TY - JOUR
T1 - Monte carlo simulation of complex reaction systems
T2 - molecular structure and reactivity in modelling heavy oils
AU - Neurock, Matthew
AU - Libanati, Cristian
AU - Nigam, Abhash
AU - Klein, Michael T.
PY - 1990
Y1 - 1990
N2 - The problem of asphaltene precipitation during their thermolysis in a hypothetical inert oil motivated development of a stochastic model of asphaltene structure, reactions, and product identification. This amounted to stochastic construction of 10,000 asphaltene molecules as a representation of those found in a real resid. The reactions of each molecule, deduced from related model compound reaction pathways and kinetics, provided the reaction of the asphaltene representation after Monte Carlo simulation. A regular solution theory based thermodynamic model assembled the 10,000+ product molecules into global solubility-based product fractions. The simulation data were in good agreement with laboratory data for an off-shore California crude-derived asphaltene.
AB - The problem of asphaltene precipitation during their thermolysis in a hypothetical inert oil motivated development of a stochastic model of asphaltene structure, reactions, and product identification. This amounted to stochastic construction of 10,000 asphaltene molecules as a representation of those found in a real resid. The reactions of each molecule, deduced from related model compound reaction pathways and kinetics, provided the reaction of the asphaltene representation after Monte Carlo simulation. A regular solution theory based thermodynamic model assembled the 10,000+ product molecules into global solubility-based product fractions. The simulation data were in good agreement with laboratory data for an off-shore California crude-derived asphaltene.
KW - Asphaltene Reactions
KW - Lumping
KW - Monte Carlo Simulation
KW - Stochastic Modelling
UR - https://www.scopus.com/pages/publications/0025595789
UR - https://www.scopus.com/inward/citedby.url?scp=0025595789&partnerID=8YFLogxK
U2 - 10.1016/0009-2509(90)80080-X
DO - 10.1016/0009-2509(90)80080-X
M3 - Article
AN - SCOPUS:0025595789
SN - 0009-2509
VL - 45
SP - 2083
EP - 2088
JO - Chemical Engineering Science
JF - Chemical Engineering Science
IS - 8
ER -