Molecular Dynamics Study on the Density Fluctuation of Supercritical Water.

Journal of Computer Chemistry Japan ◽

10.2477/jccj.1.83 ◽

2002 ◽

Vol 1 (3) ◽

pp. 83-88 ◽

Author(s):

Kazuyoshi UEDA ◽

Taro KOMAI ◽

Isseki YU ◽

Haruo NAKAYAMA

Keyword(s):

Molecular Dynamics ◽

Supercritical Water ◽

Density Fluctuation

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Density Fluctuation and Hydrogen-Bonded Clusters in Supercritical Water. A Molecular Dynamics Analysis Using a Polarizable Potential Model

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.72.151 ◽

1999 ◽

Vol 72 (2) ◽

pp. 151-162 ◽

Author(s):

Noriyuki Yoshii ◽

Shinichi Miura ◽

Susumu Okazaki

Keyword(s):

Molecular Dynamics ◽

Supercritical Water ◽

Density Fluctuation ◽

Potential Model ◽

Dynamics Analysis ◽

Hydrogen Bonded

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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 ◽

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 ◽

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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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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 ◽

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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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 ◽

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 ◽

Author(s):

Manish Chopra ◽

Niharendu Choudhury

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Supercritical Water ◽

Simulation Study ◽

Uranyl Nitrate ◽

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 ◽

Author(s):

Perla B. Balbuena ◽

Keith P. Johnston ◽

Peter J. Rossky

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Supercritical Water ◽

Electrolyte Solutions ◽

Dynamics Simulation ◽

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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 ◽

Author(s):

Tahmid I. Mizan ◽

Phillip E. Savage ◽

Robert M. Ziff

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bonding ◽

Supercritical Water

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Molecular dynamics investigation on the gasification of a coal particle in supercritical water

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2019.12.002 ◽

2020 ◽

Vol 45 (7) ◽

pp. 4254-4267 ◽

Author(s):

Jian Chen ◽

Xiong Pan ◽

Hanqing Li ◽

Hanhui Jin ◽

Jianren Fan

Keyword(s):

Molecular Dynamics ◽

Supercritical Water ◽

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