ReaxFF molecular dynamics simulations of electrolyte–water systems at supercritical temperature

Nabankur Dasgupta; Yun Kyung Shin; Mark V. Fedkin; Adri van Duin

doi:10.1063/5.0006676

ReaxFF molecular dynamics simulations of electrolyte–water systems at supercritical temperature

The Journal of Chemical Physics ◽

10.1063/5.0006676 ◽

2020 ◽

Vol 152 (20) ◽

pp. 204502

Author(s):

Nabankur Dasgupta ◽

Yun Kyung Shin ◽

Mark V. Fedkin ◽

Adri van Duin

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Water Systems ◽

Dynamics Simulations ◽

Supercritical Temperature

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Molecular dynamics simulations of interfacial properties of the CO2–water and CO2–CH4–water systems

The Journal of Chemical Physics ◽

10.1063/5.0008114 ◽

2020 ◽

Vol 153 (4) ◽

pp. 044701

Author(s):

Parisa Naeiji ◽

Tom K. Woo ◽

Saman Alavi ◽

Ryo Ohmura

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Interfacial Properties ◽

Water Systems ◽

Dynamics Simulations

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Molecular dynamics simulations of PVP kinetic inhibitor in liquid water and hydrate/liquid water systems

Molecular Physics ◽

10.1080/002689797171977 ◽

1997 ◽

Vol 90 (6) ◽

pp. 979-992 ◽

Cited By ~ 28

Author(s):

By BJORN KVAMME ◽

GEIR HUSEBY ◽

OLE KRISTIAN FORRISDAHL

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Liquid Water ◽

Water Systems ◽

Dynamics Simulations

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Molecular dynamics simulations of PVP kinetic inhibitor in liquid water and hydrate/liquid water systems

Molecular Physics ◽

10.1080/00268979709482682 ◽

1997 ◽

Vol 90 (6) ◽

pp. 979-991 ◽

Cited By ~ 4

Author(s):

BJØRN KVAMME ◽

GEIR HUSEBY ◽

OLE FØRRISDAHL

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Liquid Water ◽

Water Systems ◽

Dynamics Simulations

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ReaxFF molecular dynamics simulations on the structure and dynamics of electrolyte water systems at ambient temperature

Computational Materials Science ◽

10.1016/j.commatsci.2019.109349 ◽

2020 ◽

Vol 172 ◽

pp. 109349 ◽

Cited By ~ 3

Author(s):

Nabankur Dasgupta ◽

Yun Kyung Shin ◽

Mark V. Fedkin ◽

Adri C.T. van Duin

Keyword(s):

Molecular Dynamics ◽

Ambient Temperature ◽

Molecular Dynamics Simulations ◽

Water Systems ◽

Structure And Dynamics ◽

Dynamics Simulations

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Molecular dynamics simulations of the interactions and dispersion of carbon nanotubes in polyethylene oxide/water systems

Polymer ◽

10.1016/j.polymer.2010.11.056 ◽

2011 ◽

Vol 52 (2) ◽

pp. 288-296 ◽

Cited By ~ 26

Author(s):

Nasir M. Uddin ◽

Franco M. Capaldi ◽

Bakhtier Farouk

Keyword(s):

Carbon Nanotubes ◽

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Polyethylene Oxide ◽

Water Systems ◽

Dynamics Simulations

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Structure of phosphorus-selenium glasses: results from ab initio molecular dynamics simulations

Molecular Physics ◽

10.1080/002689700162045 ◽

2000 ◽

Vol 98 (11) ◽

pp. 701-707

Author(s):

Alessandro Sergi, Mauro Ferrario, Francesco Bu

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Tracer diffusion in perfectly aligned liquid crystalline phases Kinetic theory and molecular dynamics simulations

Molecular Physics ◽

10.1080/00268979709482789 ◽

1997 ◽

Vol 91 (6) ◽

pp. 993-1003 ◽

Cited By ~ 1

Author(s):

ANJALI KHARE ◽

DAVID KOFKE ◽

GLENN EVANS

Keyword(s):

Molecular Dynamics ◽

Kinetic Theory ◽

Molecular Dynamics Simulations ◽

Liquid Crystalline ◽

Tracer Diffusion ◽

Crystalline Phases ◽

Liquid Crystalline Phases ◽

Dynamics Simulations

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ERRATUM Molecular dynamics simulations of liquid crystal phases using atomistic potentials

Molecular Physics ◽

10.1080/002689798167430 ◽

1998 ◽

Vol 95 (1) ◽

pp. 121-121

Author(s):

CARL MCBRIDE MARK R. WILSON JUDITH A. K.

Keyword(s):

Molecular Dynamics ◽

Liquid Crystal ◽

Molecular Dynamics Simulations ◽

Crystal Phases ◽

Dynamics Simulations ◽

Liquid Crystal Phases

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Nonequilibrium Molecular Dynamics Simulations of 3-Methylhexane: The Effect of Inter- and Intramolecular Potential Models on Simulated Viscosity

The Journal of Physical Chemistry A ◽

10.1021/jp971476g ◽

1997 ◽

Vol 101 (27) ◽

pp. 5026-5026

Author(s):

Maija Lahtela ◽

Tapani A. Pakkanen ◽

Richard L. Rowley

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Nonequilibrium Molecular Dynamics ◽

Potential Models ◽

Dynamics Simulations

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Assessment of all-atom potentials for modeling membranes: molecular dynamics simulations of solid and liquid alkanes and crystals of phospholipid fragments

Journal de Chimie Physique ◽

10.1051/jcp/1997941482 ◽

1997 ◽

Vol 94 ◽

pp. 1482-1502 ◽

Cited By ~ 27

Author(s):

DJ Tobias ◽

K Tu ◽

ML Klein

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Dynamics Simulations ◽

Liquid Alkanes

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