| Project/Area Number |
15607010
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
計算科学
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| Research Institution | National University Corporation Tokyo University of Agriculture and Technology (2004)
Nagoya University (2003) |
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Principal Investigator |
MASUBUCHI Yuichi Tokyo University of Agriculture and Technology, Institute of Symbiotic Science and Technology, Associate Professor, 大学院・共生科学技術研究部, 助教授 (40291281)
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| Project Period (FY) |
2003 – 2004
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| Project Status |
Completed (Fiscal Year 2004)
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| Budget Amount *help |
¥3,500,000 (Direct Cost: ¥3,500,000)
Fiscal Year 2004: ¥1,600,000 (Direct Cost: ¥1,600,000)
Fiscal Year 2003: ¥1,900,000 (Direct Cost: ¥1,900,000)
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| Keywords | polymers / molecular simulation / entanglement / coarse-graining / primitive chain network model / polymer blends / Primitive Chain Network model / レオロジー |
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| Research Abstract |
Polymer blend has been realized as a powerful method to develop high performance and functional materials. Though molecular dynamics around interface in the blends is the key for material properties, it has not been clearly understood. Because of long time dynamics induced by entanglement among polymers, conventional methods for molecular simulations cannot be achieved to this problem.
In this study, expansion of the primitive chain network(PCN) model to the entangled polymer blends was performed. PCN model is recently developed coarse-grained molecular model and it can predict the long time behavior of entangled polymers quantitatively. The expansion was done by introduce an additional term which describes chemical potential gradient based on the free energy functional of the system.
The developed model investigated following topics : 1)phase diagram of the blends, 2)rheology of the blends, 3)the entanglement spacing, 4)the effects of the free energy on the dynamics and the statistics, 5)further expansion towards block co-polymers, 6)self-multiscale calculation for very long polymers, and 7)bridging method towards microscopic molecular dynamics simulations.
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