PHASE-EQUILIBRIA OF ASSOCIATING FLUIDS CHAIN MOLECULES WITH MULTIPLE BONDING SITES
PHASE-EQUILIBRIA OF ASSOCIATING FLUIDS CHAIN MOLECULES WITH MULTIPLE BONDING SITES
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DOI：
10.1080/00268978800101601
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发表时间：
1988-12-10
影响因子：
1.7
通讯作者：
GUBBINS, KE
中科院分区：
文献类型：
--
作者：
CHAPMAN, WG;JACKSON, G;GUBBINS, KE
作为我们的工作的延续球形缔合分子，我们推导出的热力学性质的变化，由于在多个键合位点的分子的混合物中的协会的表达式。这些方程是根据一个核心的参考，其对分布函数是已知的。实际上，硬球参比混合物最容易使用。一个参考系统的homopoly链进行检查，以占分子形状的不对称性，链是由相同大小的球体结合在一起。得到了一个硬球链的状态方程，与最近的模拟数据符合得很好。不同大小的homopolysaccharide链的混合物的表达式也提出。该方法扩展到检查关联链分子与多个键合位点。测定了非缔合链和具有一个或两个键合位点的缔合链的相平衡。在这项研究中，单独的影响，分子缔合和链的大小上的共存性能进行了调查。
As a continuation of our work on spherical associating molecules, we have derived expressions for changes in the thermodynamic properties due to association in mixtures of molecules with multiple bonding sites. The equations are written in terms of a hard-core reference whose pair distribution function is known. In practise, the hard-sphere reference mixture is the easiest to use. A reference system of homonuclear chains is examined in order to account for asymmetries in molecular shape; chains are constructed by bonding equal-sized spheres together. An equation of state for hard-sphere chains is obtained which is in good agreement with recent simulation data. Expressions for mixtures of homonuclear chains of different sizes are also presented. The approach is extended to examine associating chain molecules with multiple bonding sites. The phase equilibria of non-associating chains, and of associating chains with one or two bonding sites are determined. In this study, the separate effects of molecular association and chain size on the coexistence properties are investigated.