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From cellulose to kerogen: Molecular simulation of a geological process
Lea Atmani
, Christophe Bichara
, Roland J.M. Pellenq
, Henri Van Damme
,
Adri C.T. Van Duin
, Zamaan Raza
, Lionel A. Truflandier
, Amaël Obliger
, Paul G. Kralert
, Franz J. Ulm
, Jean Marc Leyssale
Mechanical Engineering
Institute of Energy and the Environment (IEE)
Materials Computation Center
Research output
:
Contribution to journal
›
Article
›
peer-review
48
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Scopus citations
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Keyphrases
Accelerated Simulation
25%
Aromatization
25%
Cellulose
100%
Cellulose Crystals
25%
Cellulose Production
25%
Confined Conditions
25%
Deep Underground
25%
Density Porosity
25%
Fluid Phase
50%
Geological Conditions
25%
Geological Processes
100%
Hydrocarbons
25%
Kerogen
100%
Low Temperature
25%
Maturation Pathway
25%
Methane
25%
Microporous Carbon
25%
Molecular Dynamics Method
25%
Molecular Simulation
100%
Natural Products
25%
No Man's Land
25%
Organic Matter
25%
Petrogenesis
25%
Petroleum
25%
Pyrolysis
25%
Reactive Molecular Dynamics
25%
Replica Exchange Molecular Dynamics
25%
Simulation Framework
25%
Solid Residue
25%
Structure Density
25%
Structure Stiffness
25%
Structure-texture
25%
Texture Density
25%
Type III Kerogen
50%
Engineering
Dynamic Method
50%
Fluid Phase
100%
Low-Temperature
50%
Methane
50%
Phase Composition
50%
Porosity
50%
Process Chemical
50%
Pyrolysis
50%
Solid Residue
50%
Chemistry
Cellulose
100%
Kerogen
100%
Methane
16%
Micro Porosity
33%
Molecular Dynamics
16%
Natural Product
16%
Phase Composition
16%
Porosity
16%
Pyrolysis
16%
Reactive Molecular Dynamics
16%
Earth and Planetary Sciences
Geological Process
100%
Kerogen
100%
Methane
16%
Organic Matter
16%
Petrogenesis
16%
Porosity
16%
Pyrolysis
16%
Replicas
16%
Material Science
Density
16%
Kerogen
100%
Molecular Simulation
100%
Phase Composition
16%
Chemical Engineering
Complex Chemical Processes
100%
Pyrolysis
100%