分子模拟评价萃取精馏萃取剂的新方法

摘要

萃取精馏是强化分离的有效方法，选用不同的萃取剂对萃取精馏过程的可行性和经济性有很大影响。探索性地使用分子模拟软件Material Studio 计算二元物系的混合能来作为萃取剂优劣的判据。以苯和环己烷为待分离物系，选择多种溶剂作为萃取剂，计算萃取剂分子与苯分子之间的混合能以及萃取剂分子与环己烷分子之间的混合能，并计算2个混合能的差值。以文献报导的选择性和以热力学NRTL方程计算无限稀释活度系数得到的选择性为标准来验证使用混合能差值评价萃取剂优劣的合理性。验证结果表明混合能差值基本随选择性的增加而增大，这一结论为进一步深入理论研究和新的萃取剂选择方法的开发打下了基础。

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	文彦通
	刘伯潭
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	张学岗
	唐忠利

关键词：分子模拟萃取精馏选择性溶剂二元混合物

Abstract：

Extractive distillation is an effective separation method in chemical engineering industry, and the selection of the extraction agents affect greatly the feasibility and economy of extractive distillation process. This paper is a heuristic research of applying the molecular simulation software, Material Studio(MS), to calculate the mixing energy of binary systems and using the mixing energy as the criteria for extractive agent selection. In this paper, a typical example of benzene and cyclohexane binary system was given for illustration and some certain solvents were chosen as candidate extraction agents. The mixing energy between the solvent molecular and benzene was given by MS calculation, so was the mixing energy between the same extraction solvent molecular and cyclohexane. Then, the gap of the two mixing energies was computed, and this gap was the final criteria for candidate solvents. The selectivity from reported literatures or calculated by the infinite dilution activity coefficients by NRTL model were used to validate the method. It is indicated that the gap of the two mixing energies increased via the increasing of selectivity, which lay a solid foundation for further research and new methods for choosing extraction agents.

Keywords： molecular simulation； extractive distillation； selectivity； solvent； binary mixture

Received 2016-01-12;

Fund:

国家科技支撑计划（2015BAC04B00）。

Corresponding Authors: 刘伯潭,E-mail:liubotan@tust.edu.cn. Email: liubotan@tust.edu.cn

About author: 文彦通(1989-),男,硕士研究生,现从事分子模拟的研究.

引用本文:

文彦通, 刘伯潭, 申言同, 张学岗, 唐忠利.分子模拟评价萃取精馏萃取剂的新方法[J]. 化学工业与工程, 2017,34(5): 77-82

Wen Yantong, Liu Botan, Shen Yantong, Zang Xuegang, Tang Zhongli.A New Evaluation Method of Extraction Agent in Extractive Distillation by Using Molecular Simulation[J]. Chemcial Industry and Engineering, 2017,34(5): 77-82

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