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.


. M. Babadi, M.R. Ejtehadi, R. Everaers, J. Comput. Phys., 209, (2006), 770
4. M. Babadi, R. Everaers, M.R. Ejtehadi, J. Chem. Phys.,124,(2006),174708
5. S. Chandrasekhar, (Liquid Crystal), Cambridge University Press, )1992(
6. E. Abrahamsson, S. S. Plotkin, J. Molecular Graphics and Modeling, 28, 2009, 140
7. Mark R. Wilson, J. Chem. Phys.,107,(1997),8654
8. W. H. Moon, H. J. Kim, Ch. H. Choi, Scripta Mater.,56,(2007), 345
9. Y. Qi, T. Cagin, W. L. Johnson, W. A. Goddard, J. Chem. Phys., 115,(2001), 385
10. Y. Hong, L. YongJun, Ch. Min, G. Z. Yuan, “A molecular dynamics study on melting point and specific heat of Ni3Al alloy”, Sci China-Phys Mech Astron,50, (2007),407
11. Y. Wena, Z. Zhua, R. Zhub, G. Shao, Physica E,25,(2004),47

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