| 09:50-10:00 |
- Opening Address
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| 10:00-10:30 |
- 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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| 10:30-11:30 |
- Computer modeling of polymer crystallization
- Dr. Takashi Ymamoto, Professor
Graduate school of science and engineering, Yamaguchi University
- Computer modeling is acquiring ever increasing significance in the science and technology of polymers. In this article, we review recent advances in computer simulation of polymer crystallization. We here deal with several topics of great relevance, basic elementary process of polymer crystallization, characteristic crystallization behavior of polymers having specific molecular structures, very fast crystallization during deformation and flow, and crystallization in confined spaces paces and interfaces with other materials. We here emphasize the great potential of the computer modeling, and the challenges for the future.
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| 11:30-12:15 |
- Multiscale modeling scheme to connect molecular dynamics to virtual material characterization and structural analysis
- Mr. Philippe Hebert, Product Manager
e-Xstream Engineering
- New material development requires to understand and master behavior happening at the molecule level. However to evaluate the influence of material choices on the final application performance several scales must be considered and connected through simulation, from molecule level, to microstructure up to macroscopic structural level. This presentation will show the several homogenization technologies developed by e-Xstream engineering for multi-scale modeling of multi-phase materials, covering mean-field and finite element based homogenization. Structural analysis of advanced material structures such as reinforced plastics and composites parts will be further discussed, highlighting the paramount influence of lower scales on final part performance.
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| 12:15-13:15 |
- Lunch Time
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| 13:15-13:45 |
- Research on electrophotographic material simulation
- Mr. Tomohiro Seko, Research Principal
Key Technology Laboratory, Research & Technology Group, Fuji Xerox Co., Ltd.
- This presentation describes simulation techniques and its application for electrophotographic functional materials. The contents are as followings.
- Study on behavior of toner polymer by full atomistic molecular dynamics simulation.
- Analysis of structure and mechanical characteristics of cross-linking macromolecules by Kremer-Grest coarse-grained molecular dynamics simulation.
- Development of fragment molecular orbital simulation technique on organic charge transport materials.
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| 13:45-14:15 |
- Field-theoretic simulations of directed self-assembly for hole-shrink and pitch-multiplication applications
- Mr. Tatsuhiro Iwama, Researcher
Analysis & simulation center, Asahi Kasei Corporation
- The development of new patterning tools is increasingly essential to progress in nanofabrication as conventional optical lithography is rapidly approaching its scaling limits. The directed self-assembly (DSA) of block copolymers stands out as one candidate for next-generation lithography techniques. In the last decade, numerous studies have been carried out not only experimentally but also computationally. One of the promising DSA-applications is vertical interconnect access (VIA) lithography. The goal in the lithography is to produce high-dense cylindrical holes with a reduced critical dimension (CD). Although there has been significant progress in the VIA lithography, the current stage is far from the industrial requirements. Challenging problems to reach the requirements are defectivity and placement error. The requirement for the VIA lithography with respect to the defectivity and the placement error is 1 defect/cm2, or 1 defect and a few nm, respectively.
In this paper, we simulate polystyrene-block-polymethylmethacrylate (PS-b-PMMA) block copolymer in pre-patterned cylindrical guides with CD 60 to 75 nm and PMMA attractive surface. In order to investigate morphologies and defectivity, we use three-dimensional self-consistent field theory (SCFT). According to our SCFT results, the defect formation energy is typically above 20kT, or fewer than 2 defects per billion structures.
In addition, we use string method coupled with SCFT to simulate the kinetic barrier to melt defects into perfect structures. From our string method, the barrier is less than 1.5 kT. It suggests that a short time annealing (~ a few minutes) can remove the defects completely.
Accessing to beyond mean fields, we incorporate the effect of thermal fluctuation in the description of the self-assembly process using complex Langevin (CL) dynamics in order to discuss the placement error of cylindrical domains in the pre-patterns. The typical placement error is found to be 1.5nm by our study.
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| 14:15-14:45 |
- Development of A Simulator for The Viscoelastic Phase Separation of Multi-Component System
- Dr. You Iida
Base Technology Center, Toagosei Co., Ltd.
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| 14:45-15:15 |
- Intermission (30 min)
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| 15:15-15:45 |
- A Study on Mechanisms of Mechanical Behavior of Filled Rubber by Coarse-Grained Molecular Dynamics Simulations
- Mr. Takashi Kojima, Assistant Manager
Research and Development Center, The Yokohama Rubber Co.,Ltd.
- We succeeded in reproducing the mechanical behavior, e.g. reinforcement effect, hysteresis, and stress softening of filled rubber under cyclic deformations using coarse-grained molecular dynamics simulations (CGMD). We measured density distribution at non-load equilibrium state and conformational change of polymer chains during the deformation for dispersed/aggregated filler structures. It was found that alteration of polymer phase induced by the filler-polymer interaction is the main mechanisms of the reinforcement. In case of aggregated filler structure, polymer chains interacting with adjacent fillers play a role of bridge between fillers and increase the modulus especially in low strain. It was also found that the polymer-paths, which is the minimal path of polymer-networks between two fillers, become longer, especially in the primary loading, because of polymer adsorption/desorption on a filler surface to adjust change of filler position. During consequent unloading, a long path does not return to a short path but be folded even though filler distance become shorter. Hence, the change of polymer-paths in the second cycle is smaller than that in the first cycle, because the polymer-path is just unfolded. We confirmed that hysteresis and stress softening result from these conformational change.
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| 15:45-16:30 |
- INNOVATIVE SOLUTIONS FOR MATERIALS DESIGN. SIESTA: READY FOR THE INDUSTRY
- Mr. Ander De Bustos, CEO, Simune Atomistics S.L
Dr. Monica Garcia-Mota, Simulations Manager, Simune Atomistics S.L.
- SIMUNE's innovative solutions successfully serve the needs of leading industrial, academic and research customers in a variety of applications such as semiconductors, energy storage, catalysis, chemicals and other technological applications.
SIESTA is both a method and its computer program implementation, to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. SIESTA is under continuous development since it was first published and is currently used by thousands of scientists worldwide. Its original and innovative approach, able to handle large-scale systems, has even inspired the development of other atomistic codes.
SIMUNE's products and services, jointly with JSOL in Japan, offer the Industry the opportunity to use the SIESTA code in a professional environment, with specific services and products to use it efficiently, and to facilitate both an atomistic and a multi-scale approach to the modelling of materials.
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| 16:30-16:50 |
- Intermission (20 min)
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| 16:50-17:50 |
- Introduction of J-OCTA V3.0
- JSOL Corporation
- This presentation will provide an overview for the next version J-OCTA 3.0, including the recent development information.
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| 17:50-18:00 |
- Closing Address
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| 18:10-19:40 |
- Convivial Party
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