![Sample our Computer Science journals, sign in here to start your access, latest two full volumes FREE to you for 14 days]({"type":"image" , "src" : "/sda/5928/TOC-Subject-Sample-2021-Computer-Science.jpg"})
Abstract
Molecular dynamics (MD) methods for calculating the melting point of complex molecular and ionic solids and nanoparticles are described. Various approaches for simulating melting and computing the thermodynamic melting point are discussed along with some force fields that have been used in simulations of the melting of molecular and ionic solids. The different structural, energetic and dynamical quantities used to characterize the melting transition are described. The article ends with a discussion of selected examples of melting point calculations of bulk solids and nanoparticles. Pointers on how each method can be implemented in DL_POLY are given.
Acknowledgements
We would like to thank our colleagues Drs P. M. Agrawal, B. M. Rice, D. C. Sorescu, G. F. Velardez, L. Zheng and A. Siavosh-Haghighi who have contributed to various aspects of the work discussed in this article. DLT is grateful the Army Research Office and the Air Force Office of Scientific Research for financial support.