Comparison between three predictive methods for the calculation of polymer solubility parameters

被引：22

作者：

Diaz, Ismael ^{[2
]}

Diez, Eduardo ^{[1
]}

Camacho, Javier ^{[1
]}

Leon, Salvador ^{[2
]}

Ovejero, Gabriel ^{[1
]}

机构：

[1] Univ Complutense Madrid, Grp Catalisis & Proc Separac CyPS, Dept Ingn Quim, Fac Quim C, E-28040 Madrid, Spain

[2] Univ Politecn Madrid, Dept Ingn Quim Ind & Medio Ambiente, Escuela Tecn Super Ingenieros Ind, E-28006 Madrid, Spain

来源：

FLUID PHASE EQUILIBRIA | 2013年 / 337卷

关键词：

Molecular dynamics; COSMO-SAC; Group contribution; Polymer; Bisphenol-A polycarbonate; Ethylene-co-vinyl acetate; Polyvinyl alcohol; INVERSE GAS-CHROMATOGRAPHY; FORCE-FIELD; MOLECULAR-DYNAMICS; SOLVATION MODEL; COSMO; SOLVENTS; EQUILIBRIUM; SIMULATIONS; LIQUIDS; ENERGY;

D O I：

10.1016/j.fluid.2012.09.028

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

Solubility parameters (SP) of three polymers have been estimated and compared with both experimental values. The methods employed for the estimation are: traditional group contribution procedures (Fedors and van Krevelen), molecular dynamics simulation to calculate cohesive energy density and extension of the COSMO-SAC thermodynamic model to polymer mixtures. The aim of the paper is accurately predicted polymer solubility parameters showing differences between methods. Selected polymers have been polyvinyl alcohol (PVA), ethylene-co-vinyl acetate (EVA) and bisphenol-A polycarbonate (PC). (C) 2012 Elsevier B.V. All rights reserved.

引用

页码：6 / 10

页数：5

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[2]

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