Simultaneous process and molecular design/selection through property integration

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Title: Simultaneous process and molecular design/selection through property integration
Author: Qin, Xiaoyun
Abstract: The overall purpose of this work is to develop systematic methodology for the simultaneous design and selection of processes and molecules (materials ) . A propertybased approach is used to develop an interface between process and molecular design /selection . In particular , we focus on the problem of designing /selecting materials that are used in the context of a recycle /reuse system of process streams and for energy applications . Fresh and recycled resources (e .g . , process streams , biomass , solvents , etc . ) are integrated with the process to satisfy property -based constraints for the process units and to optimize the usage of the resources and the design of the process . For molecular design , property operators for mixing streams and group contribution methods (GCM ) are used to consistently represent process sources , sinks , and different functional groups on the same property -base . For material selection , property based criteria (e .g . , heat rate , high heating value , etc . ) are used to bridge the process with material . This consistent representation enables the definition of the optimization problem formulation for product design while taking into consideration the recycle /reuse of process streams . In particular , this dissertation addresses four integrated topics . First , a new graphical approach for material targeting and substitution is presented . This graphical approach offers initial solutions and valuable insights that can be effectively used for conceptual design and for initializing mathematical programming techniques . Second , a mathematical optimization approach is developed along with a decomposition -based global solution procedure for material targeting and substitution using property integration . Third , an implementation approach is developed to synthesize the details of a recycle /reuse process network design based on the targets identified through the graphical and /or the mathematical approaches . Finally , property integration techniques are extended to a broader scope which deals with the lifecycle analysis of biomass utilization for energy generation . A generic model is developed to optimize the types and quantities of the feedstocks used to optimize power generation with biomass -fossil fuel co -fed system . Important issues of biomass growth , harvesting , transportation , processing , and disposal are included . Property -based tracking and constraints are included in the analysis . Also , the issues associated with greenhouse gas (GHG ) emissions are incorporated in the analysis . Case studies are solved throughout the dissertation to demonstrate the applicability of the developed procedures .
URI: http : / /hdl .handle .net /1969 .1 /4918
Date: 2007-04-25

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Simultaneous process and molecular design/selection through property integration. Available electronically from http : / /hdl .handle .net /1969 .1 /4918 .

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