Molecular dynamic simulation and equation of state of Lennard-Jones chain fluids

1998 ◽  
Vol 15 (5) ◽  
pp. 544-551 ◽  
Author(s):  
Jaeeon Chang ◽  
Hwayong Kim
Keyword(s):  
Equation Of State ◽  
Molecular Dynamic Simulation ◽  
Molecular Dynamic ◽  
Dynamic Simulation ◽  
Lennard Jones ◽  
Chain Fluids

Graphene on Cu(111) at the nonzero temperatures: Molecular dynamic simulation

2017 ◽  
Vol 31 (31) ◽  
pp. 1750289
Author(s):  
A. V. Sidorenkov ◽  
S. V. Kolesnikov ◽  
A. M. Saletsky
Keyword(s):  
Binding Energy ◽  
Molecular Dynamic Simulation ◽  
Molecular Dynamic ◽  
Dynamic Simulation ◽  
Linear Thermal Expansion ◽  
Graphene Monolayer ◽  
Average Binding Energy ◽  
Lennard Jones ◽  
Wide Range ◽  
Binding Distance

We present results of molecular dynamic simulation of continuous graphene monolayer on Cu(111). In this paper, we investigate the dependencies of the average binding energy and the average binding distance on the temperature. The interaction between carbon and copper atoms was described by Lennard-Jones potential. It is shown that the binding energy practically remains constant in a wide range of temperatures 0–800 K. However, in the same temperature range, the binding distance of graphene on Cu(111) surface has a linear dependence on temperature. The dependence of the linear thermal expansion coefficient of the binding distance on Lennard-Jones parameters has been calculated. We suggest a simple theoretical model to explain this dependence qualitatively.

Sign in / Sign up

Export Citation Format

Share Document