A development of large-scale molecular dynamics simulation method for macromolecular systems

2015 Fiscal Year Final Research Report

• Project/Area Number: 25820065
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Thermal engineering
• Research Institution: National Institute of Advanced Industrial Science and Technology (2015); Keio University (2013-2014)
• Principal Investigator: TAKAHASHI Kazuaki 国立研究開発法人産業技術総合研究所, 機能材料コンピュテーショナルデザイン研究センター, 研究員 (60645208)
• Project Period (FY): 2013-04-01 – 2016-03-31
• Keywords: 熱工学 / ナノマイクロ熱工学 / 分子動力学 / 巨大分子 / 高分子

Outline of Final Research Achievements

Polymeric materials are widely used in modern industry. However, a quantitative prediction of polymeric properties is still a challenge because the physical picture behind it is quite complicated. A combinational use of a molecular dynamics (MD) and Langevin dynamics (LD) is a promising approach to solve this problem. MD can quantitatively provide polymeric properties of short time phenomena, whereas LD can qualitatively provide these of long time phenomena. In this work, we attempted to quantitatively estimate polymeric properties of long time phenomena by interconnection of MD and LD. In order to achieve it, long time MD simulations (micro second order) were needed for macromolecular systems. Therefore a novel intermolecular interaction calculation method was developed for acceleration of MD simulations.

Free Research Field

分子動力学