From all-atom vision to molecular pairwise-interactions: the mean-field approach in molecular alloys
Journal of Physics and Chemistry of Solids(2003)
摘要
The pairwise-interaction model for molecular alloys has been improved by using all-atom potential functions. Both descriptions have been correlated under a more general approach, the mean-field. Expressions for the excess internal energy have been obtained. Two sources of non-thermodynamical regularity arose: the differences in the geometry and chemical nature of the molecules and the non-transferability of the interaction potentials from pure components to alloys. The p-dichlorobenzene (1,4-C6H4Cl2)/p-dibromobenzene (1,4-C6H4Br2) molecular system has been used to illustrate the theoretical treatments.
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关键词
A. Mixed crystals,C. Lattice energy,D. Thermodynamic properties
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