4149
Ind. Eng. Chem. Res. 1996,34,4149
SYMPOSIA Symposium on Computational Chemistry and Its Industrial Applications Phillip R. Westmoreland and Kenneth R. Cox 1994 Annual Meeting of the American Institute of Chemical Engineers, San Francisco, California, November 1994 These nine papers provide an insight into the state of applied computational chemistry. They come from a symposium composed of six invited papers, presented in plenary format by invited industrial speakers, and 23 contributed papers, presented in an accompanying poster session. “Computational chemistry” includes a diverse sweep of theories and techniques: (1)Group- and structure-based correlations (2) Molecular mechanics models of bonding (3) Molecular dynamics models of molecular motion (4)Semiempirical molecular-orbital methods t o obtain structures ( 5 ) Ab initio modeling of electronic structure by wave function and densityfunctional techniques (6) Quantum reaction theories for gas-phase dissociation, association, and isomerization reactions (7) Modeling of reacting systems with sets of elementary reactions
Computer display of molecules and transition states-visualization-is a key companion tool, and usage has spread in part due to the great advances in hardware and software. This symposium emphasized the chemical process industries, where these methods have only recently moved from promise to practice. Participants from academia, government laboratories, and industry-Air Products and Chemicals, Allied-Signal, Biosym Technologies Inc., CuraGen Corporation, Cytotherapeutics Inc., DOW,du Pont, Exxon, IBM, Phillips Petroleum, G. D. Searle, Shell, and Xerox-described how they are resolving pertinent questions about thermochemistry, kinetics, transport properties, and materials properties. Success stories are mostly recent, but the bridging between theoreticians and technology has not come overnight. In academic chemical engineering, molecular theory has long been of interest. One important step toward use of molecular modeling was an AIChE symposium on “Molecular Simulation” in 1985 organized by James Haile of Clemson University and Peter Monson of the University of Massachusetts. Such symposia have aided use by industry. At most companies, though, the most successful model has been to pair a computational chemist with a chemical engineer or chemist who is tuned to potential uses. Activity has then spread gradually as benefits are demonstrated. Finally, recognizing present limitations must be part of the story, too. This collection of tools is not a panacea, and spectacular graphics can disguise that. Accuracy and power are increasing, and yet these tools still yield predictions, which must stand the test of data. Nevertheless, they already have aided in developing new products and processes. These papers thus present accomplishments as well as the challenges to find new tools, new applications, and new insights. Kenneth R. Cox Shell Development Company Westhollow Research Center P.O. Box 1380 Houston, Texas 77251-1380
Phillip R. Westmoreland* Department of Chemical Engineering University of Massachusetts, Amherst 159 Goessmann Laboratory, Box 33110 Amherst, Massachusetts 01003-3110 IE950611D
0888-588519512634-4149$09.00/0 0 1995 American Chemical Society
