Computer-aided molecular design: An introduction and review of tools, applications, and solution techniques

被引：153

作者：

Austin, Nick D. ^{[1
]}

Sahinidis, Nikolaos V. ^{[1
]}

Trahan, Daniel W. ^{[2
]}

机构：

[1] Carnegie Mellon Univ, Pittsburgh, PA 15213 USA

[2] Dow Chem Co USA, Freeport, TX USA

来源：

CHEMICAL ENGINEERING RESEARCH & DESIGN | 2016年 / 116卷

关键词：

Computer-aided mixture design; Computer-aided molecular design; Integrated product and process design; Group contribution; Topological indices; Signature descriptors; PURE-COMPONENT PROPERTIES; NONELECTROLYTE ORGANIC-COMPOUNDS; GROUP-CONTRIBUTION PREDICTION; ACTIVITY-RELATIONSHIP MODELS; SOLVENT DESIGN; INTEGRATED SOLVENT; TOPOLOGICAL INDEXES; MIXTURE DESIGN; CRITICAL-TEMPERATURE; AQUEOUS SOLUBILITY;

D O I：

10.1016/j.cherd.2016.10.014

中图分类号：

TQ [化学工业];

学科分类号：

0817 ;

摘要：

This article provides an introduction to and review of the field of computer-aided molecular design (CAMD). It is intended to be approachable for the absolute beginner as well as useful to the seasoned CAMD practitioner. We begin by discussing various quantitative structure-property relationships (QSPRs) which have been demonstrated to work well with CAMD problems. The methods discussed in this article are (1) group contribution methods, (2) topological indices, and (3) signature descriptors. Next, we present general optimization formulations for various forms of the CAMD problem. Common design constraints are discussed and structural feasibility constraints are provided for the three types of QSPRs addressed. We then detail useful techniques for approaching CAMD optimization problems, including decomposition methods, heuristic approaches, and mathematical programming strategies. Finally, we discuss many applications that have been addressed using CAMD. (C) 2016 Institution of Chemical Engineers. Published by Elsevier B.V. All rights reserved.

引用

页码：2 / 26

页数：25

共 173 条

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