A Combined Quantum Mechanical and Experimental Study of Interfacial Biomaterial Mechanics

该奖项的研究目标是利用量子力学模拟与拉曼光谱相结合，探索和理解无机-有机界面如何促进生物材料变形力学。尽管生物材料表征和仿生材料的发展取得了重大进展，但改变界面相互作用可能导致生物材料变形机制变化的方法仍未被探索。该奖项的重点是使用量子力学模拟来理解理想的有机-无机界面（例如，对流层胶原蛋白-羟基磷灰石）如何影响生物材料的变形机制。模拟结果将与变形和未变形生物材料样品的拉曼光谱峰移相关联。基于这些发现，量子力学模拟将用于检查和预测有机和无机成分的可能变化，这些变化可能导致界面变形机制的预期变化，从而显著提高生物材料的强度。获奖结果将建立一个变革性的框架，而不同类型的仿生形态可以分析其对机械强度和断裂韧性的影响，而无需连续的现象学假设。该研究的成功完成将建立新的无机-有机界面变形机制，为加速新型结构仿生材料的开发奠定基础。因此，这项研究的成功将为生物力学和生命科学界提供一个新的框架。该奖项的教育和推广活动将侧重于将奖项研究工作与K-12、本科和研究生教育加强相结合。研究结果将纳入主要研究者所教授的研究生和本科生固体力学课程。初高中女生和来自代表性不足社区的学生将有机会在暑假期间通过实践学习探索技术、数学和科学概念

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