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论文类型：期刊论文

发表时间：2018-08-04

发表刊物：COMPUTERS & CHEMICAL ENGINEERING

收录刊物：SCIE

卷号：116

期号：,SI

页面范围：37-55

ISSN号：0098-1354

关键字：ProCAPD; Tailor-made surrogate blends; Solvents; Lubricants; Fuels; CAMD, CAM(b)D

摘要：In chemical product design, application of computer aided methods helps to design as well as improve products to reach the market faster by reducing time-consuming experiments at the early stages of design. That is, experiments are performed during the later stages as a verification or product refinement step. Computer-aided molecular and mixture-blend design methods are finding increasing use because of their potential to quickly generate and evaluate thousands of candidate products; to estimate a large number of the needed physico-chemical properties; and to select a small number of feasible product candidates for further verification and refinement by experiments. In this paper, an extended computer-aided framework and its implementation in a product design software tool is presented, highlighting the new features together with an overview on the current state of the art in computer-aided chemical product design. Results from case studies involving tailor-made blend design are presented to highlight the latest developments. (C) 2018 Elsevier Ltd. All rights reserved.