Ab initio molecular dynamics study of supercritical carbon dioxide including dispersion corrections

Sundaram Balasubramanian; Axel Kohlmeyer; Michael L. Klein

doi:10.1063/1.3245962

Ab initio molecular dynamics study of supercritical carbon dioxide including dispersion corrections

The Journal of Chemical Physics ◽

10.1063/1.3245962 ◽

2009 ◽

Vol 131 (14) ◽

pp. 144506 ◽

Cited By ~ 23

Author(s):

Sundaram Balasubramanian ◽

Axel Kohlmeyer ◽

Michael L. Klein

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Supercritical Carbon Dioxide ◽

Ab Initio ◽

Ab Initio Molecular Dynamics ◽

Supercritical Carbon

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Evolution of Intermolecular Structure and Dynamics in Supercritical Carbon Dioxide with Pressure: An ab Initio Molecular Dynamics Study

The Journal of Physical Chemistry B ◽

10.1021/jp065679t ◽

2007 ◽

Vol 111 (2) ◽

pp. 387-392 ◽

Cited By ~ 44

Author(s):

Moumita Saharay ◽

Sundaram Balasubramanian

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Supercritical Carbon Dioxide ◽

Ab Initio ◽

Ab Initio Molecular Dynamics ◽

Structure And Dynamics ◽

Supercritical Carbon

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Ab initio molecular-dynamics study of supercritical carbon dioxide

The Journal of Chemical Physics ◽

10.1063/1.1701838 ◽

2004 ◽

Vol 120 (20) ◽

pp. 9694-9702 ◽

Cited By ~ 51

Author(s):

Moumita Saharay ◽

Sundaram Balasubramanian

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Supercritical Carbon Dioxide ◽

Ab Initio ◽

Ab Initio Molecular Dynamics ◽

Supercritical Carbon

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Ab initio molecular dynamics investigations of structural, electronic and dynamical properties of water in supercritical carbon dioxide

Indian Journal of Physics ◽

10.1007/s12648-009-0001-7 ◽

2009 ◽

Vol 83 (1) ◽

pp. 13-29 ◽

Cited By ~ 11

Author(s):

Moumita Saharay ◽

Sundaram Balasubramanian

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Supercritical Carbon Dioxide ◽

Ab Initio ◽

Ab Initio Molecular Dynamics ◽

Dynamical Properties ◽

Supercritical Carbon

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Electron Donor−Acceptor Interactions in Ethanol−CO2Mixtures: An Ab Initio Molecular Dynamics Study of Supercritical Carbon Dioxide†

The Journal of Physical Chemistry B ◽

10.1021/jp053839f ◽

2006 ◽

Vol 110 (8) ◽

pp. 3782-3790 ◽

Cited By ~ 67

Author(s):

Moumita Saharay ◽

Sundaram Balasubramanian

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Supercritical Carbon Dioxide ◽

Ab Initio ◽

Electron Donor ◽

Ab Initio Molecular Dynamics ◽

Donor Acceptor ◽

Supercritical Carbon

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Classical and ab initio molecular dynamics simulation of p-coumaric acid in methanol-modified supercritical carbon dioxide

Journal of Physics Conference Series ◽

10.1088/1742-6596/1141/1/012135 ◽

2018 ◽

Vol 1141 ◽

pp. 012135

Author(s):

D L Gurina ◽

M L Antipova ◽

V E Petrenko ◽

E G Odintsova

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Supercritical Carbon Dioxide ◽

Ab Initio ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics ◽

Coumaric Acid ◽

Supercritical Carbon

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Molecular dynamics simulation of supercritical carbon dioxide fluid with the model potential from ab initio molecular orbital calculations

Chemical Physics Letters ◽

10.1016/0009-2614(96)00397-1 ◽

1996 ◽

Vol 255 (4-6) ◽

pp. 347-349 ◽

Cited By ~ 24

Author(s):

Seiji Tsuzuki ◽

Tadafumi Uchimaru ◽

Masuhiro Mikami ◽

Kazutoshi Tanabe ◽

Takeshi Sako ◽

...

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Supercritical Carbon Dioxide ◽

Ab Initio ◽

Molecular Orbital ◽

Model Potential ◽

Dynamics Simulation ◽

Molecular Orbital Calculations ◽

Supercritical Carbon

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Impregnation of Poly(methyl methacrylate) with Carbamazepine in Supercritical Carbon Dioxide: Molecular Dynamics Simulation

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.0c05657 ◽

2020 ◽

Vol 124 (38) ◽

pp. 8410-8417

Author(s):

Darya L. Gurina ◽

Yury A. Budkov ◽

Mikhail G. Kiselev

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Supercritical Carbon Dioxide ◽

Methyl Methacrylate ◽

Dynamics Simulation ◽

Poly Methyl Methacrylate ◽

Supercritical Carbon

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Study on the Phase Behavior and Molecular Dynamics Simulation of a Supercritical Carbon Dioxide Microemulsion Containing Ionic Liquid

Industrial & Engineering Chemistry Research ◽

10.1021/acs.iecr.7b00452 ◽

2017 ◽

Vol 56 (13) ◽

pp. 3733-3739 ◽

Cited By ~ 7

Author(s):

Hong-Rui Ren ◽

Xiang-Dong Liang ◽

Dan Zhou ◽

Jian-Zhong Yin

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulation ◽

Supercritical Carbon Dioxide ◽

Phase Behavior ◽

Dynamics Simulation ◽

Supercritical Carbon

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Ionic Species in Pulse Radiolysis of Supercritical Carbon Dioxide. 2. Ab Initio Studies on the Structure and Optical Properties of (CO2)n+, (CO2)2-, and CO3-Ions

The Journal of Physical Chemistry A ◽

10.1021/jp0214918 ◽

2002 ◽

Vol 106 (49) ◽

pp. 11871-11881 ◽

Cited By ~ 15

Author(s):

Ilya A. Shkrob

Keyword(s):

Carbon Dioxide ◽

Optical Properties ◽

Supercritical Carbon Dioxide ◽

Ab Initio ◽

Pulse Radiolysis ◽

Ionic Species ◽

Supercritical Carbon

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Experimental and molecular-dynamics simulated excess enthalpies and solubilities of neopentane in supercritical carbon dioxide

Fluid Phase Equilibria ◽

10.1016/0378-3812(90)85048-f ◽

1990 ◽

Vol 60 (1-2) ◽

pp. 143-156 ◽

Cited By ~ 6

Author(s):

R.L. Rowley ◽

J.L. Oscarson ◽

N.F. Giles ◽

W.K. Tolley ◽

R.M. Izatt

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Supercritical Carbon Dioxide ◽

Excess Enthalpies ◽

Supercritical Carbon

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