2007 Fiscal Year Final Research Report Summary
Development of hard particles simulator for detailed control of mesoscopic structure
| Project/Area Number |
17310058
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Nanostructural science
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| Research Institution | Yamagata University |
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Principal Investigator |
KODA Tomonori Yamagata University, Graduate School of Science and Engineering, Associate Professor (60261715)
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| Co-Investigator(Kenkyū-buntansha) |
NISHIOKA Akihiro Yamagata University, Cooperative Research Center, Associate Professor (50343075)
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| Project Period (FY) |
2005 – 2007
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| Keywords | comnuter simulation / polymer structure and nronerty / statistical mechanics / nanostructured material / property of composite |
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| Research Abstract |
This project developed a simulation software that aims molecular simulation of system of hard particles of general shapes. The project was divided into three sub-themes: 1. Development of simulator 2. Control of mesoscale -structure of materials by dispersed particles, and 3. Application of the simulator for scientific problem. Following are results of these three sub-themes.
1. We named the simulator as ESCARGOT which stands for Equilibrium StruCture of hARd General ObjecTs. Simulation of this program is based on repulsive interaction between particles. We designed the program architecture that consists of base general part and extension part. We arranged the extension part to be tuned for each problem of applications. Version (Vex) number of the simulator was developed to 5. We decide that data format of Ver. 5 is used forever for future development.
2. For control of structure of materials by dispersed particles, we studied ferroelectric polymer PVDF in which organo-clay was dispersed. We indicated that dispersion of the clay affects the crystallization of PVDF and resultant sample shows hysteresis of responding electric displacement to electric field. We showed that small amount of clay content induces remarkable effect indicating application possibility.
3. Simulator was tested for several problems: liquid crystal structure of chiral molecules, volume control of polymerizing resin, system size effect for simulation results, and so on. We indicated by using hard repulsive particles that change in sign of molecular chirality induce change in sign of rotation of cholesteric helix. We indicated for system of dimmerizing molecules that there are both cases of volume expansion and volume shrinkage. For the problem of system size effect for simulation results, we tested the case of system of spherical rods. For this system we indicated that remarkable change appears in simulation results between numbers of molecules 45 and 90.
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[Journal Article] Monte Carlo simulation of interacting liquid crystal and substrate using rigid model molecules2007
Author(s)
Y., Hyodo, T., Koda, Y., Momoi, W-Y., Kim, A., Nishioka, K., Miyata, G., Murasawa
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Journal Title
Journal of Information Display 8(4)
Pages: 1-4
Description
「研究成果報告書概要(和文)」より
Peer Reviewed
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[Journal Article] The influence of heat treatment on uniaxial elongational flow behavior of PS/SPS blends2006
Author(s)
A., Nishioka, A., Minegishi, T., Takahashi, T., Koda, Y., Masubuchi, J., Takimoto, K., Koyama
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Journal Title
Journal of the Society of Rheology, Japan 34
Pages: 189-197
Description
「研究成果報告書概要(和文)」より
Peer Reviewed
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[Presentation] Effect of blended nano-clay on crystallization and ferroelectricity in poly(vinylidene fluoride)2008
Author(s)
E., Yamada, N., Yanagisawa, H., Suzuki, A., Nishioka, T., Koda, S., Ikeda
Organizer
TheThird International Workshop for Far East Asian Young Rheologists
Place of Presentation
Shanghai, China
Year and Date
2008-01-25
Description
「研究成果報告書概要(和文)」より
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[Presentation] 強誘電性高分子の相図2007
Author(s)
篠原裕幸・西岡昭博・香田智則・池田進
Organizer
第56回高分子討論会
Place of Presentation
名古屋市
Year and Date
2007-09-20
Description
「研究成果報告書概要(和文)」より
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[Presentation] Simulation of volume change on dimerization of rigid model molecules2007
Author(s)
T., Masuya, T., Koda, B., Ochiai, A., Nishioka, S., Ikeda, T., Endo
Organizer
BANANA'07
Place of Presentation
東京都
Year and Date
2007-09-12
Description
「研究成果報告書概要(和文)」より
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