Search and Optimization of Supramolecular Systems

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.

Name thesis:degree_name

Ph.D.

Level thesis:degree_level

Dissertation

Discipline thesis:degree_discipline

Materials Science and Engineering

Grantor

University of Illinois at Urbana-Champaign

Year dc:date

2015

Author dc:creator

• Keser, Milan

Contributors dc:contributor

• Stupp, Samuel I.

• Chemistry, Physical

Language dc:language

eng

Identifier

(MiAaPQ)AAI9953063

OAI identifier oai:identifier

oai:www.ideals.illinois.edu:2142/82924