NEW REFERENCE EQUATION OF STATE FOR ASSOCIATING LIQUIDS
NEW REFERENCE EQUATION OF STATE FOR ASSOCIATING LIQUIDS
复制标题
DOI：
10.1021/ie00104a021
复制
发表时间：
1990-08-01
影响因子：
4.2
通讯作者：
RADOSZ, M
中科院分区：
文献类型：
--
作者：
CHAPMAN, WG;GUBBINS, KE;RADOSZ, M
缔合液体的状态方程由三个Helmholtz能量项之和表示：Lennard-Lones（LJ）段（与温度相关的硬球+分散）、链（由于链形成而增加）和缔合（由于缔合而增加）。这个状态方程是通过推广Wertheim的理论而发展起来的，该理论是从一个图解的团簇展开得到的。纯组分分子的特征在于链段直径、链段-链段相互作用能（例如，Lennard-Jones和c）和表示为链段数目的链长。此外，还存在两个缔合参数，即缔合能量和缔合体积，它们是每个位点-位点对的特征。与分子模拟数据的协议是shownto是优秀的，在所有阶段的发展相关联的领域，相关联的领域的混合物，和nonassociating链。该模型已被证明重现实验相平衡数据为几个选定的真实的纯化合物。
An equation of state for associating liquids is presented as a sum of three Helmholtz energy terms: Lennard-Lones (LJ) segment (temperature-dependent hard sphere+ dispersion), chain (increment due to chain formation), and association (increment due to association). This equation of state has been developed by extending Wertheim’s theory obtained from a resummed cluster expansion. Pure component molecules are characterized by segment diameter, segment-segment interaction energy, for example, Lennard-Jones and c, and chain length expressed as the number of segments. There are also two association parameters, the associationenergy and volume, characteristic of each site-site pair. The agreement with molecular simulation data is shownto be excellent at all the stages of development for associating spheres, mixtures of associating spheres, and nonassociating chains. The model has been shown to reproduce experimental phase equilibrium data for a few selected real pure compounds.