A new computational method for molecular design of a liquid–liquid extractant and related phase equilibrium based on group contribution,Molecular Systems Design & Engineering

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A new computational method for molecular design of a liquid–liquid extractant and related phase equilibrium based on group contribution
Molecular Systems Design & Engineering ( IF 3.2 ) Pub Date : 2020-09-18 , DOI: 10.1039/d0me00108b
Yingying Guo _{1,

2,

3,

4} , Hong Zeng _{1,

2,

3,

4} , Hang Song _{1,

2,

3,

4} , Shun Yao _{1,

2,

3,

4}

Affiliation

A new selection method is developed for group contribution combined with molecular design for an extractant in liquid–liquid extraction. Based on the definition of extractant selectivity, the UNIversal Functional Activity Coefficient-group contribution method was first used for model building to preselect functional groups. Then, the molecular structures of extraction solvents were designed and determined according to the basic principle of group combination. Finally, the selectivity and distribution coefficients of candidate designed molecules were calculated to screen out the ideal extractant. For verification, it was applied to simulate potential extraction solvents for three typical biphasic systems and calculate related phase equilibrium data for all the components. Calculated results and experimental verification for the screened extraction agent proved that it was a good computational strategy for practical application in classical water–organic solvent equilibrium systems together with liquid–liquid separation compared with conventional ways.

中文翻译：

基于基团贡献的液-液萃取剂分子设计及相关相平衡的新计算方法

针对液-液萃取中萃取剂的分子贡献，结合分子设计开发了一种新的选择方法。基于萃取剂选择性的定义，首先使用通用功能活性系数-基团贡献法进行模型构建，以预先选择功能基团。然后，根据基团结合的基本原理设计并确定了萃取溶剂的分子结构。最后，计算了候选设计分子的选择性和分布系数，以筛选出理想的萃取剂。为了进行验证，将其应用于模拟三个典型双相系统的潜在萃取溶剂，并计算所有组分的相关相平衡数据。

更新日期：2020-10-08

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