Structural Properties and Dynamics of Thiophene in Sub/Supercritical Carbon Dioxide from Car–Parrinello Molecular Dynamics Simulations

Structural Properties ◽

Dynamics Simulations ◽

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 ◽

Dynamics Simulations ◽

Molecular-dynamics simulations of excess enthalpies in mixtures of supercritical carbon dioxide and neopentane

Fluid Phase Equilibria ◽

10.1016/0378-3812(89)80084-6 ◽

1989 ◽

Vol 53 ◽

pp. 167-175 ◽

Cited By ~ 6

Author(s):

Richard L. Rowley ◽

John L. Oscarson ◽

Peter N. Slater ◽

Neil F. Giles ◽

Reed M. Izatt ◽

...

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Excess Enthalpies ◽

Dynamics Simulations ◽

Thermal Conductivity of Amorphous Polystyrene in Supercritical Carbon Dioxide Studied by Reverse Nonequilibrium Molecular Dynamics Simulations†

The Journal of Physical Chemistry A ◽

10.1021/jp9009492 ◽

2009 ◽

Vol 113 (43) ◽

pp. 11487-11494 ◽

Cited By ~ 17

Author(s):

Elena A. Algaer ◽

Mohammad Alaghemandi ◽

Michael C. Böhm ◽

Florian Müller-Plathe

Keyword(s):

Carbon Dioxide ◽

Thermal Conductivity ◽

Molecular Dynamics ◽

Nonequilibrium Molecular Dynamics ◽

Dynamics Simulations ◽

Anisotropy of the Thermal Conductivity of Stretched Amorphous Polystyrene in Supercritical Carbon Dioxide Studied by Reverse Nonequilibrium Molecular Dynamics Simulations

The Journal of Physical Chemistry B ◽

10.1021/jp906447a ◽

2009 ◽

Vol 113 (44) ◽

pp. 14596-14603 ◽

Cited By ~ 24

Author(s):

Elena A. Algaer ◽

Mohammad Alaghemandi ◽

Michael C. Böhm ◽

Florian Müller-Plathe

Keyword(s):

Carbon Dioxide ◽

Thermal Conductivity ◽

Molecular Dynamics ◽

Nonequilibrium Molecular Dynamics ◽

Dynamics Simulations ◽

Molecular dynamics simulations of transport and separation of supercritical carbon dioxide-alkane mixtures in supported membranes

Chemical Engineering Science ◽

10.1016/j.ces.2007.02.026 ◽

2007 ◽

Vol 62 (10) ◽

pp. 2777-2789 ◽

Cited By ~ 16

Author(s):

Mahnaz Firouzi ◽

Theodore T. Tsotsis ◽

Muhammad Sahimi

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Supported Membranes ◽

Dynamics Simulations ◽

Extraction of kerogen from oil shale with supercritical carbon dioxide: Molecular dynamics simulations

The Journal of Supercritical Fluids ◽

10.1016/j.supflu.2015.07.005 ◽

2016 ◽

Vol 107 ◽

pp. 499-506 ◽

Cited By ~ 21

Author(s):

Tiantian Wu ◽

Qingzhong Xue ◽

Xiaofang Li ◽

Yehan Tao ◽

Yakang Jin ◽

...

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Oil Shale ◽

Dynamics Simulations ◽

Displacement Mechanism of Oil in Shale Inorganic Nanopores by Supercritical Carbon Dioxide from Molecular Dynamics Simulations

Energy & Fuels ◽

10.1021/acs.energyfuels.6b02377 ◽

2016 ◽

Vol 31 (1) ◽

pp. 738-746 ◽

Cited By ~ 23

Author(s):

Bing Liu ◽

Chao Wang ◽

Jun Zhang ◽

Senbo Xiao ◽

Zhiliang Zhang ◽

...

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Displacement Mechanism ◽

Dynamics Simulations ◽

Molecular dynamics simulation of diffusion coefficients and structural properties of some alkylbenzenes in supercritical carbon dioxide at infinite dilution

The Journal of Chemical Physics ◽

10.1063/1.4867274 ◽

2014 ◽

Vol 140 (10) ◽

pp. 104501 ◽

Cited By ~ 17

Author(s):

Jinyang Wang ◽

Haimin Zhong ◽

Huajie Feng ◽

Wenda Qiu ◽

Liuping Chen

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Structural Properties ◽

Diffusion Coefficients ◽

Infinite Dilution ◽

Dynamics Simulation ◽

Alumina(0001)/Water Interface: Structural Properties and Infrared Spectra from First-Principles Molecular Dynamics Simulations

The Journal of Physical Chemistry C ◽

10.1021/jp4123002 ◽

2014 ◽

Vol 118 (17) ◽

pp. 8944-8951 ◽

Cited By ~ 33

Author(s):

Patrick Huang ◽

Tuan Anh Pham ◽

Giulia Galli ◽

Eric Schwegler

Keyword(s):

Molecular Dynamics ◽

First Principles Molecular Dynamics

Structural Properties ◽

Infrared Spectra ◽

First Principles ◽

Water Interface ◽

Dynamics Simulations ◽

Molecular dynamics simulations of supercooled and amorphousCo100−xZrx:Atomic mobilities and structural properties

Physical Review E ◽

10.1103/physreve.61.394 ◽

2000 ◽

Vol 61 (1) ◽

pp. 394-402 ◽

Cited By ~ 19

Author(s):

U. K. Rößler ◽

H. Teichler

Keyword(s):

Molecular Dynamics ◽

Structural Properties ◽

Dynamics Simulations