scholarly journals Thermodynamic and dynamical properties of the hard sphere system revisited by molecular dynamics simulation

2019 ◽  
Vol 21 (13) ◽  
pp. 6886-6899 ◽  
Author(s):  
Sławomir Pieprzyk ◽  
Marcus N. Bannerman ◽  
Arkadiusz C. Brańka ◽  
Maciej Chudak ◽  
David M. Heyes
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Hard Sphere ◽  
Large System ◽  
Dynamics Simulation ◽  
Molecular Dynamics Calculations ◽  
Dynamical Properties ◽  
Number Of Particles

Revised thermodynamic and dynamical properties of the hard sphere (HS) system are obtained from extensive molecular dynamics calculations carried out with large system sizes (number of particles, N) and long times.

scholarly journals A comprehensive study of the thermal conductivity of the hard sphere fluid and solid by molecular dynamics simulation

2020 ◽  
Vol 22 (16) ◽  
pp. 8834-8845 ◽  
Author(s):  
Sławomir Pieprzyk ◽  
Arkadiusz C. Brańka ◽  
David M. Heyes ◽  
Marcus N. Bannerman
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Hard Sphere ◽  
Dynamics Simulation ◽  
Hard Sphere Fluid ◽  
Molecular Dynamics Calculations ◽  
Comprehensive Study

Comprehensive molecular dynamics calculations of the thermal conductivity of the hard sphere fluid and solid were performed.

Molecular dynamics simulation of geminal dicationic ionic liquids [Cn(mim)2][NTf2]2 – structural and dynamical properties

2018 ◽  
Vol 20 (1) ◽  
pp. 435-448 ◽  
Author(s):  
Majid Moosavi ◽  
Fatemeh Khashei ◽  
Elaheh Sedghamiz
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulation ◽  
Liquid Phase ◽  
Molecular Basis ◽  
Dynamics Simulation ◽  
Bulk Liquid ◽  
Fundamental Understanding ◽  
Dicationic Ionic Liquids ◽  
Dynamical Properties

The structural and dynamical properties of two dicationic ionic liquids, i.e. [Cn(mim)2][NTf2]2 with n = 3 and 5, have been studied to obtain a fundamental understanding of the molecular basis of the macroscopic and microscopic properties of the bulk liquid phase.

Solvation of cholesterol in different solvents: a molecular dynamics simulation study

2020 ◽  
Vol 22 (3) ◽  
pp. 1154-1167 ◽  
Author(s):  
Khair Bux ◽  
Syed Tarique Moin
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Dimethyl Sulfoxide ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Dynamical Properties ◽  
Dynamics Simulations

Molecular dynamics simulations were applied to an isolated cholesterol immersed in four different solvents of varying polarity, such as water, methanol, dimethyl sulfoxide and benzene, to gain insights into the structural and dynamical properties.

Molecular Dynamics Study of the Structural and Dynamical Properties of Liquid Tetrahydrofuran

1990 ◽  
Vol 45 (11-12) ◽  
pp. 1342-1344 ◽  
Author(s):  
W. Drabowicz
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Radial Distribution ◽  
Distribution Functions ◽  
Dynamics Simulation ◽  
Radial Distribution Functions ◽  
Frequency Spectra ◽  
Autocorrelation Functions ◽  
Dynamical Properties

AbstractA molecular dynamics simulation has been performed to investigate the structural and dynamical properties of liquid tetrahydrofuran. In particular, we have calculated six radial distribution functions, translational and rotational autocorrelation functions and their associated frequency spectra.

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