Chemical & Engineering News
October 6, 1997
Copyright © 1997 by the American Chemical Society

Ab initio to engineering via the web

A cooperative project involving computer manufacturer Silicon Graphics, Mountain View, Calif., and chemical manufacturer BASF, Ludwigshafen, Germany, is a notable example of how web technology can tie computational chemistry applications to users who are not computational chemists through a company's intranet. The project: Provide process engineers with thermodynamics data for use in their chemical process design work.

An engineer has only to click on a Netscape browser web page and furnish a 3-D geometry estimate for the molecules in a reaction. The system calculates reaction thermodynamics data for the ideal gas phase-for example, enthalpy, entropy, or Gibbs free energy- by calculating total quantum chemical energies. The application has a limitation in that it isn't feasible for large molecules of more than 100 atoms or for very flexible molecules.

BASF computational chemist Stefan Brode initiated the project and worked with scientists at Silicon Graphics' European Chemistry Technology Center, Basel, to design the application, called CrunchServer. The web page serves as a front end to the quantum chemical program Turbomol, a program written by chemistry professor Reinhart Ahlrichs at the University of Karlsruhe in Germany. A version of it is offered by Molecular Simulations Inc., San Diego. Brode, a former student of Ahlrichs', explains that the BASF application uses a specially tailored program to treat large molecules efficiently.

End users not accustomed to the technology still hold back, Brode notes, but those with a bit of knowledge in molecular modeling like it and use it. CrunchServer, he adds, enables them to do their work faster and more safely.

John Carpenter, manager of chemistry applications at Cray Research, Silicon Graphics' supercomputing subsidiary, points out that although chemical companies routinely use computers to compute physical properties for process engineers, web technology makes applicable computations available to a wider audience. He expects that an operation like that at BASF will cause the amount of simulation that needs to be done to increase. "There's going to now be tens or twenties of process engineers clicking away doing ab initio calculations, in essence without knowing it," he says.