The Fabrication of Kerogen: Molecular Simulations of a Geological Process

Includes a Live Event on 03/03/2021 at 11:00 AM (EST)

The process by which organic matter decomposes deep underground to form petroleum and its underlying kerogen matrix has so far remained a no man’s land to theoreticians, largely because of the geological (Millions of years) timescale associated with the process. Using reactive molecular dynamics and an accelerated simulation framework, the replica exchange molecular dynamics method, we simulate the full transformation of polymers such as cellulose and lignin into kerogen and its associated fluid phase under prevailing geological conditions. We observe in sequence the fragmentation of the cellulose and lignin molecular crystals and production of water, CO , CO2…, the development of an unsaturated aliphatic macromolecular phase and its aromatization. The composition of the solid residue along the maturation pathway follows what is observed for natural kerogen and for artificially matured samples under confined conditions. After expulsion of the fluid phase, the obtained microporous kerogen possesses the structure, texture, density, porosity and stiffness observed for mature type III kerogen and a microporous carbon obtained by saccharose pyrolysis at low temperature. As expected for this variety of precursor, the main resulting hydrocarbon is methane. The present work thus demonstrates that molecular simulations can now be used to quantitatively assess, such complex chemical processes as petrogenesis in fossil reservoirs and, more generally, the possible conversion of any natural product into bio-sourced materials and/or fuel.

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Dr. Roland Pellenq

Director of Research, CNRS

Dr. Roland Pellenq is Director of Research at CNRS, the French Government Agency for Scientific Research at the EPiDaPo George Washington / CNRS joint laboratory and a Visiting Professor in the department of Physics at Georgetown University in Washington DC. Pellenq is a computational materials scientist with a strong interest in the physics and mechanics of micro- and nanoporous materials and confined fluids. After a Master in Plasma Physics from Aix-Marseille University (France), he obtained a PhD in Chemical Physics from Imperial College London in 1994 and received his Habilitation degree in Physics from the University of Orléans (France) in 2000. Pellenq's research is dedicated to the development of bottom-up simulation approaches (starting at an atomistic level of description) for a large variety of critical problems in energy and environment, ranging from hydrogen and CH4 storage, CO2 sequestration, shale gas to fundamentals of cement and concrete research and more recently on Urban Physics. He is the author or co-author of 230+ papers published in major peer reviewed scientific journals. He was the founder and head of the MIT-CNRS joint laboratory "Multi-Scale Material Science for Energy and Environment" located on the MIT campus (2012-2020) together with Prof. F. Ulm (MIT. Cambridge, US). He now leads a research effort in France, in Europe and in the US on Urban Physics linking city texture as seen through the prism of Statistical Physics and applied to environmental, public health and climate challenges named COMPLEX-Cities that is associated to the international CNRS Research network USERS (Urban Sciences and Engineering for Resilience and Sustainability) also led by Pellenq together with Prof. E. Del Gado (Georgetown U., Washington US). Since November 2020, he serves as Associate Vice-President for International relations in charge of US and Canada for Paris-Sciences&lettres University (Paris, France).

Pellenq received a number of research awards that include the  Prix Special du Jury, Trophées de l’Innovation from Aix-Marseille University in 2019, the Research Medal of the European Geomechanics association ALERT in 2018; the Young Researcher Award at the French Festival des Sciences et des Technologies in 2003 and the Young Researcher Award of the Division de Physique-Chimie of the Société Française de Physique in 2002.

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03/03/2021 at 11:00 AM (EST)   |  90 minutes
03/03/2021 at 11:00 AM (EST)   |  90 minutes
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0.15 CEU/1.5 PDH credits  |  Certificate available
0.15 CEU/1.5 PDH credits  |  Certificate available