09:50-10:00 |
- Opening Remarks
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10:00-10:20 |
- Status and roadmap of J-OCTA
- Dr. Taku Ozawa
JSOL Corporation
- Current status and roadmap of J-OCTA are announced.
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10:20-11:20 |
- Onsager principle and its applications to flow-diffusion phenomena in soft matter
- Dr. Masao Doi, Professor
Research center of soft matter physics and its applications, Beihang University
- Onsager principle is a general principle which governs the dynamics of soft matter[1,2]. Many basic equations which describe non-linear and non-equilibrium phenomena in soft matter have been derived from this principle. Here I will show that the principle is quite useful in analyzing the coupled problems of flow and diffusion in soft matter, such as wetting, drying and gelation processes.
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11:20-11:50 |
- Applications of FMO program ABINIT-MP to manufacturing fields
- Dr. Yuji Mochizuki, Professor
Department of Chemistry, Faculty of Science, Rikkyo University
- The fragment molecular orbital (FMO) method is one of fragmentation-based methods applicable to large molecular systems in a fully quantum mechanical framework. The inter-fragment interaction energy (IFIE) values obtained by FMO calculations have been used as useful indices to grasp the nature of interactions in the fields of pharmachemistry and biophysics. Recently, the FMO applications have been extended to various problems of nano-biotechnology and general polymer chemistry. In this talk, the FMO method will be briefed, and then illustrative applications made with our FMO program ABINIT-MP (e.g., estimation of Chi-parameters) will be presented. Future directions will be addressed as well.
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11:50-12:00 |
- Introducing for exhibitor
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12:00-13:00 |
- Lunch Time
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13:00-14:00 |
- Evaluating the strength and properties of structural materials from atomistic and electronic simulations
- Dr. Hajime Kimizuka, Associate Professor
Department of Mechanical Science and Bioengineering, Graduate School of Engineering Science, Osaka University
- In order to improve the mechanical performance of structural materials used in industrial applications, it is important to properly understand the atomic-scale factors that affect the reinforcement or degradation of materials in the bulk, surface, and interface regions. In this talk, I provide an overview of the approach for analyzing the atomic mechanisms related to the strength and properties of structural materials using the atomistic and electronic simulations, such as first-principles and molecular-dynamics calculations. The results for metallic and inorganic materials are mainly presented as examples. The advantages, limitations, and future subjects of their simulation methods are also discussed.
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14:00-14:30 |
- Large scale molecular dynamics simulations of rubbers for tires using K computer
- Dr. Masato Naito, Assistant Manager
Material Research & Development HQ. Material Dept. Ⅲ, SUMITOMO RUBBER INDUSTRIES, LTD.
- These days, there is a high demand for tuning the various properties of tires for saving the global environment. Therefore, we need to accelerate the material developments using the knowledge obtained by studies at the molecular scale. We develop rubber materials using the molecular simulations to improve the properties of rubber. In this presentation, we will discuss a part of these projects, including large scale molecular dynamics simulations of rubbers for tires using K computer.
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14:30-15:00 |
- Coffee Break
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15:00-15:30 |
- OCTA/COGNAC updates, and introduction of some applications
- Dr. Takeshi Aoyagi , Senior R&D Associate
Analysis & Simulation center, Asahi Kasei Corporation
- New functions, e.g. tethered force, Buckingham potential, Debye function and Morse pair interaction, and enhanced function, e.g. table potential and reaction, which are implemented in new version of OCTA/COGNAC will be introduced. In addition, some multiscale/multiphysics examples of the application of OCTA will be presented.
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15:30-16:00 |
- New functions of OCTA
- OCTA Users Group
- The latest functions of OCTA are introduced.
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16:00-16:40 |
- Introduction of J-OCTA V2.0
- Mr. Kousuke Ohata
JSOL Corporation
- This presentation will provide an overview of the latest release of J-OCTA 2.0 , including the recent development projects.
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16:40-16:55 |
- Coffee Break
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16:55-17:25 |
- Molecular dynamics analysis of physical properties of refrigerant-lubricant oil mixtures and reactive coarse-grained molecular dynamics simulations of epoxy resins
- Dr. Taisuke Sugii, Researcher
Advanced Simulation Research Department, Center for Technology Innovation - Mechanical Engineering, Research & Development Group, Hitachi, Ltd.
- In this presentation, some research results by molecular dynamics and coarse-grained molecular dynamics are presented. First, we show the evaluation results of physical properties of refrigerant-lubricant oil mixtures by molecular dynamics simulations. The solubility and viscosity of the mixtures are evaluated by the molecular dynamics method and compared with experimental results. The dominating molecular structures for these properties will be discussed. Second, results of reactive coarse-grained molecular dynamics simulations of epoxy resins are also presented. The molecules were coarse-grained by the iterative Boltzmann inversion method and a simple reactive scheme was introduced. Molecular structures near a solid surface and calculation results of glass transition temperatures will be discussed.
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17:25-17:55 |
- Molecular Dynamic Simulation of Slurry Coating Process
- Mr. Kei Morohoshi,Assistant Manager
Material Development Div., Toyota Motor Corporation
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17:55- |
- Closing Address
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18:00-19:30 |
- Convivial Party
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