Janecek Jirí
Institute of Physical and Applied Chemistry, Brno University of Technology, Purkynova 118, 61200 Brno, Czech Republic.
J Chem Phys. 2009 Sep 28;131(12):124513. doi: 10.1063/1.3238550.
The influence of the system size on the interfacial and equilibrium properties of the Lennard-Jones fluid obtained using the inhomogeneous Monte Carlo simulations is studied for temperatures covering the vapor-liquid coexistence region. The values of the surface tension, coexistence densities, as well as the pressure of saturated vapor are affected by the varying area of the interface. Moreover the loss of isotropy of the fluid structure is observed as a consequence of using the periodic boundary conditions in molecular simulations. The equilibrium properties are evaluated also in simulation boxes of the shape of hexangular prism and compared to the results of simulations performed in the commonly used quadrangular parallelepiped. Both sets seem to be affected by the finite-size effects in similar extent.
利用非均匀蒙特卡罗模拟研究了系统尺寸对覆盖气液共存区域温度下的 Lennard-Jones 流体界面和平衡性质的影响。表面张力、共存密度以及饱和蒸汽压力的值会受到界面面积变化的影响。此外，由于在分子模拟中使用了周期性边界条件，观察到流体结构的各向同性丧失。还在六角棱柱形状的模拟盒中评估了平衡性质，并与在常用的四边形平行六面体中进行的模拟结果进行了比较。两组结果似乎都受到有限尺寸效应的相似程度影响。
