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.

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.

Integrated Molecular and Microscopic Scale Insight into Morphology and Ion Dynamics in Ca2+-Mediated Natural Organic Matter Floccs

2015 ◽  
Vol 119 (31) ◽  
pp. 17773-17783 ◽  
Author(s):  
Geoffrey M. Bowers ◽  
Haley E. Argersinger ◽  
U. Venkataswara Reddy ◽  
Timothy A. Johnson ◽  
Bruce Arey ◽  
...  
Keyword(s):  
Organic Matter ◽  
Natural Organic Matter ◽  
Ion Dynamics ◽  
Microscopic Scale ◽  
Insight Into
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