François Lorant

TL;DR: In this paper, a force field for large-scale reactive chemical systems (1000s of atoms) is proposed. But the force field does not have Coulomb and Morse potentials to describe nonbond interactions between all atoms.

TL;DR: In this paper, the authors present a new kinetic model for the generation of hydrocarbon gas, linking isotopic fractionation and molecular compositions, and show that the evolution trends observed in such a diagram obey a logic depending on both the maturity and the expulsion rate of hydrocarbons.

TL;DR: In this paper, reactive dynamics simulations of a macro-model of Morwell Brown coal using the ReaxFF reactive force field have been performed and it has been shown that these reactive MD simulations successfully reproduce thermal decomposition processes of defunctionalization, depolymerization and rearrangement of the residual structure observed in various experimental studies.

TL;DR: In this paper, the authors follow the generation of NSO compounds during the artificial maturation of an immature Type II kerogen and a Type III lignite in order to determine the different sources of the petroleum potential during primary cracking.

TL;DR: In this article, a tentative global kinetic model for the total C 14+ oil was elaborated which well simulated laboratory experiments for both global conversions and yields of generated products, which was used for extrapolating laboratory results to natural reservoirs assuming a geothermal heating rate of 2 ǫC/Ma, predicted oil thermal behavior is not in contradiction with observed field data.