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

自修复材料由于其修复结构损伤的能力，从而恢复其机械稳定性和性能，因此在许多应用中非常有趣。对于自愈功能材料，除了结构修复外，理想情况下还应恢复功能。这种材料的设计非常具有挑战性，可以从自我修复过程的计算研究和分子水平的功能中受益。在此背景下，本项目将应用大量的理论和模拟方法来了解各种自修复功能材料的降解和恢复。所采用的方法涵盖了一系列相关的空间和时间尺度：从更大规模的动态过程和结构特性（分子动力学和分子力学计算）到分子水平（量子化学和混合量子化学-分子力学计算）。调查系统的选择与本研究单位的实验项目密切合作。该项目的总体目标是建模和探索导致退化的潜在机制，从而帮助以综合为导向的项目确定避免退化或再生材料和功能的可能性。特别是，光谱观测将被模拟，如UV/vis，拉曼或2d相关光谱，用于自我修复过程的实验研究。最终，将揭示功能自愈材料的一般结构-性能关系，从而有助于这些材料的设计。

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.