Structure, thermodynamics, and liquid-vapor equilibrium of ethanol from molecular-dynamics simulations using nonadditive interactions

The Journal of Chemical Physics ◽

10.1063/1.2009730 ◽

2005 ◽

Vol 123 (16) ◽

pp. 164502 ◽

Author(s):

Sandeep Patel ◽

Charles L. Brooks

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Vapor Equilibrium ◽

Dynamics Simulations ◽

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Liquid–vapor equilibrium and critical parameters of the ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate from molecular dynamics simulations

Journal of Molecular Liquids ◽

10.1016/j.molliq.2015.06.049 ◽

2015 ◽

Vol 209 ◽

pp. 745-752 ◽

Author(s):

Volker C. Weiss

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulations ◽

Critical Parameters ◽

Vapor Equilibrium ◽

Dynamics Simulations ◽

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Molecular dynamics simulations of aqueous ions at the liquid-vapor interface accelerated using graphics processors

Journal of Computational Chemistry ◽

10.1002/jcc.21578 ◽

2010 ◽

Vol 32 (3) ◽

pp. 375-385 ◽

Author(s):

Brad A. Bauer ◽

Joseph E. Davis ◽

Michela Taufer ◽

Sandeep Patel

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Graphics Processors ◽

Vapor Interface ◽

Aqueous Ions ◽

Dynamics Simulations ◽

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Molecular dynamics simulations of the liquid–vapor interface of a molten salt. II. Finite size effects and comparison to experiment

The Journal of Chemical Physics ◽

10.1063/1.1410394 ◽

2001 ◽

Vol 115 (18) ◽

pp. 8612-8619 ◽

Author(s):

Andrés Aguado ◽

W. Scott ◽

Paul A. Madden

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Molten Salt ◽

Size Effects ◽

Finite Size ◽

Finite Size Effects ◽

Vapor Interface ◽

Dynamics Simulations ◽

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Ab Initio Molecular Dynamics Simulations of the Liquid/Vapor Interface of Sulfuric Acid Solutions

The Journal of Physical Chemistry A ◽

10.1021/jp2126398 ◽

2012 ◽

Vol 116 (23) ◽

pp. 5637-5652 ◽

Author(s):

Audrey Dell Hammerich ◽

Victoria Buch

Keyword(s):

Molecular Dynamics ◽

Sulfuric Acid ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Acid Solutions ◽

Vapor Interface ◽

Dynamics Simulations ◽

Sulfuric Acid Solutions ◽

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MOLECULAR DYNAMICS SIMULATIONS AND LIQUID-VAPOR PHASE-CHANGE PHENOMENA

Microscale Thermophysical Engineering ◽

10.1080/108939502753428194 ◽

2002 ◽

Vol 6 (1) ◽

pp. 1-2 ◽

Author(s):

V. P. Carey

Keyword(s):

Molecular Dynamics ◽

Phase Change ◽

Molecular Dynamics Simulations ◽

Vapor Phase ◽

Phase Change Phenomena ◽

Dynamics Simulations ◽

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Molecular Dynamics Simulations of the Liquid/Vapor Interface of Aqueous Ethanol Solutions as a Function of Concentration

The Journal of Physical Chemistry B ◽

10.1021/jp0271357 ◽

2003 ◽

Vol 107 (10) ◽

pp. 2333-2343 ◽

Author(s):

Ethan Stewart ◽

Roseanne L. Shields ◽

Ramona S. Taylor

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Aqueous Ethanol ◽

Vapor Interface ◽

Dynamics Simulations ◽

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Monte Carlo versus molecular dynamics simulations in heterogeneous systems: An application to the n-pentane liquid-vapor interface

The Journal of Chemical Physics ◽

10.1063/1.1819868 ◽

2004 ◽

Vol 121 (24) ◽

pp. 12559 ◽

Author(s):

Florent Goujon ◽

Patrice Malfreyt ◽

Jean-Marc Simon ◽

Anne Boutin ◽

Bernard Rousseau ◽

...

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Molecular Dynamics Simulations ◽

Heterogeneous Systems ◽

Vapor Interface ◽

Dynamics Simulations ◽

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Molecular dynamics simulations of the liquid–vapor interface of a molten salt. I. Influence of the interaction potential

The Journal of Chemical Physics ◽

10.1063/1.1410393 ◽

2001 ◽

Vol 115 (18) ◽

pp. 8603-8611 ◽

Author(s):

Andrés Aguado ◽

Mark Wilson ◽

Paul A. Madden

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Molten Salt ◽

Interaction Potential ◽

Vapor Interface ◽

Dynamics Simulations ◽

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A nonadditive methanol force field: Bulk liquid and liquid-vapor interfacial properties via molecular dynamics simulations using a fluctuating charge model

The Journal of Chemical Physics ◽

10.1063/1.1827604 ◽

2005 ◽

Vol 122 (2) ◽

pp. 024508 ◽

Author(s):

Sandeep Patel ◽

Charles L. Brooks

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Interfacial Properties ◽

Bulk Liquid ◽

Charge Model ◽

Dynamics Simulations ◽

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Properties of water along the liquid-vapor coexistence curve via molecular dynamics simulations using the polarizable TIP4P-QDP-LJ water model

The Journal of Chemical Physics ◽

10.1063/1.3200869 ◽

2009 ◽

Vol 131 (8) ◽

pp. 084709 ◽

Author(s):

Brad A. Bauer ◽

Sandeep Patel

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Coexistence Curve ◽

Water Model ◽

Dynamics Simulations ◽

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