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A Chemo-Mechanical Model of Diffusion in Reactive Systems

1
Chair of Solid Mechanics, Faculty IV, Department of Mechanical Engineering, University of Siegen, Paul-Bonatz-Str. 9-11, 57076 Siegen, Germany
2
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; https://doi.org/10.3390/e20020140
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)
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Abstract

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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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).
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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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