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A continuum-based, three-dimensional and electro-chemo-mechanical (ECM) model for a hydrated polymer membrane is presented. Different effects are taken into account: (i) mechanics, (ii) water uptake, (iii) ion transport, and (iv) electrostatics. The dissipation inequality drives the choice of the suitable constitutive equations of the multi-physics theory. In the mechanical field, an additive decomposition of the deformation gradient in (i) a distortion part, related to the ion motion, and (ii) an elastic part, is assumed. The multi-field model is numerically solved within the finite element framework. Time-dependent simulations are performed by using the commercial tool COMSOL Multiphysics. Furthermore, two closed form solutions are obtained by using (i) a one-dimensional reduced model and (ii) an approach based on the bar theory with an electro-chemical distortion field.
Furthermore, the chemo-electro-mechanical equilibrium of a hydrogel depends on the chemical composition of the gel and the surrounding solution bath. Due to the presence of bound charges in the hydrogel, this system can be understood as an osmotic cell where differences in the concentration of mobile ions in the gel and solution domain lead to an osmotic pressure difference.
In the present work, a continuum-based numerical model is presented in order to describe the time-dependent swelling behavior of hydrogels. The numerical model is based on the Theory of Porous Media and captures the fluid-solid, fluid-ion and ion-ion interactions. As a direct consequence of the chemo-electro-mechanical equilibrium, the corresponding boundary conditions are defined following the equilibrium conditions. For the interaction of the hydrogel with surrounding mechanical structures, also respective jump condtions are formulated. Finaly, numerical results of the time-dependent behavior of a hydrogel-based chemo-sensor will be presented.
The mechanical properties of the individual CNTs are investigated by using a modified structural molecular mechanics approach. This is done by calculating the properties of a truss-beam element framework representing the CNT with the help of a chemical force field.
Furthermore, we also investigate the interactions of CNTs arranged in basic CNT assemblies, mimicking the ones in a simple CNT fiber. We consider the van-der-Waals interactions in the structure and calculate the potential surface of the CNT assemblies.
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