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Molecular Simulation of the Thermal and Transport Properties of Three Alkali Nitrate Salts

Jayaraman, Saivenkataraman and Thompson, Aidan P. and von Lilienfeld, O. Anatole and Maginn, Edward J.. (2010) Molecular Simulation of the Thermal and Transport Properties of Three Alkali Nitrate Salts. Industrial and Engineering Chemistry Research, 49 (2). pp. 559-571.

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Official URL: http://edoc.unibas.ch/53257/

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Abstract

Thermodynamic and transport properties for nitrate salts containing lithium, sodium, and potassium cations were Computed from molecular simulations. Densities for the liquid and crystal phases calculated from simulations were within 4% of the experimental values. A nonequilibrium molecular dynamics method was used to compute viscosities and thermal conductivities. The results for the three salts were comparable to the experimental values for both viscosity and thermal conductivity. Computed heat capacities were also in reasonable agreement with experimental values. The computed melting point for NaNO(3) was within 15 K of its experimental value, while for LiNO(3) and KNO(3), computed melting points were within 100 K of the experimental values. The results show that very small free-energy differences between the crystal and liquid phases can result in large differences in computed melting point. To estimate melting points with an accuracy of around 10 K, simulation methods and force fields must yield free energies with an accuracy of around 0.25 kcal/mol. Tests conducted on a well-studied sodium chloride model indicated negligible dependence of file computed melting point on system size or choice of integration temperature.
Faculties and Departments:05 Faculty of Science > Departement Chemie > Chemie > Physikalische Chemie (Lilienfeld)
UniBasel Contributors:von Lilienfeld, Anatole
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:American Chemical Society
ISSN:0888-5885
Note:Publication type according to Uni Basel Research Database: Journal article
Identification Number:
Last Modified:25 Jan 2017 13:36
Deposited On:25 Jan 2017 13:36

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