Overall Scientific Challenge
The overall scientific challenge for Thrust 1 is to develop the fundamental computational and experimental science to guide the development of hierarchical materials that exhibit designed optical and magnetic properties not attainable in current materials. Thrust 1 will develop the fundamental science from which new functional materials with collective response will emerge. It will build upon existing expertise in crystal growth, synthesis of functionalized nanoparticles, and directed self-assembly of 3D structures to control and modify the collective magnetic and optical properties exhibited by structures ranging from Angstroms in atom-based structures to hundreds of nanometers. The overall goal of this thrust is to create the knowledge needed to assemble 3D structures in a controlled and predictive fashion, applying theory and modeling to deliberately alter their properties, and developing the ability to assemble nanoparticle building blocks into hierarchically organized 3D structures with targeted optical and magnetic properties.
The collective properties specifically targeted in these assembled hierarchical materials are magnetism/multiferroic behavior and optical properties. These materials have applications ranging from permanent magnets and multiferroic systems to phosphors, scintillation detectors, lasers, and nonlinear optics. Quantum mechanics calculations will estimate optical and magnetic properties by interrogating band structures, energy levels, energetics and structural stability of the building blocks and interfaces, and molecular dynamics will guide the assembly of larger scale structures with the desired properties. Hierarchical structures will be assembled using small, functional building blocks to create 3D crystal structures exhibiting bulk properties such as long-range magnetic order or unique optical properties. These building blocks can be classified according to their size into two main groups: (1) at the smallest scale, assembled structures with atoms as building blocks will determine the observed intrinsic properties; and (2) at larger scales, using nanoparticles as building blocks with their own intrinsic properties, new 3D crystal structures will be assembled with collective behavior unachievable with a single particle. These assemblies in turn can be scaled to the bulk or mesoscale. Results from simulations will inform the design of second generation materials in advanced years of the project.
Publications (as of September 18, 2018)
- Amir, Fatima (2018). Flexible, All-Solid-State, High-Cell Potential Supercapacitors based on Holey Reduced Graphene Oxide/Manganese Dioxide Nanosheets. Electrochimica Acta. 260(), 944-951.
- zur Loye, Hanno (2018). Unusual Coexistence of Ni(II) and Ni(IV) in the Quadruple Perovskite Ba4Ni2Ir2O12 Containing Ir2NiO12 Mixed Metal-Cation Trimers. Inorganic Chemistry. 57, 2973-2976
- Foulger, Stephen. Design rules for carbazole derivatized n-alkylmethacrylate polymeric memristors. Journal of Materials Chemistry C. 6, 2533-2545.
- Fellows, Benjamin D.; Sandler, Sarah; Livingston, Jacob; Fuller, Kristin; Nwandu, Lotanna; Timmins, Sarah; Lantz, Kayla A.; Stefik, Morgan; Mefford, O. Thompson (2018). Extended LaMer Synthesis of Cobalt-Doped Ferrite. IEEE Magnetic Letters. 9.
- Garashchuk, Sophya. Theoretical Assessment of the Nuclear Quantum Effects onPolymer Crystallinity via Perturbation Theory and Dynamics. Journal of Chemical Theory and Computation. (submitted)
- Albarran, Guadalupe; Rassolov, Vitaly; Schuler, Robert (2018). OH Radical as a Probe of the Spin Polarizability in 1- and 2-Naphthol. Journal of Physical Chemistry A, 122(16), 4015-4022
- Zhang, Qingfeng; Wang, Hui (2018). Mechanistic Insights on Plasmon-Driven Photocatalytic Oxidative Coupling of Thiophenol Derivatives: Evidence for Steady-State Photoactivated Oxygen. The Journal of Physical Chemistry C, 122(10), 5686-5697
- Chen, Long ; Zhang, Guolin; Fu, Xiaoqi; Wang, Hui (2018). Cellulose Microfiber-Supported TiO2Ag Nanocomposites: A Dual-Functional Platform for Photocatalysis and in situ Reaction Monitoring. Industrial and Engineering Chemistry Research, 57(12), 4277-4286
Conference Papers or Presentations (as of April 18, 2018)
- Amir, Fatima; Conference Presentation, Published, Metal oxidesgraphene oxide hybrid composites for high performance supercapacitors, SERMACS, 2017. Charlotte, NC
- Amir, Fatima; Conference Presentation, Submitted, Fabrication of Metal Organic Framework Flexible All Solid State Supercapacitors By Electrophoretic Deposition, The Electrochemical Society Meeting (ECS), 2018. Seattle, WA
- Stevens, Jessica; Gelabert, Maria; Conference Presentation, Published, Exploring Variables in Aqueous Synthesis of Zinc Oxide Nanoparticles, Southeastern Meeting of the American Chemical Society 2017, 2017. Charlotte, NC
- Kittikhunnatham, Preecha; Som, Bozumeh; Shimizu, Linda; Greytak, Andrew; Conference Presentation, Published, Fluorescence polarization measurements to probe alignment of a bithiophene dye in one-dimensional channels of self-assembled phenylethynylene bis-urea macrocycle crystals (final paper number: 636), Southeast Regional Meeting of the American Chemical Society, 2017. Charlotte, NC
- Greytak, Andrew; Presentation, Published, Assembling the future through control of nanoscale interfaces, Physics Colloquium, University of South Carolina, 2018. Columbia, SC
Book Chapters (as of April 18, 2018)
- Garashchuk, Sophya (2018). Adaptable Gaussian Bases for Quantum Dynamics of the Nuclei. Eva Perlt. Basis Sets in Computational Chemistry. Springer. (submitted)