We investigate whether phase-field models successfully used in materials science for describing polycrystalline solidification can be adopted for biological crystallization processes. During biomineralization hierarchically structured organic-inorganic biocomposites of unique mechanical properties form, where the unique properties originate from the microstructure. Examples for biomineralization are the formation of bones, teeth, kidney stones, and deposition of cholesterol on the walls of blood vessels, or the creation of diatom and mollusk shells, and coral-skeletons. We have promising results in the case of the shells of molluscs (bivalves, gastropods, and cephalopods) and plan to extend the work for modeling the polycrystalline microstructure of coral skeletons and other cases of biomineralization..This investigation is being performed in cooperation with experimental scientists at the Center for Molecular Bioengineering of the Technische Universität Dresden, Germany and the University of Wisconsin, USA.
Computational materials science is an essential ingredient of knowledge based materials design. Analyzing the solidification/crystallization of metals, polymers, plastics, and composites, efficient modeling tools have been worked out in the past decades for describing complex solidification processes and the evolution of microstructure. A method of choice in this area is a specific version of the phase-field model developed by our team that captures crystallization by using appropriate order parameters such as the phase-field that monitors the structural changes, the concentration field representing the local composition, and the orientation field that reflects the local crystallographic orientation. This technique will be applied to address various aspects of biological crystallization processes.
Although the planned work qualifies as fundamental research, besides its scientific interest, the knowledge gained may contribute to the developing environment-friendly ambient temperature technologies for producing hierarchically structured composites.
The applicant should win a PhD scholarship or MTA Young Researcher scholarship. The successful applicant will work as part of our small team, using our CPU and/or high-end GPU clusters.
The planned work will be supported by an NKFIH "Frontline" Research Excellence Project of title "Modeling crystal morphology at various length scales: From atomic scale to biological systems".
For background information see papers at: http://www.phasefield.hu
Requirements: statistical physics of phase transitions, ability to develop computer codes, programming for CPU and/or GPU clusters. Experience in numerical solving of coupled stochastic partial differential equations is preferable; English and/or Hungarian language