Applying Molecular Simulation and Computational
Chemistry
Topical Conference Co-Sponsors:
AIChE Groups/Areas 1a, 1d, 2e, 4, 8a, 8e, 9, 10a, 16e, 20, and the Research and New Technology Committee;
American Chemical Society (Industrial and Engineering Chemistry Division and Physical Chemistry Division);
American Physical Society (Division of Condensed Matter Physics); and
Materials Research Society
Conference co-chairs:
Kenneth R. Cox (Ohio State University)
Peter T. Cummings (University of Tennessee and Oak Ridge National Laboratory); and
Phillip R. Westmoreland (University of Massachusetts Amherst)
Author instructions (Record of Presentation) | Short course | Sessions | More about this field...

Background   Molecular modeling has reached a level of sophistication and accuracy that makes it an increasingly essential and highly useful tool for chemical engineers. At the same time, the methods, capabilities, and limitations are often not yet well known across our profession. This AIChE topical conference, held as part of the 1998 AIChE Annual Meeting, was created to advance the field and to educate potential users in industry and academia, focussing on applications and new developments through a short course, plenary sessions, contributed papers, and interactive posters. It is intended to serve the expert user, those who need to understand possible uses and results, and those who simply want to learn about the area.

Animation
Phospholipid Monolayer
in Contact with Water:
Molecular Dynamics
Simulation
"Molecular Simulation" is commonly used to mean the use of force-field physics or interaction potentials to simulate behaviors of individual molecules or ensembles of molecules. Numerical outgrowths of classical and statistical mechanics, the methods include molecular mechanics, molecular dynamics, and Monte Carlo-based simulation techniques.

"Computational Chemistry" can include the area of molecular simulations, but more often it refers to using quantum mechanics to model molecular structure and energetics ("computational quantum chemistry"). Techniques include semi-empirical molecular orbital theory, ab initio wavefunction and density functional theories, and quantum reaction theories. Applied in tandem with statistical mechanics, these methods yield many measurable physical and chemical properties.

These tools are finding use in many subdisciplines of the field, such as design, fluid mechanics, equilibrium and nonequilibrium thermodynamics, kinetics, biochemical engineering, inorganic and organic materials engineering, and environmental engineering. Exploiting these methods has become more feasible than ever before, predicting and correlating transport, thermochemical, kinetic, and mechanical properties. Some current applications are development of adhesives and coatings, adsorbents, enzymes for detergents, halon replacements, homogeneous and heterogeneous catalysts, pharmaceutical drugs, stabilized emulsions, and structured polymers. For example, adsorption of acetate on a cluster of Pd is modeled (at right) Surface using electronic density functional theory.

The opening plenary sessions will emphasize case studies as aids to learning how these methods can be used most effectively. Successes (and failures!) have had both technical and institutional features: