This research will develop a strategy for using first principles theory and computation to determine the atomistic details of polymer hydrogel double network structures applicable in the development of scaffold-supported cell therapies to promote cartilage regeneration. Recent advances in first-principles-based molecular simulations that allow the description of systems with 1,000s-millions of atoms with chemical and structural detail at the Materials and Processing Simulation Center in the California Institute of Technology will enable the essential framework to: 1) simulate the critical nano bio-mechanical properties of gel polymer networks, including mechanoregulation, and 2) develop an increased understanding of fundamental mechanisms that regulate in-vivo performance for the development of new/enhanced materials. This work will validate the strategy on prototypical systems and set the stage for important applications in Tissue Engineering. This research is critical to improve our understanding of, and to enhance our ability to emulate the, nano-mechanical properties of natural cartilage. Cartilage has a limited self-repair capacity and traditional therapies for musculoskeletal conditions involving cartilaginous tissue have relied on surgical procedures for full joint replacements when local repair/replacement is not possible; these methods have proven to be ineffective in the long-term. Musculoskeletal conditions remain as one of the major health concerns in the United States imposing a huge economic load on individual/public health care costs, leading to prolonged disabilities and decreased productivity of our workforce, with further socio-economic impact. Engineering/Science students will be recruited for this research and findings incorporated into a course on "Atomistic Simulation of Materials" at Caltech.
