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https://hdl.handle.net/2142/82924
Description
Title
Search and Optimization of Supramolecular Systems
Author(s)
Keser, Milan
Issue Date
1999
Doctoral Committee Chair(s)
Stupp, Samuel I.
Department of Study
Materials Science and Engineering
Discipline
Materials Science and Engineering
Degree Granting Institution
University of Illinois at Urbana-Champaign
Degree Name
Ph.D.
Degree Level
Dissertation
Keyword(s)
Chemistry, Physical
Language
eng
Abstract
Computer simulations are presented which address four key topics in materials design. First, a genetic algorithm is described that is able to find the global free energy minimum conformation of tricosane. Results from the application of the GA to other molecules suggest that it can reliably find very good or globally optimal conformations for molecules having less than thirty rotatable bonds. When applied to larger molecules, the GA can still find good conformations. Second, several programs are presented that were designed to evaluate various modes of the packing of several molecules into a cluster. The first program is a useful means of evaluating how well a given molecule can pack in one specific mode of assembly, while the second one can search to find the energy of a group of molecules in their preferred arrangement. Presented third is a simulation of the reactions used to covalently stitch molecular aggregates into shape-persistent macromolecules referred to as molecular object polymers. This simulation can give a useful indication of how successful a proposed system might be, or in assessing the degree of reaction in known systems required to account for experimental observations. Finally, the development of a genetic algorithm for the automated design of molecules is described, and preliminary application of the algorithm toward the problem of designing molecules for self assembly is discussed.
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