Molecular dynamics calculation of thermodynamic properties of nanostructures

2008 ◽  
Vol 11 (1-2) ◽  
pp. 19-24 ◽  
Author(s):  
I.F. Golovnev ◽  
E.I. Golovneva ◽  
V.M. Fomin
Keyword(s):  
Molecular Dynamics ◽  
Thermodynamic Properties ◽  
Dynamics Calculation

scholarly journals Molecular Dynamics Calculation of the Thermodynamic Properties of Methane

1975 ◽  
Vol 28 (3) ◽  
pp. 315 ◽  
Author(s):  
HJM Hanley ◽  
RO Watts
Keyword(s):  
Molecular Dynamics ◽  
Thermodynamic Properties ◽  
Specific Heat ◽  
Low Temperatures ◽  
Spherically Symmetric ◽  
Method Of Molecular Dynamics ◽  
Experimental Values ◽  
Dynamics Calculation ◽  
Liquid States ◽  
Three Body

Thermodynamic properties of methane in the dense gas and liquid states have been calculated by the method of molecular dynamics. The methane pair interactions were modelled using a spherically symmetric m-6-8 potential, and the most significant three-body and quantum effects were included. Agreement between calculated and experimental values for the energy and pressure is generally good except at low temperatures and high densities. The specific heat at constant volume is also briefly discussed.

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