Describing the properties of chains of segments interacting via soft-core potentials of variable range with the SAFT-VR approach

被引:79
作者
Davies, LA
Gil-Villegas, A
Jackson, G [1 ]
机构
[1] Univ Sheffield, Dept Chem, Sheffield S3 7HF, S Yorkshire, England
[2] Univ Guanajuato, Inst Fis, Leon 37150, Mexico
基金
英国工程与自然科学研究理事会;
关键词
associating fluids; chain molecules; Lennard-Jones; SAFT;
D O I
10.1023/A:1022662116418
中图分类号
O414.1 [热力学];
学科分类号
摘要
We present a general development for the equation of state (EOS) of chain molecules composed of tangent spherical segments interacting with a soft repulsive potential and an attractive well. The method is based on a recent version of the statistical associating fluid theory for chain molecules with interaction potentials of variable range (SAFT-VR). In this communication we focus our attention on the properties of Lennard-Jones chains (LJC), using SAFT-VR and a sample recipe for the evaluation of the chain free energy that requires only a knowledge of the contact value of the cavity function of a Sutherland-6 system. We study the liquid-vapor coexistence properties for different values of the chain length. The results obtained are of similar accuracy to other EOS for LJC, but our approach is simpler and more general. We show that standard perturbation theories developed for simple liquids call also be used for chain molecules.
引用
收藏
页码:675 / 686
页数:12
相关论文
共 32 条
[1]   THERMODYNAMIC PERTURBATION-THEORY - LENNARD-JONES CHAINS [J].
BANASZAK, M ;
CHIEW, YC ;
OLENICK, R ;
RADOSZ, M .
JOURNAL OF CHEMICAL PHYSICS, 1994, 100 (05) :3803-3807
[2]   PERTURBATION THEORY AND EQUATION OF STATE FOR FLUIDS - SQUARE-WELL POTENTIAL [J].
BARKER, JA ;
HENDERSON, D .
JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (08) :2856-+
[3]   PERTURBATION THEORY AND EQUATION OF STATE FOR FLUIDS .2. A SUCCESSFUL THEORY OF LIQUIDS [J].
BARKER, JA ;
HENDERSO.D .
JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (11) :4714-&
[4]  
BARKER JA, 1975, REV MOD PHYS, V486, P587
[5]   EQUATION OF STATE FOR NONATTRACTING RIGID SPHERES [J].
CARNAHAN, NF ;
STARLING, KE .
JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (02) :635-&
[6]   PREDICTION OF THE THERMODYNAMIC PROPERTIES OF ASSOCIATING LENNARD-JONES FLUIDS - THEORY AND SIMULATION [J].
CHAPMAN, WG .
JOURNAL OF CHEMICAL PHYSICS, 1990, 93 (06) :4299-4304
[7]   SAFT - EQUATION-OF-STATE SOLUTION MODEL FOR ASSOCIATING FLUIDS [J].
CHAPMAN, WG ;
GUBBINS, KE ;
JACKSON, G ;
RADOSZ, M .
FLUID PHASE EQUILIBRIA, 1989, 52 :31-38
[8]   PHASE-EQUILIBRIA OF ASSOCIATING FLUIDS CHAIN MOLECULES WITH MULTIPLE BONDING SITES [J].
CHAPMAN, WG ;
JACKSON, G ;
GUBBINS, KE .
MOLECULAR PHYSICS, 1988, 65 (05) :1057-1079
[9]   Simulation and prediction of vapour-liquid equilibria for chain molecules [J].
Escobedo, FA ;
DePablo, JJ .
MOLECULAR PHYSICS, 1996, 87 (02) :347-366
[10]   THEORY AND SIMULATION FOR ASSOCIATING FLUIDS WITH 4 BONDING SITES [J].
GHONASGI, D ;
CHAPMAN, WG .
MOLECULAR PHYSICS, 1993, 79 (02) :291-311