Molecular Dynamics Simulations of Glass Transition and Phase-diagram of Soft-Core Model

2014 Fiscal Year Final Research Report

• Project/Area Number: 23540439
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Mathematical physics/Fundamental condensed matter physics
• Research Institution: Tokyo Institute of Technology
• Principal Investigator: HABASAKI Junko 東京工業大学, 大学院総合理工学研究科, 助教 (10133331)
• Research Collaborator: UEDA Akira 京都大学, 名誉教授 ; NGAI Kia L. PISA大学, 研究教授
• Project Period (FY): 2011-04-28 – 2015-03-31
• Keywords: ソフトコアモデル / 分子動力学 / 相図 / 非平衡緩和過程

Outline of Final Research Achievements

One-component soft-core system had been considered to be unsuitable for the study of the glass transition by Molecular Dynamics (MD) simulations because it easily crystalized. However, using a sufficiently large system, metastable structures (on the glass branch of the phase diagram) are obtained, which are structurally and thermodynamically regarded as in the glassy state. Since the dynamical scaling law is strictly satisfied, the system can be a useful model for the glass transition, which is not affected by the mixing effect of heteroatoms. Furthermore, it is possible to represent the physical properties such as specific heat and entropy in analytical expressions. By mapping the results obtained by the MD simulations on the phase-diagram, it is utilized for better understanding of the glass transition.

Free Research Field

計算科学