Opposite phenomenon to the flying ice cube in molecular dynamics simulations of flexible TIP3P water

作     者：Liu-Ming Yan Chao Sun Hui-Ting Liu 

作者机构：Department of ChemistryCollege of SciencesShanghai University 

出 版 物：《Advances in Manufacturing》 (先进制造进展（英文版）)

年 卷 期：2013年第1卷第2期

页      面：160-165页

核心收录：

学科分类：07[理学] 070203[理学-原子与分子物理] 0702[理学-物理学] 

基　　金：financial support from the National Natural Science Foundation of China (Grant No. 21073118) the Innovation Program of Shanghai Municipal Education Commission (Grant No. 13ZZ078) 

主　　题：Molecular dynamics Equipartition theoremRigid TIP3P water Flexible TIP3P water Hying ice cubeMaxwell-Boltzmann distribution function 

摘      要：An opposite phenomenon to the flying ice cube where kinetic energy is drained from the high frequency vibrational motion to the low frequency translational motion and rotational motion （Harvey et al., J Comput Chem 19：726-740, 1998） is reported in molecular dynamics simulations of the flexible TIP3P water. It is found that kinetic energy is drained from the low frequency transla- tional motion and rotational motion to the high frequency vibrational motion of the flexible TIP3P water. In addition, the equipartition theorem is not applicable to the flexible TIP3P water, but applicable to the rigid TIP3P water. However, the Maxwell-Boltzmann velocity distribution is satisfied for cases even the equipartition theorem is not applicable.