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Title: Molecular design, process design and process synthesis of separation systems
Author: Gopinath, Smitha
ISNI:       0000 0004 7232 6587
Awarding Body: Imperial College London
Current Institution: Imperial College London
Date of Award: 2018
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The simultaneous solution of the optimal process variables and optimal processing materials for a separation system is considered in this work. The processing materials (or molecules) may include, amongst others, reaction medium solvents, catalysts and mass separating agents. In this thesis, the processing materials to be designed are restricted to pure component solvents that act as mass separating agents. The design of fluid-fluid separation systems at steady state is considered in this work. In the first part of the thesis, the process topology is fixed and the process variables are continuous whereas the molecular variables, used to describe the solvent, are discrete. The computer aided molecular and process design problem (CAMPD) is a challenging mixed integer nonlinear programming problem (MINLP). A deterministic optimization algorithm tailored to the CAMPD of separation systems is proposed. Novel tests are embedded within an iterative MINLP solution framework. The tests may eliminate infeasible regions of both the molecular and process domain. The algorithm is applied to a case study of separation of carbon dioxide and methane. In the second part of the thesis, the scenario where the process variables are both continuous and discrete is considered. Chemical process synthesis is the activity of determining the optimal process units and their connectivity in a process. Process synthesis is a highly combinatorial problem which is challenging, even with fixed material decisions. A formulation for process synthesis problems is presented which addresses numerical singularities that are encountered when a process unit is not selected. The computer aided molecular and process synthesis (CAMPS) problem is considered next where the degrees of freedom include material and process synthesis decisions. An algorithm for CAMPS is developed by extending the CAMPD algorithm. A CAMPS case study of separation of butanol and water is modelled using the process synthesis formulation developed in this thesis. The tests can eliminate infeasible portions of the molecular domain and both continuous and discrete process domains. Both the CAMPD and CAMPS algorithms proposed here avert evaluations of infeasible primal problems and enhance convergence to solutions of challenging design problems.
Supervisor: Jackson, George ; Galindo, Amparo ; Adjiman, Claire Sponsor: Imperial College London
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral