A Monte Carlo reaction methodology for simulating the kinetics of complex hydrocarbon mixtures is presented. In this approach, a large ensemble of molecular components representative of the feedstock is constructed. Each of these components is reacted concurrently based on a stochastic kinetic formalism. The result is the temporal following of molecular intermediates and products as well as the determination of molecular properties. This information is also fashioned into average global information such as solubility and boiling point lumped fractions which is then compared with experimental measurements.
|Number of pages
|American Chemical Society, Division of Petroleum Chemistry, Preprints
|Published - Aug 1995
|Proceedings of the 210th National Meeting of the American Chemical Society - Chicago, IL, USA
Duration: Aug 20 1995 → Aug 25 1995