Modeling and simulation of hydrogel swelling under strong non-equilibrium conditions using the phase-field and phase-field crystal methods

由于水凝胶的体积和整体行为依赖于局部电场、浓度变化和机械变形，因此在催化和分离过程、化学传感器和医学应用中具有巨大的潜力。因此，了解它们的动力学对于针对特定目标应用的水凝胶的有效开发至关重要。虽然已经建立了描述水凝胶行为的模型，但它们主要是针对大范围的，还不能解决强非平衡条件下的水凝胶行为。本项目旨在开发一个完全能够在微观和分子尺度上解决非平衡动力学的尺度桥接数学模型。该模型将基于相场方法和相场晶体方法，相场方法和相场晶体方法将能够在分子尺度上描述水凝胶的动力学。为了实现这一目标，计划与SPP 1259内部和外部的其他研究小组进行强有力的合作，以实验结果校准模型，并为未来的实验研究提供有趣的参数范围。

Hydrogels have great potential for use in catalysis and seperation processes, chemical sensors, and medical applications, as their volume and overall behavior is dependent on local electric fields, concentration changes, and mechanical deformations. Thus, understanding their dynamics is vital for the efficient development of hydrogels for specific target applications. While there are already established models for describing aspects at hydrogel behavior, they are primarily intended for large scales and do not yet resolve hydrogel behavior under strong nonequilibrium conditions. This project intends to develop a scale-bridging mathematical model fully capable of resolving the non-equilibrium dynamics at the microscale and molecular scales. This model will be based on the phase-field method, for which a first model description has already been developed in the initial project phase, as well as on the phase-field crystal method, which will be capable of describing the dynamics of hydrogels at the molecular scale.To achive this goal, strong cooperations are planned with other research groups both within and without the SPP 1259 to calibrate the model with experimental results and to provide experimental groups with interesting parameter regimes for future experimental studies.