Density dependence of hydrogen bonding and the translational-orientational structural order in supercritical water: A molecular dynamics study

Haibo Ma; Jing Ma

doi:10.1063/1.3620404

Density dependence of hydrogen bonding and the translational-orientational structural order in supercritical water: A molecular dynamics study

The Journal of Chemical Physics ◽

10.1063/1.3620404 ◽

2011 ◽

Vol 135 (5) ◽

pp. 054504 ◽

Cited By ~ 26

Author(s):

Haibo Ma ◽

Jing Ma

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bonding ◽

Density Dependence ◽

Supercritical Water ◽

Structural Order

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A Molecular Dynamics Investigation of Hydrogen Bonding in Supercritical Water

Innovations in Supercritical Fluids - ACS Symposium Series ◽

10.1021/bk-1995-0608.ch003 ◽

1995 ◽

pp. 47-64 ◽

Cited By ~ 5

Author(s):

Tahmid I. Mizan ◽

Phillip E. Savage ◽

Robert M. Ziff

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bonding ◽

Supercritical Water

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Density dependence of the entropy and the solvation shell structure in supercritical water via molecular dynamics simulation

The Journal of Chemical Physics ◽

10.1063/1.4720575 ◽

2012 ◽

Vol 136 (21) ◽

pp. 214501 ◽

Cited By ~ 9

Author(s):

Haibo Ma

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Density Dependence ◽

Supercritical Water ◽

Shell Structure ◽

Solvation Shell ◽

Dynamics Simulation

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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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Density dependence of rotational and translational molecular dynamics in liquids studied by high pressure NMR

Progress in Nuclear Magnetic Resonance Spectroscopy ◽

10.1016/0079-6565(93)80007-g ◽

1993 ◽

Vol 25 (6) ◽

pp. 507-633 ◽

Cited By ~ 43

Author(s):

E.W. Lang ◽

H.-D. Lüdemann

Keyword(s):

Molecular Dynamics ◽

High Pressure ◽

Density Dependence

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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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Heterogeneous yielding mechanisms of body centered cubic iron for high resistance to chemical reaction-induced deterioration in supercritical water environments: A reactive molecular dynamics study

Scripta Materialia ◽

10.1016/j.scriptamat.2021.113997 ◽

2021 ◽

Vol 202 ◽

pp. 113997

Author(s):

Qian Chen ◽

Jing Zhang ◽

Zhongmin Liu ◽

Yang Wang ◽

Yusuke Ootani ◽

...

Keyword(s):

Molecular Dynamics ◽

Chemical Reaction ◽

Supercritical Water ◽

High Resistance ◽

Body Centered Cubic ◽

Reactive Molecular Dynamics

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Local structural order and molecular associations in water-DMSO mixtures. Molecular dynamics study

Journal of the American Chemical Society ◽

10.1021/ja00046a038 ◽

1992 ◽

Vol 114 (20) ◽

pp. 7889-7896 ◽

Cited By ~ 224

Author(s):

Iosif I. Vaisman ◽

Max L. Berkowitz

Keyword(s):

Molecular Dynamics ◽

Structural Order ◽

Molecular Associations

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Heterogeneous character of supercritical water at 400 °C and different densities unveiled by simulation

RSC Advances ◽

10.1039/c5ra25067f ◽

2016 ◽

Vol 6 (36) ◽

pp. 30484-30487 ◽

Cited By ~ 4

Author(s):

Noureddine Metatla ◽

Fabien Lafond ◽

Jean-Paul Jay-Gerin ◽

Armand Soldera

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Supercritical Water ◽

Dynamics Simulations ◽

Clustering Behavior

Molecular dynamics simulations are used to examine the molecular microstructures and the “clustering” behavior of supercritical water at 400 °C and different densities.

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