The thermodynamics of mixtures and the corresponding mixing rules in the SAFT-VR approach for potentials of variable range
The thermodynamics of mixtures and the corresponding mixing rules in the SAFT-VR approach for potentials of variable range
复制标题
混合物的热力学以及可变范围势的 SAFT-VR 方法中相应的混合规则
DOI：
10.1080/002689798169249
复制
发表时间：
1998
影响因子：
1.7
通讯作者：
Amparo Galindo Lowri A. Davies Alej
中科院分区：
文献类型：
--
作者：
Amparo Galindo Lowri A. Davies Alej
统计缔合流体理论（SAFT）最近已经被扩展以描述由单体链段与可变范围（VR）的吸引势相互作用形成的链分子的热力学性质（Gil-Villegas，A.，Galindo，A.，怀特黑德，P. J.，米尔斯，S. J.，杰克逊，G.，和Burgess，A. N.，1997年，化学物理学杂志，106，4168）。SAFTVR方法是基于一个准确和紧凑的表示链分子的自由能的接触值的径向分布函数的单体参考系统。本文利用SAFT-VR的方法专注于非共形分子的混合物的表达式的性质。提出了一些混合规则，从通常的货车德瓦尔斯单流体处方的一个完整的描述对分布函数的对相互作用，超越了单流体水平。作为第一个测试的充分性的理论混合物的SAFT-VR预测相比，吉布斯系综模拟数据的汽-液和液-液平衡的两个原型混合物含有方井分子。
The statistical associating fluid theory (SAFT) has been extended recently to describe the thermodynamic properties of chain molecules formed from monomeric segments interacting with attractive potentials of variable range (VR) (Gil-Villegas, A., Galindo, A., Whitehead, P. J., Mills, S. J., Jackson, G., and Burgess, A. N., 1997,J. chem. Phys., 106, 4168). The SAFTVR approach is based on an accurate and compact representation of the free energy of chain molecules in terms of the contact value of the radial distribution function of the monomer reference system. This paper takes advantage of the SAFT-VR approach to focus on the nature of the expressions for mixtures of non-conformal molecules. A number of mixing rules are proposed, from the usual van der Waals one-fluid prescription to a complete description in terms of the pair distribution functions of the pair interactions that goes beyond the one-fluid level. As a first test of the adequacy of the theory for mixtures the SAFT-VR prediction is compared with Gibbs ensemble simulation data for the vapour-liquid and liquid-liquid equilibria of two prototype mixtures containing square-well molecules.