A molecular design methodology by the simultaneous optimisation of performance, safety and health aspects

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• 作者：Joon Yoon Ten^a ; Mimi Haryani Hassim^b ; Denny Kok Sum Ng^a ; Nishanth Gopalakrishnan Chemmangattuvalappil^a ; ^{Nishanth.C@nottingham.edu.my}
• 关键词：AHP ; Analytic hierarchy process ; CAMD ; Computer-aided molecular design ; Fp ; Flash point ; GCM ; Group contribution method ; Hv ; Heat of vaporisation ; IAH ; Penalty for acute health hazard ; IEL ; Penalty for exposure limit ; IEX ; Penalty for explosiveness ; IFL ; Penalty for flammability ; IMS ; Penalty for material phase ; IOHI ; Inherent Occupational Health Index ; ISHI ; Total penalty score of molecule ; ISHI ; w ; Total weighted penalty score of molecule ; ISI ; Inherent Safety Index ; IV ; Penalty for volatility
• 刊名：Chemical Engineering Science
• 出版年：2017
• 出版时间：23 February 2017
• 年：2017
• 卷：159
• 期：Complete
• 页码：140-153
• 全文大小：786 K
• 卷排序：159

文摘

CAMD techniques are applied to design molecules with optimum functionality. Inherent safety and occupational health are integrated into CAMD framework. Disjunctive programming is employed to translate molecular properties into indexes. Fuzzy optimisation is utilised to synthesis molecules with multiple design criteria. Case study on the design of amine-based solvent for gas sweetening process.