A Combinatorial Approach for Generating Environmentally Benign Solvents and Separation Agents

机译：生成环境友好型溶剂和分离剂的组合方法

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A novel method based on the mixed-integer non-linear programming algorithm proposed herein resorts to complex multivariate methods. It estimates the mixture's properties by non-linear functions of atomic fragments and predicts the possible molecular structures of the desired solvents or separation agents. The algorithm systematically generates the collections of functional groups that can constitute structurally feasible molecules or compounds satisfying the constraints on the given properties. The applicability and efficacy of the method are demonstrated by designing selective agents for sustainable separation processes.

机译：本文提出的基于混合整数非线性规划算法的新方法诉诸于复杂的多元方法。它通过原子碎片的非线性函数估算混合物的性质，并预测所需溶剂或分离剂的可能分子结构。该算法系统地生成官能团的集合，这些官能团可以构成满足给定特性约束的结构上可行的分子或化合物。通过设计用于可持续分离过程的选择剂，证明了该方法的适用性和有效性。

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来源
《Italian Conference on Chemical and Process Engineering(ICheaP-6) vol.2; 20030608-11; Pisa(IT)》|2003年|P.871-876|共6页
会议地点 Pisa(IT)
作者
B. Holenda; A. Dallos; A.B. Nagy; F. Friedler; L.T. Fan;
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作者单位

Department of Computer Science, University of Veszprem, Veszprem, Egyetem u. 10, Hungary H-8200;

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原文格式 PDF
正文语种 eng
中图分类基本有机化学工业;
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A Combinatorial Approach for Generating Environmentally Benign Solvents and Separation Agents

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