Monte Carlo法模拟球形-线性Lennard-Jones流体混合物

MONTE CARLO SIMULATION OF SPHERICAL AND LINEAR LENNARD-JONES MOLECULE MIXTURES

本文用Monte Carlo方法对球形-线性Lennard-Jones流体混合物进行了计算机模拟。推导出含有该类线性分子的体系能量、压力和化学位的长程校正公式,并用于NPT系综模拟,研究了组成对体系物性的影响,为进一步模拟链状分子及聚合物体系打下基础。

A binary mixture consisting of spherical and linear Lennard-Jones molecules has been simulated by using the Monte Carlo method. Long range corrections for internal energy, pressure and chemical potential have been derived and implemented for the NPT ensemble simulation of the system. Macroscopic and excess properties of the sysem, i. e. volume, density and excess enthalpy, excess volumes, excess entropy have been calculated at different compositions. The results provide a basis for the simulation of chain-like and polymer molecule mixtures.