Janecek Jirí
Physik Department, Technische Universitat München, 85748 Garching, Germany.
J Phys Chem B. 2006 Mar 30;110(12):6264-9. doi: 10.1021/jp056344z.
An improved method for the treatment of the long range corrections in molecular simulations of inhomogeneous systems with planar interfaces is presented. To evaluate the quality of this approach, Monte Carlo simulations of the Lennard-Jones fluid are performed in the temperature range T* is an element of <0.7, 1.25>. The attention is focused especially on the values of the surface tension, which represents a property significantly sensitive to the truncation of the intermolecular interactions. When the presented approach is employed, the values of coexisting densities and surface tensions obtained with the cutoff distance R(c) = 2.5sigma are within experimental errors identical with those obtained for cutoff distance R(c) = 5.5sigma.
提出了一种改进方法，用于处理具有平面界面的非均匀系统分子模拟中的长程校正。为了评估该方法的质量，在温度范围(T^*\in<0.7, 1.25>)内对 Lennard-Jones 流体进行了蒙特卡罗模拟。特别关注表面张力的值，表面张力是一种对分子间相互作用截断显著敏感的性质。当采用本文提出的方法时，截止距离(R(c)=2.5\sigma)时获得的共存密度和表面张力值与截止距离(R(c)=5.5\sigma)时获得的值在实验误差范围内相同。
