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- W2103608082 abstract "We compute the melting curve of n-octane using Molecular Dynamics simulations with a realistic all-atom molecular model. Thermodynamic integration methods are used to calculate the free energy of the system in both the crystalline solid and isotropic liquid phases. The Gibbs–Duhem integration procedure is used to calculate the melting curve, starting with an initial point obtained from the free energy calculations. The calculations yield quantitatively accurate results: in the pressure range of 0–100 MPa, the calculated melting curve deviates by only 3 K from the experimental curve. This deviation falls just within the range of uncertainty of the calculations." @default.
- W2103608082 created "2016-06-24" @default.
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- W2103608082 date "1999-07-22" @default.
- W2103608082 modified "2023-10-02" @default.
- W2103608082 title "Numerical prediction of the melting curve of <i>n</i>-octane" @default.
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- W2103608082 doi "https://doi.org/10.1063/1.479409" @default.
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