scholarly journals Understanding methane/carbon dioxide partitioning in clay nano- and meso-pores with constant reservoir composition molecular dynamics modeling

2019 ◽  
Vol 21 (13) ◽  
pp. 6917-6924 ◽  
Author(s):  
Narasimhan Loganathan ◽  
Geoffrey M. Bowers ◽  
Brice F. Ngouana Wakou ◽  
Andrey G. Kalinichev ◽  
R. James Kirkpatrick ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Molecular Dynamics ◽  
Clay Minerals ◽  
Md Simulations ◽  
Strong Preference ◽  
Dynamics Modeling ◽  
Molecular Dynamics Modeling ◽  
Methane Carbon

CRC-MD simulations show that nanopores in shales bounded by clay minerals have a strong preference for CO2 relative to CH4.

Molecular dynamics modeling of carbon dioxide, water and natural organic matter in Na-hectorite

2015 ◽  
Vol 17 (36) ◽  
pp. 23356-23367 ◽  
Author(s):  
A. Ozgur Yazaydin ◽  
Geoffrey M. Bowers ◽  
R. James Kirkpatrick
Keyword(s):  
Carbon Dioxide ◽  
Molecular Dynamics ◽  
Organic Matter ◽  
Natural Organic Matter ◽  
Organic Molecules ◽  
Dynamics Modeling ◽  
Scale Interactions ◽  
Molecular Dynamics Modeling ◽  
Molecular Scale ◽  
Insight Into

Molecular dynamics modeling of systems containing a Na-exchanged hectorite and model natural organic matter molecules along with pure H2O, pure CO2, or a mixture of H2O and CO2 provides significant new insight into the molecular scale interactions among silicate surfaces, dissolved cations and organic molecules, H2O and CO2.

Molecular Dynamics Modeling of Clay Minerals. 1. Gibbsite, Kaolinite, Pyrophyllite, and Beidellite

1997 ◽  
Vol 101 (9) ◽  
pp. 1579-1587 ◽  
Author(s):  
Brian J. Teppen ◽  
Kjeld Rasmussen ◽  
Paul M. Bertsch ◽  
David M. Miller ◽  
Lothar Schäfer
Keyword(s):  
Molecular Dynamics ◽  
Clay Minerals ◽  
Dynamics Modeling ◽  
Molecular Dynamics Modeling

scholarly journals Unveiling Carbon Dioxide and Ethanol Diffusion in Carbonated Water-Ethanol Mixtures by Molecular Dynamics Simulations

Molecules ◽  
2021 ◽  
Vol 26 (6) ◽  
pp. 1711
Author(s):  
Mohamed Ahmed Khaireh ◽  
Marie Angot ◽  
Clara Cilindre ◽  
Gérard Liger-Belair ◽  
David A. Bonhommeau
Keyword(s):  
Carbon Dioxide ◽  
Molecular Dynamics ◽  
Diffusion Coefficients ◽  
Hydrodynamic Radius ◽  
Md Simulations ◽  
Molecular Models ◽  
Experimental Values ◽  
Carbon Dioxide Co2 ◽  
Dynamics Simulations ◽  
Apparent Disagreement

The diffusion of carbon dioxide (CO2) and ethanol (EtOH) is a fundamental transport process behind the formation and growth of CO2 bubbles in sparkling beverages and the release of organoleptic compounds at the liquid free surface. In the present study, CO2 and EtOH diffusion coefficients are computed from molecular dynamics (MD) simulations and compared with experimental values derived from the Stokes-Einstein (SE) relation on the basis of viscometry experiments and hydrodynamic radii deduced from former nuclear magnetic resonance (NMR) measurements. These diffusion coefficients steadily increase with temperature and decrease as the concentration of ethanol rises. The agreement between theory and experiment is suitable for CO2. Theoretical EtOH diffusion coefficients tend to overestimate slightly experimental values, although the agreement can be improved by changing the hydrodynamic radius used to evaluate experimental diffusion coefficients. This apparent disagreement should not rely on limitations of the MD simulations nor on the approximations made to evaluate theoretical diffusion coefficients. Improvement of the molecular models, as well as additional NMR measurements on sparkling beverages at several temperatures and ethanol concentrations, would help solve this issue.

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