Thermal conductivity of ethanol
Description
We present a factorization of the Ewald sum permitting efficient computation of the reciprocal space part of the molecular representation for the heat flux vector. We use the derived expression to evaluate thermal conductivity of a model of ethanol at several near-ambient state points.
| Collections | ANU Research Publications |
|---|---|
| Date published: | 2005 |
| Type: | Journal article |
| URI: | http://hdl.handle.net/1885/80002 |
| Source: | Journal of Chemical Physics |
| DOI: | 10.1063/1.2102867 |
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| File | Description | Size | Format | Image |
|---|---|---|---|---|
| 01_Petravic_Thermal_conductivity_of_2005.pdf | 371.35 kB | Adobe PDF | Request a copy |
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