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

Abstract

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 translational 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.

Keywords

Molecular dynamics / Equipartition theorem / Rigid TIP3P water / Flexible TIP3P water / Flying ice cube / Maxwell–Boltzmann distribution function

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