论文标题
Ewald求和的模拟中的Widom插入方法
Widom insertion method in simulations with Ewald summation
论文作者
论文摘要
我们讨论了Widom插入方法在用Ewald求和计算计算机模拟中计算单个离子的化学潜力的应用。考虑了两种方法。在第一种方法中，将单个离子插入代表电解质溶液的定期复制的总电荷中性系统。在第二种方法中，插入离子也会定期复制，从而违反了整体电荷中立性。这需要引入其他中和背景。我们发现，第二种方法与大型蒙特卡洛模拟的结果达成了更好的一致性，即中性离子簇的总化学潜力。
We discuss the application of Widom insertion method for calculation of the chemical potential of individual ions in computer simulations with Ewald summation. Two approaches are considered. In the first approach, an individual ion is inserted into a periodically replicated overall charge neutral system representing an electrolyte solution. In the second approach an inserted ion is also periodically replicated, leading to the violation of the overall charge neutrality. This requires an introduction of an additional neutralizing background. We find that the second approach leads to a much better agreement with the results of grand canonical Monte Carlo simulation for the total chemical potential of a neutral ionic cluster.
