Article (Scientific journals)
Discrete Modeling of Lattice Systems: The Concept of Shannon Entropy Applied to Strongly Interacting Systems
Wallek, Thomas; Pfleger, Martin; Pfennig, Andreas
2016In Industrial and Engineering Chemistry Research, 55 (8), p. 2483-2492
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Keywords :
thermodynamics; molecular
Abstract :
[en] Discrete modeling is a novel approach that uses the concept of Shannon entropy to develop thermodynamic models that can describe fluid-phase behavior. While previous papers have focused on reviewing its theoretical background and application to the ideal-gas model as one limiting case for fluid phases, this paper addresses its application to lattice models for strongly interacting condensed phase systems, which constitute the other limiting case for fluids. The discrete modeling approach is based on the discrete energy classes of a lattice system of finite size, represented by a distribution of discrete local compositions. In this way, the model uses the same level of discretization as classical statistical thermodynamics in terms of its partition functions, yet avoids (1) a priori averaging of local compositions by utilizing a distribution, and (2) confinement to systems of infinite size. The subsequent formulation of the probabilities of discrete energy classes serves as the basis for introducing the concept of Shannon information, equivalent to thermodynamic entropy, and for deriving the equilibrium distribution of probabilities by constrained maximation of entropy. The results of the discrete model are compared to those derived from Monte Carlo simulations and by applying the Guggenheim model of chemical theory. We point out that this applicability of discrete modeling to systems of finite size suggests new possibilities for model development.
Disciplines :
Chemical engineering
Author, co-author :
Wallek, Thomas
Pfleger, Martin
Pfennig, Andreas  ;  Université de Liège > Department of Chemical Engineering > PEPs - Products, Environment, and Processes
Language :
English
Title :
Discrete Modeling of Lattice Systems: The Concept of Shannon Entropy Applied to Strongly Interacting Systems
Publication date :
2016
Journal title :
Industrial and Engineering Chemistry Research
ISSN :
0888-5885
eISSN :
1520-5045
Publisher :
American Chemical Society, Washington, United States - District of Columbia
Volume :
55
Issue :
8
Pages :
2483-2492
Peer reviewed :
Peer Reviewed verified by ORBi
Available on ORBi :
since 16 December 2016

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