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

• Applicant: Professorin Dr.-Ing. Heike Emmerich
• Subject Area: Theoretical Chemistry: Molecules, Materials, Surfaces ; Solid State and Surface Chemistry, Material Synthesis
• Term: from 2008 to 2013
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 77780722

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.

• DFG Programme: Priority Programmes
• Subproject of: SPP 1259: Intelligent Hydrogels