Accession Number : ADA298953
Title : The Development of Computational Methods of Adhesion and Adhesive Science and Technology.
Descriptive Note : Final rept.,
Corporate Author : WASHINGTON STATE UNIV PULLMAN DEPT OF MECHANICAL AND MATERIALS ENGINEERING
Personal Author(s) : Johns, William E.
PDF Url : ADA298953
Report Date : 08 JUL 1992
Pagination or Media Count : 13
Abstract : The development of computational methods for describing the adhesive process was explored. Serious problems currently face the adhesive technologist in that some of the best models for understanding adhesion, i.e. Lewis acid/base neutralization reactions, are based on empirical methods. It was thought that computational methods may show a way for addressing this and provide a first principle basis for understanding adhesion. Current limitations in software, and computer hardware do not yet provide for using computers as a common tool for understanding the adhesive process. HOMO and LUMO values are thought to be directly identified with Lewis acid/base reaction pairs. These values derived using both ab initio and semi-empirical methods for a variety of molecules and docked pairs of molecules yield a unreasonably wide ranges of values and thus, are of very limited value. Further work in our understanding of quantum physics and software to deal with large arrays of atoms in a rigorous manner will be needed before computational methods can directly speak to the problems of adhesion science. (AN)
Descriptors : *MATHEMATICAL MODELS, *MOLECULE MOLECULE INTERACTIONS, *ADHESIVES, SOFTWARE ENGINEERING, COMPUTATIONS, QUANTUM CHEMISTRY, ACID BASE EQUILIBRIUM, QUANTUM THEORY, COMPUTER PROGRAMMING, ADHESION, NEUTRALIZATION, METHANOLS, SOLVENTS, NUMERICAL METHODS AND PROCEDURES, OXIDATION REDUCTION REACTIONS, ADHESIVE BONDING, MOLECULAR ENERGY LEVELS, MOLECULAR ORBITALS.
Subject Categories : Adhesives, Seals and Binders
Atomic and Molecular Physics and Spectroscopy
Distribution Statement : APPROVED FOR PUBLIC RELEASE