TY - JOUR
T1 - Molecular reaction modelling of the thermal pathways and kinetics of heavy hydrocarbon systems
AU - Neurock, Matthew
AU - Klein, Michael T.
N1 - Copyright:
Copyright 2004 Elsevier Science B.V., Amsterdam. All rights reserved.
PY - 1995/8
Y1 - 1995/8
N2 - 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.
AB - 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.
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M3 - Conference article
AN - SCOPUS:0029350603
SN - 0569-3799
VL - 40
SP - 700
EP - 704
JO - American Chemical Society, Division of Petroleum Chemistry, Preprints
JF - American Chemical Society, Division of Petroleum Chemistry, Preprints
IS - 4
T2 - Proceedings of the 210th National Meeting of the American Chemical Society
Y2 - 20 August 1995 through 25 August 1995
ER -