分子動力学シミュレーションに用いられる計算アルゴリズムの安定性の検討 : 第1報,Velocity Verletアルゴリズムの場合

概要

論文の詳細を見る
The present study focuses attention on a three-dimensional Lennard-Jones system in a thermodynamic equilibrium to discuss the divergence processes, the relationships between time intervals and divergence times, and the influences of the time intervals on transport coefficients, under various conditions of number densities and temperatures. The main results obtained here are as follows : the velocities of molecules in the system increase gradually with time, and then the system diverges exponentially suddenly at a specific time ; the time interval-divergence time relationships can be expressed approximately as linear functions if the log-log scale is used, and the system diverges more easily as the temperature or the number density increases ; as long as such sufficiently small time intervals that the system does not diverge are used, the values of transport coefficients and thermodynamical quantities are approximately independent of the values of time intervals.
社団法人日本機械学会の論文
1994-01-25