Ben-Naim Arieh, Mountain Raymond
Physical and Chemical Properties Division, NIST, 100 Bureau Drive Stop 8380, Gaithersburg, Maryland 20899, USA.
J Chem Phys. 2008 Jun 7;128(21):214504. doi: 10.1063/1.2931940.
The pair correlation functions for a mixture of two Lennard-Jones particles were computed by both the Percus-Yevick equations and by molecular dynamics. The changes in the pair correlation function resulting from changes in the composition of the mixtures are quite unexpected. Essentially, identical changes are obtained from the Percus-Yevick equations and from molecular dynamics simulations. The molecular reason for this unexpected behavior is discussed.
通过珀西-耶维克方程和分子动力学计算了两种 Lennard-Jones 粒子混合物的对关联函数。混合物组成变化导致的对关联函数变化相当出乎意料。从本质上讲，珀西-耶维克方程和分子动力学模拟得到了几乎相同的变化。讨论了这种意外行为的分子原因。
