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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。
In this paper, the Monte Carlo method is used to simulate the spherical-linear Lennard-Jones fluid mixture. The long-range correction formula for the energy, pressure and chemical position of the system containing these linear molecules is deduced and used in the NPT ensemble simulation. The influence of composition on the physical properties of the system is studied, which lays the foundation for further simulation of chain molecules and polymer systems.