Simulation of Vapor−Liquid Equilibria for Alkane Mixtures
Simulation of Vapor−Liquid Equilibria for Alkane Mixtures
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DOI：
10.1021/ie980021q
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发表时间：
1998-06
影响因子：
4.2
通讯作者：
Shyamal K. Nath;F. Escobedo;A. Pablo;Issarin Patramai
中科院分区：
文献类型：
--
作者：
Shyamal K. Nath;F. Escobedo;A. Pablo;Issarin Patramai
用一个新提出的联合原子力场来预测长、短烷烃二元混合物在宽温度和压力范围内的相行为。考虑到组分的化学相似性，没有引入可调节的二元参数。总体上与实验结果吻合较好。两个常用的状态方程也被用来描述实验共存曲线。在没有二元数据的情况下，发现分子模拟提供了一种相当可靠的方法来估计本工作中研究的高度不对称的短链烷烃和长链烷烃混合物的热力学性质。
A newly proposed united-atom force field is used to predict the phase behavior of binary mixtures of long and short alkanes over wide ranges of temperature and pressure. Given the chemical similarity of the components, no adjustable binary parameters are introduced. In general, agreement with experiment is satisfactory. Two commonly used equations of state are also used to describe experimental coexistence curves. In the absence of binary data, it is found that molecular simulations provide a fairly reliable means of estimating thermodynamic properties for the highly asymmetric mixtures of short and long alkanes studied in this work.