The Relation of Interface Properties and Bulk Phase Stability: Molecular Dynamics Simulations of Carbon Dioxide

Phase Stability ◽

Bulk Phase ◽

Interface Properties ◽

Carbon Dioxide Sequestration and Hydrocarbons Recovery in the Gas Rich Shales: An Insight from the Molecular Dynamics Simulations

10.7122/439481-ms ◽

2015 ◽

Cited By ~ 3

Author(s):

Manas Pathak ◽

Gorakh Pawar ◽

Hai Huang ◽

Milind D. Deo

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Carbon Dioxide Sequestration ◽

Carbon Dioxide Solubility in Three Fluorinated Polyimides Studied by Molecular Dynamics Simulations

Macromolecules ◽

10.1021/ma902507d ◽

2010 ◽

Vol 43 (5) ◽

pp. 2605-2621 ◽

Cited By ~ 38

Author(s):

Sudharsan Pandiyan ◽

David Brown ◽

Sylvie Neyertz ◽

N. F. A. van der Vegt

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Fluorinated Polyimides ◽

Molecular dynamics simulations of mineral surface wettability in the presence of carbon dioxide and organics

10.7185/gold2021.6572 ◽

2021 ◽

Author(s):

Emily Wei-Hsin Sun ◽

Ian Bourg

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Surface Wettability ◽

Mineral Surface ◽

Fick diffusion coefficients of binary fluid mixtures consisting of methane, carbon dioxide, and propane via molecular dynamics simulations based on simplified pair-specific ab initio-derived force fields

Fluid Phase Equilibria ◽

10.1016/j.fluid.2019.112257 ◽

2019 ◽

Vol 502 ◽

pp. 112257 ◽

Cited By ~ 4

Author(s):

Ubaya A. Higgoda ◽

Chathura J. Kankanamge ◽

Robert Hellmann ◽

Thomas M. Koller ◽

Andreas P. Fröba

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Ab Initio ◽

Diffusion Coefficients ◽

Binary Fluid ◽

Fluid Mixtures ◽

Dynamics Simulations ◽

Binary Fluid Mixtures ◽

Methane Carbon

Molecular Dynamics Simulations of Carbon Dioxide Intercalation in Hydrated Na-Montmorillonite

The Journal of Physical Chemistry C ◽

10.1021/jp312589s ◽

2013 ◽

Vol 117 (21) ◽

pp. 11028-11039 ◽

Cited By ~ 67

Author(s):

Evgeniy M. Myshakin ◽

Wissam A. Saidi ◽

Vyacheslav N. Romanov ◽

Randall T. Cygan ◽

Kenneth D. Jordan

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Nucleation and dissociation of carbon dioxide hydrate in the inter- and intra-particle pores of dioctahedral smectite: Mechanistic insights from molecular dynamics simulations

Applied Clay Science ◽

10.1016/j.clay.2021.106344 ◽

2022 ◽

Vol 216 ◽

pp. 106344

Author(s):

Yun Li ◽

Songbai Han ◽

Baifa Zhang ◽

Hui Tang ◽

Jun Han ◽

...

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Carbon Dioxide Hydrate ◽

Dioctahedral Smectite ◽

Computing Bulk Phase Raman Optical Activity Spectra from ab initio Molecular Dynamics Simulations

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.7b01616 ◽

2017 ◽

Vol 8 (14) ◽

pp. 3409-3414 ◽

Cited By ~ 10

Author(s):

Martin Brehm ◽

Martin Thomas

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Optical Activity ◽

Bulk Phase ◽

Ab Initio Molecular Dynamics ◽

Raman Optical Activity ◽

Molecular Dynamics Simulations of Carbon Dioxide, Methane, and Their Mixture in Montmorillonite Clay Hydrates

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.6b02748 ◽

2016 ◽

Vol 120 (23) ◽

pp. 12517-12529 ◽

Cited By ~ 49

Author(s):

Ahmad Kadoura ◽

Arun Kumar Narayanan Nair ◽

Shuyu Sun

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Montmorillonite Clay ◽

Molecular Dynamics Simulations of Asphaltene Aggregation in Supercritical Carbon Dioxide with and without Limonene†

Energy & Fuels ◽

10.1021/ef1010397 ◽

2011 ◽

Vol 25 (2) ◽

pp. 503-508 ◽

Cited By ~ 46

Author(s):

Thomas F. Headen ◽

Edo S. Boek

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Supercritical Carbon Dioxide ◽

Dynamics Simulations ◽

Supercritical Carbon

Review of application of molecular dynamics simulations in geological sequestration of carbon dioxide

Fuel ◽

10.1016/j.fuel.2019.115644 ◽

2019 ◽

Vol 255 ◽

pp. 115644 ◽

Cited By ~ 7

Author(s):

Zhaoyang Ma ◽

Pathegama Gamage Ranjith

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Geological Sequestration ◽