Computer-aided investigation of reaction path synthesis

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dc.contributor.advisorMotard, Rodolphe L.
dc.contributor.committeeMemberBailey, James E.
dc.contributor.committeeMemberDonaghey, Charles E.
dc.contributor.committeeMemberHowell, John Reid
dc.creatorAgnihotri, Rajani Bhushan
dc.date.accessioned2022-12-20T17:35:50Z
dc.date.available2022-12-20T17:35:50Z
dc.date.copyright1981-06
dc.date.issued1978
dc.description.abstractMany industrial researchers would like to have the capability of outlining the various alternative routes a process could take. The current project has attempted to fulfill this need. Future efforts should build on this for the system to evolve to its final desired capability of prescribing the exact conditions for specified processes. At the outset, we were drawn to the efforts by chemists to synthesize organic compounds using the computer. Chapters 1 and 2 describe such efforts, while our own system is described in Chapter 3. The choice of representation of molecules affects the types of manipulations that can be performed on them. Our representation was chosen to maximize such manipulations. Chapter 4 describes the algorithms necessary for the encoding and recognition of molecules while Chapter 5 deals with the manipulations themselves. Chapter 6 contains a detailed description of the system including the logic used in each subprogram. We conclude with Chapter 7 where we discuss the results and point to future refinements needed to augment the system. [...]
dc.description.departmentChemical and Biomolecular Engineering, Department of
dc.format.digitalOriginreformatted digital
dc.format.mimetypeapplication/pdf
dc.identifier.other4372537
dc.identifier.urihttps://hdl.handle.net/10657/13015
dc.language.isoen
dc.rightsThis item is protected by copyright but is made available here under a claim of fair use (17 U.S.C. Section 107) for non-profit research and educational purposes. Users of this work assume the responsibility for determining copyright status prior to reusing, publishing, or reproducing this item for purposes other than what is allowed by fair use or other copyright exemptions. Any reuse of this item in excess of fair use or other copyright exemptions requires express permission of the copyright holder.
dc.titleComputer-aided investigation of reaction path synthesis
dc.type.dcmiText
dc.type.genreThesis
dcterms.accessRightsThe full text of this item is not available at this time because it contains documents that are presumed to be under copyright and are accessible only to users who have an active CougarNet ID. This item will continue to be made available through interlibrary loan.
thesis.degree.collegeCullen College of Engineering
thesis.degree.departmentChemical Engineering, Department of
thesis.degree.disciplineChemical Engineering
thesis.degree.grantorUniversity of Houston
thesis.degree.levelDoctoral
thesis.degree.nameDoctor of Philosophy

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