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

使用相场和相场晶体方法对强非平衡条件下的水凝胶膨胀进行建模和模拟

• 批准号: 77780722
• 负责人: Professorin Dr.-Ing. Heike Emmerich
• 金额: --
• 依托单位: Gesellschaft für Material- und Prozessoptimierung SimVisOpt mbH
• 依托单位国家: 德国
• 项目类别: Priority Programmes
• 财政年份: 2008
• 资助国家: 德国
• 起止时间: 2007-12-31 至 2012-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/77780722?language=en
• 关键词: Modeling; simulation; hydrogel; swelling; under

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.

水凝胶在催化和分离过程、化学传感器和医疗应用中具有巨大的应用潜力，因为它们的体积和整体行为取决于局部电场、浓度变化和机械变形。因此，了解它们的动力学对于有效开发特定目标应用的水凝胶至关重要。虽然已经建立了用于描述水凝胶行为方面的模型，但它们主要用于大规模，并且尚未解决强非平衡条件下的水凝胶行为。该项目旨在开发一种完全能够解决微观尺度和分子尺度的非平衡动力学问题的尺度桥接数学模型。该模型将基于相场方法（在项目初始阶段就已经开发出第一个模型描述）以及相场晶体方法（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，用实验结果校准模型，并为实验小组提供有趣的参数体系以供未来的实验研究。