / Mr. Kousuke Ohata, JSOL Corporation
- In the latest version of J-OCTA, a lot of functions and improvements are included, such as linking function with external software, supporting new force field, improvement of scenario / modeling functions, etc. And, in the next V5.0, addition of the interface with machine learning, enhancement of molecular modeling functions and etc. are planned. In part1, we will introduce the outline of new functions and show the operations of them. In part2, we focus on application functions including the recent R&D topics.
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| 17:40-17:45 | Closing Address |
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| 18:00-19:30 | Convivial Party |
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