Construction of a phase diagram for binary helium-methane mixture using Peng-Robinson equation of state and the molecular dynamics simulations

2020 ◽  
Author(s):  
Victor L. Malyshev ◽  
Elena F. Moiseeva
Keyword(s):  
Molecular Dynamics ◽  
Phase Diagram ◽  
Equation Of State ◽  
Molecular Dynamics Simulations ◽  
Methane Mixture ◽  
Dynamics Simulations ◽  
Robinson Equation

Estimation of the Chemical Potential and the Activity of NaCl in Molten DyCl3-NaCl by Molecular Dynamics Simulation

1998 ◽  
Vol 53 (8) ◽  
pp. 655-658
Author(s):  
Masanori Sakurai ◽  
Ryuzo Takagi ◽  
Ashok K. Adyaa ◽  
Marcelle Gaune-Escard
Keyword(s):  
Molecular Dynamics ◽  
Phase Diagram ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Chemical Potential ◽  
Dynamics Simulation ◽  
Dynamics Simulations ◽  
Positional Data ◽  
Liquidus Temperatures

Abstract Molecular dynamics simulations of molten DyCl3-NaCl were carried out at liquidus temperatures of the phase diagram. The chemical potential and the activity of NaCl was successfully estimated with the method proposed by Powles et al., which requires only positional data of the ions at the temperatures in question.

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