Computational modeling of degradation and recovery processes of self-healing functional materials

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Self-healing materials are very interesting for many applications due to their ability to repair structural damage and, thus, to regain their mechanical stability and properties. For self-healing functional materials, in addition to the structural repair, ideally the functionality should also be recovered. The design of such materials is very challenging and can benefit from computational studies of the self-healing process and of the functionality down to the molecular level. In this context, a large toolset of theoretical and simulation methods will be applied in this project to understand the degradation and recovery of various self-healing functional materials. The employed methods cover a range of relevant spatial and temporal scales: From larger-scale dynamical processes and structural properties (molecular dynamics and molecular mechanics calculations) to the molecular level (quantum chemical and hybrid quantum chemical-molecular mechanical calculations). The systems of investigation are chosen in close collaboration with the experimental projects of this research unit. The overall objective of the project is the modelling and exploring the underlying mechanisms leading to degradation, thereby aiding the synthesis-oriented projects in identifying possibilities either to avoid degradation or to regenerate the material and the functionality. In particular, spectroscopic observables will be simulated such as UV/vis, Raman or 2D-correlation spectra which are used in the experimental investigations of self-healing processes. Eventually, general structure-property relationships will be revealed for functional self-healing materials which can help aiding the design of those materials.