The molecular dynamics simulation of hydrogen bonding in supercritical water

Physica A Statistical Mechanics and its Applications ◽

10.1016/j.physa.2018.10.022 ◽

2019 ◽

Vol 516 ◽

pp. 365-375 ◽

Cited By ~ 6

Author(s):

Xin Yang ◽

Ke Cheng ◽

Guo-zhu Jia

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bonding ◽

Molecular Dynamics Simulation ◽

Supercritical Water ◽

Dynamics Simulation

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A reactive force field molecular dynamics simulation of the dynamic properties of hydrogen bonding in supercritical water

Journal of Molecular Liquids ◽

10.1016/j.molliq.2018.11.133 ◽

2019 ◽

Vol 276 ◽

pp. 83-92 ◽

Cited By ~ 7

Author(s):

Liqiang Ai ◽

Yusi Zhou ◽

Min Chen

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bonding ◽

Molecular Dynamics Simulation ◽

Force Field ◽

Supercritical Water ◽

Dynamic Properties ◽

Dynamics Simulation ◽

Reactive Force ◽

Reactive Force Field

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H2 and CO production through coking wastewater in supercritical water condition: ReaxFF reactive molecular dynamics simulation

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2017.03.164 ◽

2017 ◽

Vol 42 (15) ◽

pp. 9667-9678 ◽

Cited By ~ 17

Author(s):

Dandan Jiang ◽

Yan Wang ◽

Ming Zhang ◽

Jinli Zhang ◽

Wei Li ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Supercritical Water ◽

Dynamics Simulation ◽

Coking Wastewater ◽

Water Condition ◽

Reactive Molecular Dynamics

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Solvation shell dynamics of supercritical water–cyclohexane mixtures in relation to the translational and rotational dynamics as studied by molecular dynamics simulation

AIP Advances ◽

10.1063/5.0057093 ◽

2021 ◽

Vol 11 (7) ◽

pp. 075219

Author(s):

Ken Yoshida ◽

Haruka Yoshioka

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Supercritical Water ◽

Solvation Shell ◽

Rotational Dynamics ◽

Dynamics Simulation ◽

Shell Dynamics

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Molecular dynamics simulation on ion-pair association of NaCl from ambient to supercritical water

Fluid Phase Equilibria ◽

10.1016/j.fluid.2010.05.012 ◽

2010 ◽

Vol 297 (2) ◽

pp. 227-235 ◽

Cited By ~ 26

Author(s):

Kazuko Yui ◽

Masaki Sakuma ◽

Toshitaka Funazukuri

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Supercritical Water ◽

Ion Pair ◽

Dynamics Simulation

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Molecular dynamics simulation study of hydration of uranyl nitrate in supercritical water: Dissecting the effect of uranyl ion concentration from solvent density

Chemical Physics ◽

10.1016/j.chemphys.2017.09.001 ◽

2017 ◽

Vol 495 ◽

pp. 48-58 ◽

Cited By ~ 2

Author(s):

Manish Chopra ◽

Niharendu Choudhury

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Supercritical Water ◽

Simulation Study ◽

Uranyl Nitrate ◽

Uranyl Ion ◽

Ion Concentration ◽

Dynamics Simulation ◽

Solvent Density

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Molecular Dynamics Simulation of Electrolyte Solutions in Ambient and Supercritical Water. 1. Ion Solvation

The Journal of Physical Chemistry ◽

10.1021/jp952194o ◽

1996 ◽

Vol 100 (7) ◽

pp. 2706-2715 ◽

Cited By ~ 116

Author(s):

Perla B. Balbuena ◽

Keith P. Johnston ◽

Peter J. Rossky

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Supercritical Water ◽

Electrolyte Solutions ◽

Dynamics Simulation ◽

Ion Solvation

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Correlation between mobility and the hydrogen bonding network of water at an electrified-graphite electrode using molecular dynamics simulation

Physical Chemistry Chemical Physics ◽

10.1039/c9cp06013h ◽

2020 ◽

Vol 22 (3) ◽

pp. 1767-1773

Author(s):

Masaya Imai ◽

Yasuyuki Yokota ◽

Ichiro Tanabe ◽

Kouji Inagaki ◽

Yoshitada Morikawa ◽

...

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bonding ◽

Molecular Dynamics Simulation ◽

Graphite Electrode ◽

Dynamics Simulation ◽

Applied Potential ◽

Dissolved Ions ◽

Hydrogen Bonding Network

Mobility and hydrogen bonding network of water at a graphite electrode: effects of dissolved ions and applied potential.

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Investigation of hydrogen diffusion in supercritical water: A molecular dynamics simulation study

International Journal of Heat and Mass Transfer ◽

10.1016/j.ijheatmasstransfer.2018.12.164 ◽

2019 ◽

Vol 133 ◽

pp. 718-728 ◽

Cited By ~ 35

Author(s):

Xiao Zhao ◽

Hui Jin

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Supercritical Water ◽

Simulation Study ◽

Hydrogen Diffusion ◽

Dynamics Simulation

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Correlation for self-diffusion coefficients of H2, CH4, CO, O2 and CO2 in supercritical water from molecular dynamics simulation

Applied Thermal Engineering ◽

10.1016/j.applthermaleng.2020.114941 ◽

2020 ◽

Vol 171 ◽

pp. 114941 ◽

Cited By ~ 5

Author(s):

Xiao Zhao ◽

Hui Jin

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Supercritical Water ◽

Diffusion Coefficients ◽

Dynamics Simulation ◽

Self Diffusion

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Water hydrogen-bonding structure and dynamics near lipid multibilayer surface: Molecular dynamics simulation study with direct experimental comparison

The Journal of Chemical Physics ◽

10.1063/1.5120456 ◽

2019 ◽

Vol 151 (11) ◽

pp. 114705 ◽

Cited By ~ 6

Author(s):

Euihyun Lee ◽

Achintya Kundu ◽

Jonggu Jeon ◽

Minhaeng Cho

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bonding ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Dynamics Simulation ◽

Experimental Comparison ◽

Bonding Structure ◽

Structure And Dynamics ◽

Water Hydrogen

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