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Molecular dynamics of supercritical water using a flexible SPC model
Tahmid I. Mizan
,
Phillip E. Savage
, Robert M. Ziff
Chemical Engineering
Research output
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Contribution to journal
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Article
›
peer-review
98
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Keyphrases
Liquid Water
100%
Molecular Dynamics
100%
Supercritical Water
100%
SPC Model
100%
Experimental Values
60%
Dielectric Constant
40%
Self-diffusivity
40%
Molecular Dynamics Simulation
20%
Long-range Interactions
20%
Power Spectrum
20%
Dynamic Phenomena
20%
Structural Features
20%
Thermodynamic Data
20%
Isotherm
20%
Finite Systems
20%
G-factor
20%
Pair Correlation Function
20%
Bond Angle
20%
Velocity Autocorrelation Function
20%
Supercritical Solution
20%
Rigid Model
20%
Reaction Field Method
20%
Supercritical Condition
20%
Structural Phenomena
20%
Multiple Time Step Method
20%
Chemistry
Molecular Dynamics
100%
Liquid Water
100%
Dielectric Constant
66%
Permittivity
66%
Diffusion
66%
Bond Angle
33%
Pair Correlation Function
33%
Supercritical Condition
33%
Thermodynamics
33%
Molecular Dynamics Simulation
33%
Velocity Autocorrelation Function
33%
Engineering
Experimental Value
100%
Dielectrics
66%
Diffusion
66%
Good Agreement
33%
Reference System
33%
Thermodynamic Data
33%
Power Spectra
33%
Field Method
33%
Harmonics
33%
Supercritical Condition
33%
Autocorrelation Function
33%
Material Science
Liquid Water
100%
Density
66%
Permittivity
66%
Diffusivity
66%
Chemical Engineering
Multiple Time Steps
20%