Equation of state of the H2O, CO2, and H2O–CO2 systems up to 10 GPa and 2573.15K: Molecular dynamics simulations with ab initio potential surface

2006 ◽  
Vol 70 (9) ◽  
pp. 2311-2324 ◽  
Author(s):  
Zhenhao Duan ◽  
Zhigang Zhang
Keyword(s):  
Molecular Dynamics ◽  
Equation Of State ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Potential Surface ◽  
Dynamics Simulations

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.

Ab initio molecular dynamics simulations for thermal equation of state of B2-type NaCl

2008 ◽  
Vol 103 (2) ◽  
pp. 023510 ◽  
Author(s):  
Shigeaki Ono ◽  
John P. Brodholt ◽  
Dario Alfè ◽  
Maria Alfredsson ◽  
G. David Price
Keyword(s):  
Molecular Dynamics ◽  
Equation Of State ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Thermal Equation ◽  
Thermal Equation Of State ◽  
Dynamics Simulations
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