Journal of Chemical Physics, Vol.114, No.5, 2484-2488, 2001
Prediction of the melting point of n-alkanes using the molecular dynamics method
We report the melting point of normal alkanes, from molecular dynamics calculations using the NPT ensemble. From the radial distribution function reflecting the arrangement of carbons, the solid-liquid phase transformation was identified in calculating a melting point in good agreement with the measured value. The effectiveness of periodic boundary conditions in the molecular dynamics calculations was also confirmed. (C) 2001 American Institute of Physics.