Thermophysical Properties and Angular Jump Dynamics of Water: A Comparative DFT and DFT-Dispersion-Based Molecular Dynamics Study

2020 ◽  
Vol 124 (29) ◽  
pp. 6039-6049 ◽  
Author(s):  
Adyasa Priyadarsini ◽  
Sathish Dasari ◽  
Bhabani S. Mallik
Keyword(s):  
Molecular Dynamics ◽  
Thermophysical Properties ◽  
Jump Dynamics

Liquid dibromomethane under pressure: a computational study

2021 ◽  
Vol 23 (4) ◽  
pp. 2964-2971
Author(s):  
Bernadeta Jasiok ◽  
Mirosław Chorążewski ◽  
Eugene B. Postnikov ◽  
Claude Millot
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Thermophysical Properties ◽  
Computational Study ◽  
Thermal Expansivity ◽  
Dynamics Simulations ◽  
Isobaric Thermal Expansivity

Thermophysical properties of liquid dibromomethane are investigated by molecular dynamics simulations between 268 and 328 K at pressures up to 3000 bar. Notably, the isotherms of the isobaric thermal expansivity cross around 800 bar.

Molecular Dynamics Studies of Thermophysical Properties of Supercritical Ethylene

1999 ◽  
Vol 13 (3) ◽  
pp. 351-354 ◽  
Author(s):  
Obika C. Nwobi ◽  
Lyle N. Long ◽  
Michael M. Micci
Keyword(s):  
Molecular Dynamics ◽  
Thermophysical Properties
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