| 10:00-10:05 | Opening Address |
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| 10:05-10:20 |
- Latest status and roadmap of J-OCTA
- Dr. Taku Ozawa, JSOL Corporation
- Current status and development roadmap of J-OCTA will be announced.
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| 10:20-11:20 |
- Hybrid Particle Field Molecular Dynamics Simulations: Method Development and Applications
- Prof. Giuseppe Milano, Graduate School of Science and Engineering, Yamagata University
- Current developments and coarse-graining schemes aimed to achieve models retaining molecular specificity will be described. To this aim, models combining particle and continuum representations are proposed. In particular, descriptions based on combination of molecular models and field theory or molecular models and finite elements methods (FEM) will be described. Hybrid models, due to their computational efficiency, are gaining popularity (for recent reviews). The hybrid particle-field technique combines molecular dynamics (MD) and self consistent field theory (SCF). The main feature of the hybrid MD-SCF method is that the evaluation of the nonbonded forces between particle pairs is replaced by an evaluation of an external potential dependent on the local density. This framework allows to develop coarse-grained models with chemical specificity but at the same time, using an efficient parallelization scheme, opens the possibility to simulate large-scale systems. Current developments and several applications of MD-SCF technique, ranging from self-assembled structures to polymer melts, to rational design of polymer composites and a microscopic description of macroscopic properties will be described.
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| 11:20-11:50 |
- Properties Prediction of Block Copolymers by Machine Learning
- Dr. Ryuichi Sakashita,Researcher, Functional Polymers Research Laboratory, TOSOH Corporation
- Micro phase separation structures of block copolymers greatly affect macroscopic physical properties such as elastic modulus. Although simulation such as dynamic mean field method or dissipative particle dynamics (DPD) can give important insights on micro phase separation structures, it is difficult to perform comprehensive screening due to their heavy calculation load. The machine learning which estimates elastic modulus of block copolymers has been trained using calculated values of DPD and finite element method (FEM) as training data set. The resultant estimator predicts elastic modulus of block copolymers from their compositions and interaction parameters with high accuracy in a short time.
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| 11:50-13:00 | Lunch Time |
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| 13:00-14:00 |
- Application of coarse-grained molecular dynamics model to analysis of nanostructured materials
- Associate Prof. Hiromasa Yagyu, Department of Mechanical Engineering, Kanto Gakuin University
- Nanostructured materials are as a technology to create a breakthrough of nanotechnology. These materials include nanocomposite materials containing nanoparticles, and DNA nanostructures using DNA origami technology with double-stranded DNA molecules, understanding the relation theses microstructure and mechanical properties is crucial. However, since considering the limitation of the computational calculation time, the full-atomistic molecular dynamics model representing an atom as a single bead is not practically applicable, the use of a coarse-grained model is useful. In this lecture, we will introduce calculation examples of analyzes of nanocomposite materials, MEMS photoresist, and double-stranded DNA molecules using coarse-grained models in our studies.
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| 14:00-14:30 |
- Large scale atomistic molecular dynamics simulation of structure-property relationships in crosslinked phenolic resins
- Mr. Yasuyuki Shudo, Chief Researcher, Corporate R&D Center, Corporate Research and Development Division, Sumitomo Bakelite Co., Ltd.
- Phenolic resins are the typical thermosetting resins that form a three-dimensional network structure and are widely used in many industrial applications. However, the structure-property relationships in cured resin are not well understood because of the difficulties in experimental structure analysis owing to their insolubility and infusibility. Therefore, computer simulation is expected to be a promising tool to solve various problems in material development and material design.
In this study, we constructed a structure of crosslinked phenolic resins using a large-scale atomistic MD simulation with a pseudo-reaction, and characterized the mechanical properties, in order to understand the structure-property relationships from an atomistic perspective.
We also report examples of structure and dynamics analysis by collaboration with X-ray and neutron scattering experiments.
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| 14:30-15:00 | Intermission (30min.) |
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| 15:00-15:40 |
- R&D Projects in J-OCTA
- Mr. Hiroya Nitta, Engineering Technology Division, JSOL Corporation
- We will report on three R&D projects in JSOL.
First project is a combination of ab initio Fragment Molecular Orbital (FMO) and Dissipative Particle Dynamics (DPD) simulation. Through the FMO-MP2 method, van der Waals interactions are incorporated in the list of inter-fragment interaction energy (IFIE). Thus, this method can evaluate inter-molecular interaction energies efficiently and quantitatively. The workflow to determine chi parameters for DPD simulations by the FMO calculations as well as some recent applications will be reported (collaboration with Rikkyo University).
Next, a combination of Density Functional Theory and Molecular dynamics (MD) simulations will be presented. We will detail a methodology to determine force field parameters used in MD based on FP simulations, and some results of organic-inorganic interfacial MD simulations.
Finally we introduce a project about polymer rheology. Various molecular level approaches predicting rheological features of polymer entanglements have been suggested and especially DPD method with slip-spring model comes to draw a lot of attention in recent year. Since this method is capable of reproducing rheological characteristics of entangled polymer melts, it is expected to be applied to composites of polymers with nanofillers and polymer blends and so on.
In this presentation we will show some of the results of DPD with slip-spring model calculated with J-OCTA/VSOP.
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| 15:40-16:10 |
- Peeling-off simulation of PSA in coarse-grained molecular dynamics
- Mr. Yuichi Iwakata, Chief Researcher, Processing Technology Section Product Research Dept. Research Center, LINTEC Corporation
- The pressure-sensitive adhesive (PSA) tape is one of the adhesive materials that can bond two materials applying pressure, which is composed of weakly cross-linked polymers having lower Tg than the external enviromment and substrate materials such as PET film or paper. Peeling test is one of the popular and fundamental experiments to evaluate an adhesive strength. It is known that this method is greatly influenced not only by the magnitude of the bonding energies between adherend and PSA interface but also by the mechanical properties of the PSA material itself such as elastic modulus. In this presentation, the relationship between the rheologycal behavior in peeling-off of the PSAs and their adhesion strength based on coarse-grained molecular dynamics simulations are reported.
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| 16:10-16:30 | Intermission (20min.) |
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| 16:30-17:30 |
- Introduction of J-OCTA V4.0
- Mr. kousuke Ohata, Engineering Technology Division, JSOL Corporation
- This presentation will provide an overview for the next version J-OCTA 4.0, including the recent development information.
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| 17:30-17:35 | Closing address |
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| 17:45-19:30 | Convivial Party |
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