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 ◽

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 ◽

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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Concentration-Dependent Hydrogen Bond Behavior of Ethylammonium Nitrate Protic Ionic Liquid–Water Mixtures Explored by Molecular Dynamics Simulations

Journal of Chemical & Engineering Data ◽

10.1021/acs.jced.7b00205 ◽

2017 ◽

Vol 62 (8) ◽

pp. 2340-2349 ◽

Author(s):

Yiping Huang ◽

Zheng Wan ◽

Zhen Yang ◽

Yuanhui Ji ◽

Li Li ◽

...

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bond ◽

Ionic Liquid ◽

Molecular Dynamics Simulations ◽

Liquid Water ◽

Protic Ionic Liquid ◽

Bond Behavior ◽

Ethylammonium Nitrate ◽

Dynamics Simulations

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Semiquantal molecular dynamics simulations of hydrogen-bond dynamics in liquid water using spherical gaussian wave packets

International Journal of Quantum Chemistry ◽

10.1002/qua.24146 ◽

2012 ◽

Vol 113 (3) ◽

pp. 356-365 ◽

Author(s):

Junichi Ono ◽

Kim Hyeon-Deuk ◽

Koji Ando

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bond ◽

Molecular Dynamics Simulations ◽

Liquid Water ◽

Wave Packets ◽

Dynamics Simulations ◽

Hydrogen Bond Dynamics ◽

Gaussian Wave Packets

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Car-Parrinello molecular dynamics simulations of Na^{+}-Cl^{-} ion pair in liquid water

Condensed Matter Physics ◽

10.5488/cmp.7.4.683 ◽

2004 ◽

Vol 7 (4) ◽

pp. 683 ◽

Author(s):

Khalack ◽

Lyubartsev

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Liquid Water ◽

Ion Pair ◽

Dynamics Simulations

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Viscosity of Liquid Water via Equilibrium Molecular Dynamics Simulations

Frontiers in Quantum Systems in Chemistry and Physics - Progress in Theoretical Chemistry and Physics ◽

10.1007/978-1-4020-8707-3_16 ◽

2008 ◽

pp. 351-361 ◽

Author(s):

Gerardo Delgado-Barrio ◽

Rita Prosmiti ◽

Pablo Villarreal ◽

Gabriel Winter ◽

Juan S. Medina ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Liquid Water ◽

Dynamics Simulations

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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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Phase equilibrium of liquid water and hexagonal ice from enhanced sampling molecular dynamics simulations

The Journal of Chemical Physics ◽

10.1063/5.0011140 ◽

2020 ◽

Vol 152 (20) ◽

pp. 204116 ◽

Author(s):

Pablo M. Piaggi ◽

Roberto Car

Keyword(s):

Molecular Dynamics ◽

Phase Equilibrium ◽

Molecular Dynamics Simulations ◽

Liquid Water ◽

Enhanced Sampling ◽

Hexagonal Ice ◽

Dynamics Simulations

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Isotopic fractionation of noble gases by diffusion in liquid water: Molecular dynamics simulations and hydrologic applications

Geochimica et Cosmochimica Acta ◽

10.1016/j.gca.2008.02.012 ◽

2008 ◽

Vol 72 (9) ◽

pp. 2237-2247 ◽

Author(s):

Ian C. Bourg ◽

Garrison Sposito

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Liquid Water ◽

Noble Gases ◽

Isotopic Fractionation ◽

Dynamics Simulations

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Reactive molecular dynamics simulations of oxygen species in a liquid water layer of interest for plasma medicine

Journal of Physics D Applied Physics ◽

10.1088/0022-3727/47/2/025205 ◽

2013 ◽

Vol 47 (2) ◽

pp. 025205 ◽

Author(s):

M Yusupov ◽

E C Neyts ◽

P Simon ◽

G Berdiyorov ◽

R Snoeckx ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Liquid Water ◽

Water Layer ◽

Oxygen Species ◽

Plasma Medicine ◽

Reactive Molecular Dynamics ◽

Dynamics Simulations

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Molecular dynamics simulations of kinetic isotope fractionation during the diffusion of ionic species in liquid water

Geochimica et Cosmochimica Acta ◽

10.1016/j.gca.2007.01.021 ◽

2007 ◽

Vol 71 (23) ◽

pp. 5583-5589 ◽

Author(s):

Ian C. Bourg ◽

Garrison Sposito

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Liquid Water ◽

Isotope Fractionation ◽

Ionic Species ◽

Kinetic Isotope ◽

Dynamics Simulations

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