Exact on-event expressions for discrete potential systems
Exact on-event expressions for discrete potential systems
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DOI：
10.1063/1.3486567
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发表时间：
2010-09-28
影响因子：
4.4
通讯作者：
Lue, Leo
中科院分区：
文献类型：
--
作者：
Bannerman, Marcus N.;Lue, Leo
由通过离散势相互作用的原子组成的系统的性质由原子对之间发生的一系列事件决定。两两离散势只有四种基本的事件类型，本文所研究的方阱/肩系统都表现出了这四种类型。导出了原子在事件动能分布函数的封闭解析表达式，它不同于麦克斯韦-玻尔兹曼分布函数。精确的表达式推导出直接关系到压力和温度的平衡离散势系统的每种类型的事件的速率。压力可以仅根据核心和反弹事件的速率的知识来确定。温度由反弹事件的数量与解离/缔合事件的数量的比率给出。所有这些表达式与事件驱动的分子动力学模拟验证，并同意模拟的统计精度内的数据。(C)2010年美国物理学会。[doi：10.1063/1.3486567]
The properties of systems composed of atoms interacting though discrete potentials are dictated by a series of events which occur between pairs of atoms. There are only four basic event types for pairwise discrete potentials and the square-well/shoulder systems studied here exhibit them all. Closed analytical expressions are derived for the on-event kinetic energy distribution functions for an atom, which are distinct from the Maxwell-Boltzmann distribution function. Exact expressions are derived that directly relate the pressure and temperature of equilibrium discrete potential systems to the rates of each type of event. The pressure can be determined from knowledge of only the rate of core and bounce events. The temperature is given by the ratio of the number of bounce events to the number of disassociation/association events. All these expressions are validated with event-driven molecular dynamics simulations and agree with the data within the statistical precision of the simulations. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3486567]