Prediction of the melting point of n-alkanes using the molecular dynamics method

We report the melting point of normal alkanes, from molecular dynamics calc ulations using the NPT ensemble. From the radial distribution function refl ecting the arrangement of carbons, the solid-liquid phase transformation wa s identified in calculating a melting point in good agreement with the meas ured value. The effectiveness of periodic boundary conditions in the molecu lar dynamics calculations was also confirmed. (C) 2001 American Institute o f Physics.