Maximum entropy methods as the bridge between microscopic and macroscopic theory

DOI10.1007/S10955-016-1587-8zbMATH Open1354.82027arXiv1502.06402OpenAlexW1562801071MaRDI QIDQ343948FDOQ343948

Authors: Jamie M. Taylor 

Publication date: 29 November 2016

Published in: Journal of Statistical Physics (Search for Journal in Brave)

Abstract: This paper investigates a function of macroscopic variables known as the singular potential, building on previous work by Ball and Majumdar. The singular potential is a function of the admissible statistical averages of probability distributions on a state space, defined so that it corresponds to the maximum possible entropy given known observed statistical averages, although non-classical entropy-like objective functions will also be considered. First the set of admissible moments must be established, and under the conditions presented in this work the set is open, bounded and convex allowing a description in terms of supporting hyperplanes, which provides estimates on the development of singularities for related probability distributions. Under appropriate conditions it is shown that the singular potential is strictly convex, as differentiable as the microscopic entropy and blows up uniformly as the macroscopic variable tends to the boundary of the set of admissible moments. Applications of the singular potential are then discussed, and particular consideration will be given to certain free-energy functionals typical in mean-field theory, demonstrating an equivalence between certain microscopic and macroscopic free-energy functionals. This allows statements about L^1-local minimisers of Onsager's free energy to be obtained which cannot be given by two-sided variations, and overcomes the need to ensure local minimisers are bounded away from zero and infinity before taking bounded variations. The analysis also permits the definition of a dual order parameter for which Onsager's free energy allows an explicit representation. Also the difficulties in approximating the singular potential by everywhere defined functions, in particular by polynomials, are addressed with examples demonstrating the failure of the Taylor approximation to preserve shape properties of the singular potential.

Full work available at URL: https://arxiv.org/abs/1502.06402

Recommendations

• Maximum entropy on the mean approach to solve generalized inverse problems with an application in computational thermodynamics
• Statistical analogues of thermodynamic extremum principles
• On the application of maximum entropy to the moments problem
• scientific article; zbMATH DE number 1279829
• On the entropy minimization problem in statistical mechanics

zbMATH Keywords

liquid crystalsmean-field theorymaximum entropy methodsorder parameter constraints

Mathematics Subject Classification ID

Liquid crystals (76A15) Model quantum field theories (81T10) Statistical mechanics of random media, disordered materials (including liquid crystals and spin glasses) (82D30)

Cites Work

• Information Theory and Statistical Mechanics
• Evolution of non-isothermal Landau-de Gennes nematic liquid crystals flows with singular potential
• Title not available (Why is that?)
• Title not available (Why is that?)
• Proximité et dualité dans un espace hilbertien
• Title not available (Why is that?)
• Partially finite convex programming. I: Quasi relative interiors and duality theory
• From microscopic theory to macroscopic theory: a systematic study on modeling for liquid crystals
• Critical points of the Onsager functional on a sphere
• Direct methods in the calculus of variations
• NP-hardness of deciding convexity of quartic polynomials and related problems
• Duality Relationships for Entropy-Like Minimization Problems
• A Composite Plate Theory for Arbitrary Laminate Configurations
• Dual Methods in Entropy Maximization. Application to Some Problems in Crystallography
• The mechanics of rubber elasticity
• Analysis III. Transl. from the German by Silvio Levy and Matthew Cargo
• Equilibrium order parameters of nematic liquid crystals in the Landau-de Gennes theory
• Title not available (Why is that?)
• A Landau-de Gennes theory of liquid crystal elastomers
• Consistency of Moment Systems

Cited In (8)

• Classifying local anisotropy formed by rigid molecules: symmetries and tensors
• The explicit density functional and its connection with entropy maximization
• Rigorous biaxial limit of a molecular-theory-based two-tensor hydrodynamics
• \(\Gamma\)-convergence of a mean-field model of a chiral doped nematic liquid crystal to the Oseen-Frank description of cholesterics
• Hölder regularity and convergence for a non-local model of nematic liquid crystals in the large-domain limit
• Obtaining the thermodynamic relations for the Gibbs ensemble using the maximum entropy method
• Oseen-Frank-type theories of ordered media as the \(\Gamma\)-limit of a non-local mean-field free energy
• An analysis of equilibria in dense nematic liquid crystals

This page was built for publication: Maximum entropy methods as the bridge between microscopic and macroscopic theory

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q343948)