scholarly journals Equation of state of a seven-dimensional hard-sphere fluid. Percus–Yevick theory and molecular-dynamics simulations

2004 ◽  
Vol 120 (19) ◽  
pp. 9113-9122 ◽  
Author(s):  
Miguel Robles ◽  
Mariano López de Haro ◽  
Andrés Santos
Keyword(s):  
Molecular Dynamics ◽  
Equation Of State ◽  
Molecular Dynamics Simulations ◽  
Hard Sphere ◽  
Hard Sphere Fluid ◽  
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.

scholarly journals Arrested dynamics of the dipolar hard sphere model

Soft Matter ◽  
2020 ◽  
Vol 16 (1) ◽  
pp. 170-190 ◽  
Author(s):  
Luis F. Elizondo-Aguilera ◽  
Ernesto C. Cortés-Morales ◽  
Pablo F. Zubieta Rico ◽  
Magdaleno Medina-Noyola ◽  
Ramón Castañeda-Priego ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Hard Sphere ◽  
Theoretical Calculations ◽  
Model System ◽  
Hard Sphere Model ◽  
Dipole Potential ◽  
Sphere Model ◽  
Rigid Spheres ◽  
Dynamics Simulations

We report the results of molecular dynamics simulations and theoretical calculations concerning various dynamical arrest transitions in a model system consisting in N (soft core) rigid spheres interacting through a truncated dipole–dipole potential.

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
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