scholarly journals Engineering Model for Predicting the Intradiffusion Coefficients of Hydrogen and Oxygen in Vapor, Liquid, and Supercritical Water based on Molecular Dynamics Simulations

2021 ◽  
Author(s):  
Ioannis N. Tsimpanogiannis ◽  
Samadarshi Maity ◽  
Alper T. Celebi ◽  
Othonas A. Moultos
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Supercritical Water ◽  
Engineering Model ◽  
Water Based ◽  
Dynamics Simulations ◽  
Vapor Liquid

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

RSC Advances ◽  
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.

Equation of state of water based on the SCAN meta-GGA density functional

2020 ◽  
Vol 22 (8) ◽  
pp. 4626-4631 ◽  
Author(s):  
Gang Zhao ◽  
Shuyi Shi ◽  
Huijuan Xie ◽  
Qiushuang Xu ◽  
Mingcui Ding ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Equation Of State ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Density Functional ◽  
State Of Water ◽  
Water Based ◽  
Dynamics Simulations ◽  
Better Than

By ab initio molecular dynamics simulations, the newly developed SCAN meta-GGA functional is proved better than the widely used PBE-GGA functional in describing the equation of state of water.

Solubility of Cellulose in Supercritical Water Studied by Molecular Dynamics Simulations

2015 ◽  
Vol 119 (13) ◽  
pp. 4739-4748 ◽  
Author(s):  
Lasse K. Tolonen ◽  
Malin Bergenstråhle-Wohlert ◽  
Herbert Sixta ◽  
Jakob Wohlert
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Supercritical Water ◽  
Dynamics Simulations
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