Genre
- Journal Article
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. (C) 1999 American Institute of Physics. [S0021-9606(99)52128-4].
FOM, Inst Atom & Mol Phys, NL-1098 SJ Amsterdam, Netherlands.; Polson, JM, McGill Univ, Dept Phys, 3600 Univ St, Montreal, PQ H3A 2T8, Canada.
WOODBURY; CIRCULATION FULFILLMENT DIV, 500 SUNNYSIDE BLVD, WOODBURY, NY 11797-2999 USA
AMER INST PHYSICS
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Source type: Electronic(1)
Language
- English
Subjects
- MOLECULAR-DYNAMICS CALCULATIONS
- COMPUTER-SIMULATIONS
- FREE-ENERGY
- SOLID NITROGEN
- MONTE-CARLO SIMULATION
- Physics, Atomic, Molecular & Chemical
- PHASE-EQUILIBRIA
- CHAIN MOLECULES
- HARD SPHEROCYLINDERS
- HIGH-TEMPERATURE
- GIBBS ENSEMBLE