The research objective of this award is to use quantum mechanical simulations in combination with Raman spectroscopy to explore and understand how inorganic-organic interfaces contribute to biomaterial deformation mechanics. Despite significant advancements in biomaterial characterization and biomimetic material development, ways to modify interfacial interactions that could lead to changes in biomaterial deformation mechanisms remain unexplored. This award focuses on using quantum mechanical simulations to understand how idealized organic-inorganic interfaces (e.g. tropocollagen-hydroxyapatite) influence biomaterial deformation mechanism. The simulation results will be correlated to the peak shifts in the Raman spectra of deformed and undeformed biomaterial samples. Based on the findings quantum mechanical simulations will be used to examine and predict possible changes in the organic as well as the inorganic constituents that can lead to desired changes in interfacial deformation mechanisms for significant improvements in biomaterial strength. The award results will establish a transformative framework whereas different types of biomimetic morphologies can be analyzed for their effect on mechanical strength and fracture toughness without continuum phenomenological assumptions. The successful completion of research will establish new inorganic-organic interfacial deformation mechanisms that could act as a seed for accelerated development of new structural biomimetic materials. Therefore, the success of this research will pave a new framework that could significantly benefit the biomechanics and life sciences community. Education and outreach activities in this award will focus on integrating award research work with K-12, undergraduate, and graduate educational enhancements. The results of the research will be incorporated in the graduate and undergraduate solid mechanics courses that the principal investigator has been teaching. Rising junior and senior high school women and students from underrepresented communities will be provided opportunities to explore technology, math, and science concepts using hands-on learning during summer time University campus visits
