Practical 3D-connected atomistic kerogen models over a large maturity range
Abstract
Most of the existing atomistic kerogen models are made, by design, as assemblies of arbitrarily-sized macromolecules, which question their ability to capture some of the intrinsic properties of the materials, like their stiffness, or their ability to sustain porosity under pressure. In contrast to these "molecular" models, here we describe in detail the properties of a database of 26 kerogen models made by simulating the natural evolution of type I and type III organic matter, from immature states up to far in the metagenesis stage, and for which the properties of the carbon skeleton, including stiffness and porosity, emerge from the simulations, without any a priori assumptions. The chemistry of these models is corrected with a simple algorithm, removing all possible radical sites, cumulene and triple bonds, to make them usable for extensive simulations with a suitable molecular mechanics forcefield, or for electronic structure calculations, which is demonstrated by the calculation of infra-red spectra using density-functional tight binding molecular dynamics. The proposed forcefield is adapted for simulations of fluid adsorption or transport in a flexible kerogen framework, which accounts for any type of kerogen deformation, including for instance adsorptioninduced deformations. All the models, including the forcefield parameters, are freely available for download.
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BibTeX
@article{leyssale2026practical,
title = {{Practical 3D-connected atomistic kerogen models over a large maturity range}},
author = {Jean-Marc Leyssale and Kévin Potier and Raphaël Méreau and Philippe Aurel and Marc Cawkwell and Amaël Obliger},
journal = {Energy \& Fuels},
year = {2026},
month = jul,
doi = {10.1021/acs.energyfuels.6c02047},
url = {https://hal.science/hal-05786155v1},
note = {CC BY-NC-ND 4.0},
}
RIS
TY - JOUR
TI - Practical 3D-connected atomistic kerogen models over a large maturity range
AU - Jean-Marc Leyssale
AU - Kévin Potier
AU - Raphaël Méreau
AU - Philippe Aurel
AU - Marc Cawkwell
AU - Amaël Obliger
PY - 2026
DA - 2026/07/05
JO - Energy & Fuels
DO - 10.1021/acs.energyfuels.6c02047
UR - https://hal.science/hal-05786155v1
AB - Most of the existing atomistic kerogen models are made, by design, as assemblies of arbitrarily-sized macromolecules, which question their ability to capture some of the intrinsic properties of the materials, like their stiffness, or their ability to sustain porosity under pressure. In contrast to these "molecular" models, here we describe in detail the properties of a database of 26 kerogen models made by simulating the natural evolution of type I and type III organic matter, from immature states up to far in the metagenesis stage, and for which the properties of the carbon skeleton, including stiffness and porosity, emerge from the simulations, without any a priori assumptions. The chemistry of these models is corrected with a simple algorithm, removing all possible radical sites, cumulene and triple bonds, to make them usable for extensive simulations with a suitable molecular mechanics forcefield, or for electronic structure calculations, which is demonstrated by the calculation of infra-red spectra using density-functional tight binding molecular dynamics. The proposed forcefield is adapted for simulations of fluid adsorption or transport in a flexible kerogen framework, which accounts for any type of kerogen deformation, including for instance adsorptioninduced deformations. All the models, including the forcefield parameters, are freely available for download.
SN - 0887-0624
SN - 1520-5029
ER -