Computational Physics in Industry
Berend Smit · Europhysics news · 1996
In an industrial context one rarely has the possibility to select the simplest systems for molecular simulations.Aims are set by business objectives rather than scientific convenience, and the imposed boundary conditions may require special attention.Increasing computer power may of course allow one in some cases to apply well-established and reliable fundamental methods to more complex systems.For some problems, however, the increase in computer time is prohibitively large so novel algorithms must be developed.It will be shown that a new Monte Carlo technique allows the simulation of systems of industrial interest that were considered impossible to study by molecular tech niques.This development is illustrated by two examples: the adsorption of alkanes in zeolites and the phase behaviour of longchain alkanes.