Collaborative Research: Implementation of Tabu Search for the Design of Novel Molecules using Parallel Computers

University Of Kansas Center For Research Inc, Lawrence KS

Investigators

Abstract

Research: Product design methodology is a mechanism that permits the synthesis of new materials with specifically tailored properties. Two challenges in computational molecular design are (1) the ability to predict the physical and chemical properties of a given molecule and (2) the ability to solve the large optimization problem which arises from the search for the best molecule for a given application. Research in molecular characterization can predict many physical and chemical properties to a reasonable accuracy for common molecules. A missing technology is a set of parallel algorithms which can efficiently solve the large mixed-integer optimization problems using parallel computing hardware. This project focuses the application of tabu search, a stochastic technique for the solution of such optimization problems, to the molecular design of novel polymers. Tabu search uses a neighborhood search algorithm which is efficient at searching the entire solution space, thus enabling globally optimal solutions to be found within a reasonable time. These algorithms are amenable to parallelization since each member of a solution set can be updated independently. As part of this project, the PIs plan to develop a parallel implementation suitable for use on clusters of workstations. The work will focus on the development of improvements to handle the types of constraint that occur when predicting the physical properties of polymers, and the application of these improvements within a parallel implementation for use on clusters of multiprocessor workstations. Impact: -Tailor-made molecules have huge potential in the chemical process industries. -This Small Grant for exploratory research will permit two young PIs to venture into a totally new research area for them. -This collaborative project between an undergraduate institution, Rose-Hulman, and the University of Kansas, will provide opportunities to undergraduates to be involved in research otherwise not open to them.