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2001•The Journal of Chemical PhysicsRequires access

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

Yooko Tsuchiya, Hiromi Hasegawa, Tetsusirou IWATSUBO

Open publisher page 49 citations

Abstract

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.

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What this paper is about

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.

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OpenAlex reports 49 citations for this work. Citation counts describe recorded attention and do not establish research quality.

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Available abstract

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.

Key concepts: Molecular dynamics, Melting point, Thermodynamics, Phase boundary, Radial distribution function, Function (biology), Periodic boundary conditions, Transformation (genetics)

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