THERMODYNAMIC BEHAVIOUR OF HOMONUCLEAR AND HETERONUCLEAR LENNARD-JONES CHAINS WITH ASSOCIATION SITES FROM SIMULATION AND THEORY
THERMODYNAMIC BEHAVIOUR OF HOMONUCLEAR AND HETERONUCLEAR LENNARD-JONES CHAINS WITH ASSOCIATION SITES FROM SIMULATION AND THEORY
复制标题
DOI：
10.1080/002689797170707
复制
发表时间：
1997-09
影响因子：
1.7
通讯作者：
F. J. Blas;L. Vega
中科院分区：
文献类型：
--
作者：
F. J. Blas;L. Vega
对缔合和非缔合Lennard-Jones链的混合物进行了Monte Carlo模拟和理论计算。分子模型明确地解释了排斥、色散、链和缔合相互作用。用一种改进的统计缔合流体理论对Lennard-Jones链进行了模拟，并与NPT和Gibbs系综Monte Carlo模拟结果进行了比较。该方程被扩展到描述异质Lennard-Jones链，并与Monte Carlo模拟结果进行了比较。讨论了链长、链段尺寸、色散能、多分散性等变量对聚合物的影响，对这些体系的超临界性质和相平衡行为进行了讨论。该理论似乎更准确地预测行为的长链，而不是那些中间长度，由于近似的径向分布函数的流体。
Monte Carlo simulation and theoretical results are presented for mixtures of associating and non-associating Lennard-Jones chains. The molecular model accounts explicitly for repulsive, dispersive, chain, and association interactions. A modified statistical associating fluid theory for Lennard-Jones chains is used to compare with the NPT and Gibbs ensemble Monte Carlo simulation results. The equation is extended to describe heteronuclear Lennard-Jones chains, and results are compared with those obtained by Monte Carlo simulations. The influence of several variables, such as chain length, segment size and dispersive energy, polydispersity, etc., on the supercritical properties and the phase equilibria behaviour of these systems is discussed here. The theory seems to predict more accurately the behaviour of long chains rather than of those of intermediate length, due to the approximations made in the radial distribution function of the fluid.