Napari Ismo, Vehkamäki Hanna
Department of Physical Sciences, University of Helsinki, P.O. Box 64, FIN-00014 Helsinki, Finland.
J Chem Phys. 2006 Jan 14;124(2):024303. doi: 10.1063/1.2150469.
Molecular-dynamics simulations are performed to investigate the effects caused by the lack of internal equilibration on the dynamics and properties of atomic clusters. The studied systems consist of Lennard-Jones clusters of five to ten atoms and a colliding vapor monomer. Cluster radius and potential energy are shown to reach a time-independent value within 30 ps after a collision with a vapor monomer. The relaxation in terms of rotational energy takes at least 200 ps. During the first couple of picoseconds after the collision time-dependent cluster decay rates are observed. The unrelaxed cluster states are expected to have minimal effect on gas-liquid nucleation rates.
进行分子动力学模拟以研究内部平衡缺乏对原子团簇动力学和性质的影响。所研究的系统由五到十个原子的 Lennard-Jones 团簇和一个碰撞的气相单体组成。与气相单体碰撞后,团簇半径和势能在 30 皮秒内达到与时间无关的值。转动能量的弛豫至少需要 200 皮秒。在碰撞后的最初几皮秒内,观察到团簇的时间相关衰变率。预计未弛豫的团簇状态对气液成核速率的影响最小。