Equation of State of Acetic Acid Derived by Molecular-Dynamics Simulations on a Rigid-Molecule Model

1997 ◽  
Vol 70 (8) ◽  
pp. 1795-1804 ◽  
Author(s):  
Yosuke Kataoka ◽  
Mitsuhiro Matsumoto
Keyword(s):  
Molecular Dynamics ◽  
Acetic Acid ◽  
Equation Of State ◽  
Molecular Dynamics Simulations ◽  
Rigid Molecule ◽  
Dynamics Simulations ◽  
Molecule Model

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.

Quantum molecular dynamics simulations of equation of state of warm dense ethane

2016 ◽  
Vol 23 (9) ◽  
pp. 092706
Author(s):  
Chuan-Ying Li ◽  
Cong Wang ◽  
Yong-Sheng Li ◽  
Da-Fang Li ◽  
Zi Li ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Equation Of State ◽  
Molecular Dynamics Simulations ◽  
Quantum Molecular Dynamics ◽  
Dynamics Simulations
Sign in / Sign up

Export Citation Format

Share Document