From all-atom vision to molecular pairwise-interactions: The mean-field approach in molecular alloys

A. Marbeuf; Ll Casas; E. Estop; D. Mikälitchenko

doi:https://doi.org/10.1016/S0022-3697(02)00413-4

From all-atom vision to molecular pairwise-interactions: The mean-field approach in molecular alloys

A. Marbeuf, Ll Casas, E. Estop, D. Mikälitchenko

Department of Geology

Research output: Contribution to journal › Article › Research › peer-review

Abstract

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. © 2003 Elsevier Science Ltd. All rights reserved.

Original language	English
Pages (from-to)	827-832
Journal	Journal of Physics and Chemistry of Solids
Volume	64
DOIs	https://doi.org/10.1016/S0022-3697(02)00413-4
Publication status	Published - 1 May 2003

Keywords

A. Mixed crystals
C. Lattice energy
D. Thermodynamic properties

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title = "From all-atom vision to molecular pairwise-interactions: The mean-field approach in molecular alloys",

abstract = "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. {\textcopyright} 2003 Elsevier Science Ltd. All rights reserved.",

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T1 - From all-atom vision to molecular pairwise-interactions: The mean-field approach in molecular alloys

AU - Marbeuf, A.

AU - Casas, Ll

AU - Estop, E.

AU - Mikälitchenko, D.

PY - 2003/5/1

Y1 - 2003/5/1

N2 - 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. © 2003 Elsevier Science Ltd. All rights reserved.

AB - 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. © 2003 Elsevier Science Ltd. All rights reserved.

KW - A. Mixed crystals

KW - C. Lattice energy

KW - D. Thermodynamic properties

U2 - https://doi.org/10.1016/S0022-3697(02)00413-4

DO - https://doi.org/10.1016/S0022-3697(02)00413-4

M3 - Article

VL - 64

SP - 827

EP - 832

ER -