| 9:50- |
- Opening
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| 10:00- |
- Dissipative Particle Dynamics Method for Analysis of Soft Matter -Foundation and Application of DPD Simulation-
- Dr. Noriyoshi Arai
Department of Mechanical Engineering and Intelligent Systems, University of Electro-Communications
- Recent developments in computer hardware, a wide range of phenomena can be handled, and the importance of computer simulation is becoming increasingly prominent. However, when investigate physical properties and/or dynamics for complex materials like a soft matter, all atom motion is still difficult to handle. Therefore, it is required to reduce a degree of freedom in the system by adopting a "coarse-graining" technique. In this talk, a dissipative particle dynamics (DPD) method, which is one of coarse-grained molecular simulations is explained widely from the fundamental background to the study case used for analysis of the soft matter. Moreover, a speaker's recent researches are introduced in the second half of a talk.
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| 11:00- |
- Morphology Prediction of High Strength Polymer Alloys
- Dr. Satoru Yamamoto
Organic Materials and Processing Lab., Toyota Central R&D Labs., Inc.
- Alloys of polypropylene(PP) and polyamide11(PA11) were investigated, and we found that the mechanical properties (modulus and impact strength) were dramatically improved at a specific content. The microstructure of alloys was observed by scanning electron microscopy(SEM), and it was cleared that the mechanical properties depend on the morphology and the high strength alloy has a characteristic "salami" structure. We performed a computer simulation to predict morphology of the alloys using Dissipative Particle Dynamics(DPD) and obtained the same "salami" structure of the PP/PA11 alloys.
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| 11:30- |
- Consideration on formation mechanism of phase separated structures in organic solar cells
- Dr. Hiroya Kodama
Fundamental Technology Lab., Mitsubishi Chemical Group Science and Technology Research Center, Inc.
- In solution-processing organic solar cells such as P3HT/PCBM systems, high conversion efficiency is achieved due to the formation of phase separated structures between donor and accepter materials, which is so called bulk-hetero structures. The active layer has typically 100nm thickness and comprises phase separated structures with 10nm length scale. To understand the mechanism for the formation of such stable structure is an important issue in designing highly efficient and durable organic solar cells. In the present talk, we review some previous works which have aimed to approach the above subject and conclude that comprehensive understanding has not been obtained yet. Some results of our simulation study according to a hypothesis based on the experimental facts are shown.
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| 12:00- |
- Lunch
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| 13:00- |
- Coarse-grained simulations of the filler contained materials and expansion of the next OCTA system
- Dr. Hiroshi Morita
Nanosystem Research Institute, National Institute of Advanced Industrial Science and Technology (AIST)
- Coarse-grained simulations for the filler contained materials are much focused on by many researchers. We have developed many techniques to study filler contained materials using coarse-grained molecular dynamics, finite difference method, combined technique with experiments, etc. In this talk, we introduce our techniques to simulate the filler contained materials and show the simulation results of these simulations as a showcase of the simulations of filler contained materials. We are also developing the visualization technique which will be added to the next OCTA system. As a second topic, we also introduce this new visualization method using OCTA system briefly.
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| 14:00- |
- Application of molecular simulations to the development of rubber for tires
- Dr. Ryuji Sakamaki
Material Research & Development HQ., Sumitomo Rubber Industries, Ltd.
- These days, the demanded to tune the various properties of tires for saving the global environment is getting higher. Therefore, we need to accelerate the material developments using the knowledge obtained by studies at the molecular scale. We started designing rubber compounds using the molecular simulations to improve the mileage performance of tires. In this presentation, we will discuss a part of these projects, including the predictions of viscoelastic behavior of polymers and the results obtained by large-scale simulation on nano-composite.
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| 14:30- |
- Break
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| 15:00- |
- Improvement of PSA Properties using Segregation of Oligomer to Interface
- Dr. Hiroshi Sasaki
Base Technology Center, Toagosei Co., Ltd.
- In the application of "Adhesion: Join two different materials togather", it is well known that the roll of "Interface of different materials" is rather important. Oligomers, which possess proper Mw, could be concentrated to interface by segregation and effectively modify the adhesion properties. We had investigated application of acrylic oligomers as PSAs (Pressure Sensitive Adhesives) modifier, which are used for "Touch Panel Adhesion", and found that improved bubble-suppression properties were achieved by addition of proper oligomer. In this presentation, our latest results for investigation on the "Improvement Mechanism of Oligomers for Touch Panel Adhesion" by using OCTA SUSHI simulations will be presented.
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| 15:30- |
- Full atomistic MD simulations of cross-linked phenolic resins using J-OCTA/VSOP and FOCUS supercomputer
- Dr. Atsushi Izumi
Corporate Research & Development Div., Sumitomo Bakelite Co., Ltd.
- Phenolic resins have been used as insoluble and infusible thermosetting resins in many industries because of their excellent mechanical properties as well as heat and solvent resistance. Their cross-linked network structure provides these desirable properties, however, the structure-property relationships have not yet been clearly characterized experimentally because the structural analysis of insoluble and infusible phenolic resins is difficult. To address this issue, MD simulations would provide a powerful tool for a theoretical understanding. We have examined cross-linked structure modeling procedures from phenol monomers using full atomistic models and parallel-MD calculations were performed using VSOP on the FOCUS supercomputer in order to examine the gelation mechanisms and characterize the structure-property relationships of phenolic resins.
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| 16:00- |
- Clarification of generation mechanism of birefringence in glassy polystyrene by computational approach
- Dr. Keiichi Kuboyama
Department of Organic and Polymeric Materials, Graduate School of Science and Engineering, Tokyo Institute of Technology
- It is well known that generation mechanism of birefringence of a polymer changes around the glass transition temperature (Tg). The birefringence above Tg is proportional to applied stress and is due to the orientation of polymer chains. In contrast, the birefringence below Tg is not proportional to the stress, thus it is considered that it depends not only on the orientation of molecular chains but also on the other factor. In this presentation, I introduce a computational approach to the generation mechanism of birefringence in glassy polystyrene (PS). The mechanism was analyzed using calculations of density functional method and molecular dynamics (COGNAC). The estimated mechanism from the calculations is discussed.
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| 16:30- |
- Break
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| 16:45- |
- Image based modeling using Simpleware
- Dr. Rebecca Bryan
Simpleware Ltd
- Demand for realistic simulation and accurate inspection has grown in line with developments in 3D imaging technology, offering many solutions for different applications and length scales, from FIB-SEM for nano scale to microCT to full CT at millimetre resolution. All allow the internal interrogation of component integrity without sectioning or physical testing. Simpleware specialises in processing 3D, volumetric image data from these sources for comprehensive visualisation, measurement and inspection. It also offers robust image to mesh conversion to create high quality, accurate models for CAD, FE and CFD applications of complex multipart problems, allowing simulation based on reality which offeres benefits across a wide range of industries.
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| 17:05- |
- New functions of J-OCTA
- Dr. Taku Ozawa
JSOL Corporation
- Latest version of J-OCTA is explained. And, release schedule is announced.
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| 17:40- |
- Closing
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| 18:00- |
- Banquet Dinner
- Presentation By Special Guest
- LAMMPS : A scalable molecular dynamics software
- Dr. Ray Shan
Sandia National Laboratories, US
- I will briefly describe Sandia's Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) molecular dynamics software and highlight some of its design features that have made it easy for users to use, modify and extend.
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