Collaborative Research: Organized Nanochannel Materials from Biomolecular Magnetic Organic Frameworks-

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Non-technical descriptionControlled transport of biomolecular ingredients during nanoscale filtration of solutions is a vital task for many applications in fine chemistry, pharmaceutical research, drug delivery, and other sophisticated purification and materials making processes. To date, random morphologies and poorly controlled porosity of paper-based materials have significantly prevented tailoring biomolecular transport and catalytic phenomena. Current bio-derived and synthetic materials possess random porous morphologies with wide distributions of functionalities and porosities that compromise their effective molecular transport and biocatalytic activity, especially in relationship to enantiotropic biological compounds. Therefore, deeper understanding of potentially strong and flexible membranes with long-range ordered low-dimensional structural elements is required to advance the fundamental knowledge of novel nanoporous bio-derived materials with inclusion of novel open pore organized materials with controlled and responsive channel organization. For this purpose, we suggest using peptide segments with well-defined ability for selective interactions including chiral-related transport and magnetic clusters/atoms for coordination of open unit cells with molecular pore dimensions. Moreover, external magnetic field can be explored to create larger-scale responsive materials with transport properties directed by its direction and strength. Experimental research will be guided and assisted by machine learning and computational approaches. Finally, the research project will provide interdisciplinary training to graduate and undergraduate students with diverse backgrounds in experimental and computational biomaterials science for advanced material and biomolecular industry.Technical descriptionThis proposal will consider novel classes of organized nanochannel biomolecular nanomaterials for understanding the design principles of efficient organized gel-like adaptive materials with enhanced porosity dimension and topological control, materials and energy transport, chiral biomolecules selection and storage/release, and prospective chiral biocatalytic templates. Numerous critical issues must be addressed in order to establish principles of assembly of low-defect bio-metal-organic frameworks (MOFs) such as problems with limited unit sizes and pores due to the very short peptide sequences, small pore sizes, limited symmetries achievable, and high concentration of defects for directional and responsive loading, transport or potential for enantiotropic selection and biocatalytical abilities. The major novel units that the team will synthesize, design, and study are biomolecular magnetic organic frameworks (BiMOFs) based upon biologically encoded peptides with metal-binding terminal groups for coordination with magnetic ions/clusters. The key fundamental question to be addressed is how the guided co-assembly of functional biomolecular elements can be introduced as a tool for directed construction of large-scale organized hierarchical materials with stable and precisely controlled morphology of pore dimensions, channel topology, continuity, and chirality, and adaptive ionic and mass/energy transport properties. Design of biologically encoded magnetic bio-framework unit cells and biomolecular crystals of different symmetries and dimensions will be explored via site-specific metal-peptide coordination with tailored unit cell parameters, pore dimensions, channel dimensionalities, magnetic moment configuration, pores and microcrystal stability, and restructuring abilities of large-sized pores with biomolecular selectivity and chirality. The experimental work will be guided by theory, machine learning, and large-scale molecular simulations to understand the underlying scientific principles. The proposed research will leverage multi-scale modeling and machine learning powered by experimental verification to develop “technology-specific” rules for the design and assembly of robust but adaptive nanochannel BiMOF architectures with inherent ability to reconfigure. The work can enhance fundamental understanding of complex trasport phenomena in organized multi-phase nanomaterials with long-range organized assembly of nanocrystals and nanosheets. Finally, the PI’s mini-workshops Homecoming Series: Life and Career will be used to facilitate student readiness by interacting with former students and post-docs invited to visit their alma mater who enjoy successful careers in industry, national labs, and academia. This project will provide teaching the integration of experimental, computational, and data science tools; specifically, project-based modules will be designed and incorporated into upper-level courses and distributed through nanoHUB.This project is jointly funded by the Biomaterials (BMAT) and the Metals and Metallic Nanostructures (MMN) Programs of the Division of Materials Research (DMR).This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.