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A Chemo-Mechanical Model of Diffusion in Reactive Systems

Chair of Solid Mechanics, Faculty IV, Department of Mechanical Engineering, University of Siegen, Paul-Bonatz-Str. 9-11, 57076 Siegen, Germany
Computational Mechanics and Fluid Dynamics, Faculty of Computer Science and Engineering, TH Köln/ University of Applied Science, Claudiusstrasse 1, 58076 Köln, Germany
Author to whom correspondence should be addressed.
Entropy 2018, 20(2), 140;
Received: 24 January 2018 / Revised: 15 February 2018 / Accepted: 16 February 2018 / Published: 22 February 2018
(This article belongs to the Special Issue Phenomenological Thermodynamics of Irreversible Processes)
PDF [31650 KB, uploaded 22 February 2018]


The functional properties of multi-component materials are often determined by a rearrangement of their different phases and by chemical reactions of their components. In this contribution, a material model is presented which enables computational simulations and structural optimization of solid multi-component systems. Typical Systems of this kind are anodes in batteries, reactive polymer blends and propellants. The physical processes which are assumed to contribute to the microstructural evolution are: (i) particle exchange and mechanical deformation; (ii) spinodal decomposition and phase coarsening; (iii) chemical reactions between the components; and (iv) energetic forces associated with the elastic field of the solid. To illustrate the capability of the deduced coupled field model, three-dimensional Non-Uniform Rational Basis Spline (NURBS) based finite element simulations of such multi-component structures are presented. View Full-Text
Keywords: reaction-diffusion systems; chemical reaction; elasticity; multi-component system; finite deformations; phase decomposition; phase field model reaction-diffusion systems; chemical reaction; elasticity; multi-component system; finite deformations; phase decomposition; phase field model

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Weinberg, K.; Werner, M.; Anders, D. A Chemo-Mechanical Model of Diffusion in Reactive Systems. Entropy 2018, 20, 140.

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