Computer aided molecular design (CAMD) is a powerful technique to design molecules or chemical mixtures that fulfil a set of desirable target properties as specified by users. Molecular physical and thermodynamic properties are selected as the target properties to ensure that the designed molecules can achieve the property functionalities. However, the aspects of safety and health are not strongly emphasised as design objectives in many CAMD problems. In order to ensure that the synthesised molecule does not cause much harm and health-related risks to the consumers, it is critical to integrate both safety and health aspects as design factors in the current CAMD approaches. The main focus of this research is to develop a novel chemical product design methodology that integrates the concept of inherent safety and occupational health aspects in a CAMD framework. The generated molecules that are optimised with respect to the target properties must be evaluated in terms of their safety and health performance. The assessment is conducted by safety and health-related parameters/sub-indexes that have significant adverse impact on both aspects. This proposed approach ensures that a product that possesses the desirable properties, and at the same time meets the safety and health criteria, is produced. The next focus of this research is to generate optimal molecules with the desired functionalities and favourable safety and health attributes in a single-stage CAMD framework. Besides target properties, the concept of inherent safety and health is also considered as design objective to ensure that the synthesised molecules are simultaneously optimised with regards to both criteria. Fuzzy optimisation approach is applied to optimise these two principal design criteria in this work. As molecular properties are utilised as the parameters to examine the safety and health features of the molecules, these properties are often estimated through property prediction models. This research also focuses on the management of uncertainty resulted from properties used in the sub-indexes. The quantification of uncertainty helps to revise the safety and health measurement so that it can better reflect the inherent hazard level of the molecules. The fourth focus of this research is to address the limitations present in the current method of molecular hazard quantification. The enhancement is carried out by adopting the ordered weighted averaging (OWA) operator method with the analytic hierarchy process (AHP) approach in the safety and health assessment. Two case studies on solvent design are considered to demonstrate the presented methodologies.
| Identifer | oai:union.ndltd.org:bl.uk/oai:ethos.bl.uk:757370 |
| Date | January 2018 |
| Creators | Ten, Joon Yoon |
| Publisher | University of Nottingham |
| Source Sets | Ethos UK |
| Detected Language | English |
| Type | Electronic Thesis or Dissertation |
| Source | http://eprints.nottingham.ac.uk/48711/ |
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