Density effect on infrared spectrum for supercritical water in the low- and medium-density region studied by molecular dynamics simulation

Ken Yoshida; Nobuyuki Matubayasi; Yasuhiro Uosaki; Masaru Nakahara

doi:10.1063/1.4767352

Density effect on infrared spectrum for supercritical water in the low- and medium-density region studied by molecular dynamics simulation

The Journal of Chemical Physics ◽

10.1063/1.4767352 ◽

2012 ◽

Vol 137 (19) ◽

pp. 194506 ◽

Cited By ~ 8

Author(s):

Ken Yoshida ◽

Nobuyuki Matubayasi ◽

Yasuhiro Uosaki ◽

Masaru Nakahara

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Infrared Spectrum ◽

Supercritical Water ◽

Density Effect ◽

Dynamics Simulation ◽

Medium Density ◽

Density Region

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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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Infrared Spectrum ofp-Benzoquinone in Water Obtained from a QM/MM Hybrid Molecular Dynamics Simulation

The Journal of Physical Chemistry A ◽

10.1021/jp027747r ◽

2003 ◽

Vol 107 (41) ◽

pp. 8638-8647 ◽

Cited By ~ 53

Author(s):

Marco Nonella ◽

Gerald Mathias ◽

Paul Tavan

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Infrared Spectrum ◽

Dynamics Simulation

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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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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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A molecular dynamics simulation study on solubility behaviors of polycyclic aromatic hydrocarbons in supercritical water/hydrogen environment

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2020.05.084 ◽

2021 ◽

Vol 46 (3) ◽

pp. 2899-2904 ◽

Cited By ~ 1

Author(s):

Weijing Ding ◽

Jinwen Shi ◽

Wenwen Wei ◽

Changqing Cao ◽

Hui Jin

Keyword(s):

Molecular Dynamics ◽

Polycyclic Aromatic Hydrocarbons ◽

Molecular Dynamics Simulation ◽

Supercritical Water ◽

Simulation Study ◽

Aromatic Hydrocarbons ◽

Dynamics Simulation ◽

Hydrogen Environment ◽

Polycyclic Aromatic ◽

Water Hydrogen

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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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