Computational Chemistry
in Chemical Engineering:
An AIChE Discussion Group


Academic research groups
On-line courses and texts
Commercial and free software
Other useful sites
Journals, technical reports, and review articles
1996 Discussion Group meeting report and attendees

"Computational Chemistry and Its Industrial Applications," 1996 AIChE meeting
1995 AIChE meeting report

Contacts for information:
Ken Cox (Ohio State University, coxk@kcgl1.eng.ohio-state.edu)
Phil Westmoreland (University of Massachusetts Amherst, westm@ecs.umass.edu)


Many companies have on-going efforts that use computational chemistry to accelerate development of new specialty materials and to obtain needed thermochemistry and kinetics. By "computational chemistry," we include:
used to obtain transport, thermochemical, kinetic, and mechanical properties. Examples of 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.

Success or the lack of success has depended on technical and institutional features, such as:

Beginning in 1992, an informal discussion group on these topics has met at the AIChE Annual Meeting. While the focus is on industry, participants from academia and government are included. The rationale for meeting is our belief that significant progress can be made by sharing approaches and successes. We have reports on the Discussion Group meetings for 1996 and 1995.

At the November 1996 AIChE Annual Meeting in Chicago, we also held a mini-symposium on this topic, as was held at the 1994 San Francisco meeting. A plenary session featured five invited industrial speakers, and a poster/demo session offered contributions from industry, academia, and government. A full listing of molecular and materials modeling sessions at the 1996 AIChE Annual Meeting included:


Go to AIChE's home page.
Last update: May 27, 1997.
Contact westm@ecs.umass.edu for corrections or inquiries.