A study on melting process of perylene using molecular dynamics simulation

Peyvasteh, M; Setayeshi, S; Vaez Zadeh, M; Afzal Zadeh, R

A study on melting process of perylene using molecular dynamics simulation

Authors

M Peyvasteh

S Setayeshi

M Vaez Zadeh

R Afzal Zadeh

Abstract

Melting process of perylene is investigated using molecular dynamics simulation. Some of thermodynamic properties such as potential energy and transition order parameter are calculated as a function of temperature in the range of 500 K-600 K. These calculations are performed by two different methods in NPT and NVT ensembles. The selected interaction potential is Re-squared and the simulations are performed by LAMMPS (a classic molecular dynamics code). The results show that NPT ensemble is more appropraite for the study of melting process than NVT ensemble and shows a good agreement with experimental melting temperature.

Keywords

molecular dynamics

melting

order parameter

re-squared potential

phase transition

perylene

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