Numerical prediction of the melting curve of n-octane
Description
Citation
| Title | Numerical prediction of the melting curve of n-octane |
| Author(s) | J. Polson, D. Frenkel |
| Journal | Journal of Chemical Physics |
| Date | 1999 |
| Volume | 111 |
| Issue | 4 |
| Start page | 1501 |
| End page | 1510 |
| 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. (C) 1999 American Institute of Physics. [S0021-9606(99)52128-4]. |
| ISSN | 0021-9606 |
| Use/Reproduction | Contact Publisher |
| Text | http://www.islandscholar.ca/scholartest/download_ds/ir:ir-batch6-1744/PDF |
Using APA 6th Edition citation style.
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