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

摘要: Computer aided molecular design (CAMD) techniques have been implemented to molecules or mixtures that satisfy a set of desirable target properties as specified by the customers. Molecular physical and thermodynamic are often selected during stage. However, incorporation safety health aspects into CAMD is not strongly emphasised in many problems. Because this, chemical substances available market may lead adverse impacts following prolonged repeated exposure. Therefore, integration criteria existing methods paramount importance. This ensure synthesised product does bring harm health-related hazards consumers. In this work, novel methodology has developed integrate both aspects, well physicochemical single-stage framework. The assessment parameters based on significant impact aspects. Each property introduced with an index value depending degree potential hazards. Disjunctive programming algorithm employed assist allocating scores their values. Fuzzy optimisation applied optimise two principal work: its performance. A case study solvent for gas sweetening process carried out determine optimal molecule reasonably low level, at same time, achieves properties.