ON THE CALCULATION OF THE CHEMICAL POTENTIAL USING THE PARTICLE DELETION SCHEME
ON THE CALCULATION OF THE CHEMICAL POTENTIAL USING THE PARTICLE DELETION SCHEME
复制标题
粒子删除方案计算化学势的研究
DOI：
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发表时间：
1999
期刊：
影响因子：
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通讯作者：
D. Theodorou
中科院分区：
文献类型：
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作者：
G. Boulougouris;I. Economou;D. Theodorou
提出了一种基于测试粒子去除(逆Widom)方案的分子模拟计算化学势的新公式。新公式在计算中引入了一个中间阶段，即将被移除的测试粒子替换为硬粒子。对于纯Lennard-Jones流体，用NVT和NPT蒙特卡罗模拟计算了高密度下的化学势，并用一种快速的分析算法计算了硬核粒子的可及体积，结果与精确状态方程的预测和使用测试粒子插入方案(Widom插入方案)的模拟结果非常吻合。文中还给出了二元混合仿真，并将新方案应用于Gibbs系综中。在系统高度密集的所有情况下，新的逆Widom方案与广泛使用的Widom测试粒子插入方法相比，显著减少了CPU时间。在广告中……
A new formulation is presented for the calculation of the chemical potential from molecular simulation based on a test particle removal (inverse Widom) scheme. The new formulation introduces an intermediate stage in the calculation where the test particle to be removed is substituted by a hard particle. Chemical potential calculations at high densities from NVT and NPT Monte Carlo simulations, using a fast analytical algorithm for the computation of volume accessible to the hard core particle, are presented for the pure Lennard-Jones fluid and found to be in excellent agreement with predictions from an accurate equation of state and from simulations using the test particle insertion scheme (Widom insertion scheme). Binary mixture simulations are presented also and the new scheme is applied in the Gibbs ensemble. In all cases where the system is highly dense, the new inverse Widom scheme affords a significant reduction in CPU time compared with the widely used test particle insertion method of Widom. In ad...