Application of molecular modeling to the vapor-liquid equilibrium of alkyl esters (biodiesel) and alcohols systems

被引：28

作者：

Corazza, Marcos L. ^{[2
]}

Fouad, Wael A. ^{[1
]}

Chapman, Walter G. ^{[1
]}

机构：

[1] Rice Univ, Dept Chem & Biomol Engn, Houston, TX 77005 USA

[2] Univ Fed Parana, Dept Chem Engn, BR-81531990 Curitiba, Parana, Brazil

来源：

FUEL | 2015年 / 161卷

关键词：

PC-SAFT; Biodiesel; Alcohols; VLE; Thermodynamic modeling; PERTURBED-CHAIN SAFT; EQUATION-OF-STATE; DIRECTIONAL ATTRACTIVE FORCES; FATTY-ACID METHYL; NEAR-CRITICAL TEMPERATURE; ASSOCIATING FLUID THEORY; PHASE-EQUILIBRIA; THERMOPHYSICAL PROPERTIES; ETHYL PALMITATE; BINARY-SYSTEM;

D O I：

10.1016/j.fuel.2015.08.003

中图分类号：

TE [石油、天然气工业]; TK [能源与动力工程];

学科分类号：

0807 ; 0820 ;

摘要：

This work is focused on the thermodynamic modeling of systems related to biodiesel processing using the Perturbed Chain form of the Statistical Associating Fluid Theory (PC-SAFT). Different binary ester + ester and methanol or ethanol + ester systems were investigated. The PC-SAFT equation of state was able to predict the vapor-liquid equilibrium and solid-liquid equilibrium of different esters + esters binary systems. Furthermore, using a transferable cross-association parameters approach, the phase behavior of alcohols + alkyl esters of biodiesel was successfully predicted for a wide range of pressure and temperature conditions. Polar interactions seem to play a minor role in determining the phase behavior of mixtures considered in this work. (C) 2015 Elsevier Ltd. All rights reserved.

引用

页码：34 / 42

页数：9

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