Thrust 1

Hierarchical Structures with Controlled Optical, Electrochemical and Magnetic Properties

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, electrochemical 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, electrochemical 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, electrochemical 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.

JOURNAL PUBLICATIONS

Year 1

Year 2

Year 3

CONFERENCE PAPERS, POSTERS OR PRESENTATIONS

Year 1

  • Amir, Fatima, Meeting, 2017, Metal Oxidesgraphene Oxide Hybrid Composites for High Performance Supercapacitors, 2017 Southeastern Meeting of the American Chemical Society, Charlotte, NC
  • Peck, Jason; Hanna, James; Amir, Fatima, Presentation, 2018, Fabrication of Metal Organic Framework Flexible All Solid State Supercapacitors By Electrophoretic Deposition, 233rd Electrochemical Society Meeting, Seattle, WA
  • Garashchuk, Sophya, Book Chapter, 2018, Adaptable Gaussian Bases for Quantum Dynamics of the Nuclei, Basis Sets in Computational Chemistry, Eva Perlt, Springer
  • Stevens, Jessica; Gelabert, Maria, Presentation, 2017, Exploring Variables in Aqueous Synthesis of Zinc Oxide Nanoparticles, Southeastern Meeting of the American Chemical Society, Charlotte, NC
  • Todd, Arthur; Gelabert, Maria, Presentation, 2018, Hydrothermal Methods for the Discovery of New Optical Compounds, SC EPSCoR Annual State Conference, Columbia, SC
  • Kittikhunnatham, Preecha; Som, Bozumeh; Gretak, Andrew; Shimizu, Linda, Presentation, 2017, Fluorescence Polarization Measurements to Probe Alignment of a Bithiophene Dye in One-Dimensional Channels of Self-Assembled Phenylethnylene Bis-Urea Macrocycle Crystals, 2017 Southeastern Meeting of the American Chemical Society, Charlotte, NC
  • Greytak, Andrew, Presentation, 2018, Assembling the future through control of nanoscale interfaces Presentation, Physics Colloquium, University of South Carolina, Columbia, SC

Year 2

  • Nguyen, Darien; Amir, Fatima, Poster, 2018, Electrophoretic deposition of Ni3(HITP)2 for supercapacitor electrodes, Southeastern Regional Meeting of the American Chemical Society, Augusta, GA
  • Nguyen, Darien; Amir, Fatima, Presentation, 2018, Metal Organic Framework high performance supercapacitors fabricated by electrophoretic deposition, 2018 Materials Research Society Fall Meeting, Boston, MA
  • Garcia Ponte, Elizabeth, Anderson, Mary Elizabeth, Poster, 2019, Thermoelectric Characterization and Thermostability of Doped-Tetrahedrite Nanoparticles Synthesized by a Modified Polyol Process, American Chemical Society Spring National Meeting, Orlando, FL
  • Mohtasebzadeh, Rahman; Crawford, Thomas, Presentation, 2019, Self-Assembly of magnetic nanoparticles on magnetically-recorded templates with sub-100 nm feature sizes, Joint Magnetism and Magnetic Materials/INTERMAG Conference, Washington, DC
  • Gaster, Cale; Harris, Clifton, Poster, 2018, Characterization of Zinc-doped hematite thin films, Southeastern Regional Meeting of the American Chemical Society, Augusta, GA
  • Greytak, Andrew, Presentation (invited), 2018, Nanoscale interfaces in 0, 1, and 2 dimensions: From core/shell nanocrystals to epitaxial graphene, Southeastern Regional Meeting of the American Chemical Society, Augusta, GA
  • Kittikhunnatham, Preecha; Greytak, Andrew, Presentation, 2019, Preparation of Mn (II) doped CdSe nanowires via diffusion doping, American Chemical Society Spring National Meeting, Orlando, FL
  • Kelley, Mathew; Greytak, Andrew, Presentation, 2018, PbS quantum dot surface chemistry investigated via purification with gel permeation chromatography, American Chemical Society Spring National Meeting, Orlando, FL
  • Lane, Emily; McMillen, Colin; Pienkos, Jared; Wagenknecht, Paul, Poster, 2018, Metal-to-metal charge-transfer in Cp2Ti(C2Fc)2 complexes: What is the impact of replacing Cp with indenyl, Southeastern Regional Meeting of the American Chemical Society, Augusta, GA

Year 3

  • Amir, Fatima, and Wechsler, Sean. Extraordinary cycling stability of pristine nickel hexaaminobenzene MOF supercapacitors. American Physical Society, Denver, CO, 2020.
  • Anderson, Mary. Bottom-up Assembly of Nanomaterials: Thermoelectric Nanoparticles and Surface-Anchored Metal-Organic Frameworks. Chemistry Department Seminar, Colombia, SC, 2019. (Invited Presentation)
  • Anderson, Mary. Bottom-up Assembly of Nanomaterials: Thermoelectric Nanoparticles and Surface-Anchored Metal-Organic Frameworks. MRSEC Research Seminar, State College, PA, 2020. (Invited Presentation)
  • Azami-Ghadkolai, Milad and Bordia, Rajendra. Coupled Numerical and Experimental Optimization of Hierarchical Anisotropic Porosity Electrodes for High Energy Density Batteries. , Columbia, SC, 2019.
  • Bandera, Yura; Foulger, Stephen and Grant, Benjamin. Polymeric Memory Resistive Devices from Poly(n-Alkyl Methacrylate)s as an Artificial Synapse. Southeastern Regional Meeting of the ACS, Savannah, GA, 2020.
  • Bordia, Rajendra and Azami-Ghadkolai, Milad. Processing and Properties of Anisotropic Hierarchical Porous Ceramics for Li-ion Battery Electrodes An Experimental and Numerical Investigation. 44th International Conference and Exposition on Advanced Ceramics and Composites, Daytona Beach, FL, 2020.
  • Bordia, Rajendra and Greenough, Michelle. Hybrid Silicon and Carbon-based Polymers: Processing, Characterization and Properties. XVI European Ceramics Society Conference, Turin, Italy, 2018.
  • Bordia, Rajendra. Analysis and Simulation Guided Processing and Properties of Anisotropic Hierarchical Porous Ceramics. Laboratory for High Performance Ceramics, EMPA, Duebendorf, Switzerland, 2019. (Invited Presentation)
  • Bordia, Rajendra. Analysis and Simulation Guided Processing and Properties of Anisotropic Hierarchical Porous Ceramics. Nagoya Institute of Technology, Nagoya, Japan, 2019. (Invited Presentation)
  • Bordia, Rajendra. Analysis and Simulation Guided Processing and Properties of Anisotropic Hierarchical Porous Ceramics. Universitt Koblenz, Koblenz, Germany, 2019. (Invited Presentation)
  • Bordia, Rajendra. Anisotropic Hierarchical Porous Ceramics for Energy Conversion and Storage. Tohoku University, Sendai, Japan, 2019. (Invited Presentation)
  • Bordia, Rajendra. Engineered Porous Materials: Two Examples Porous Ceramics for Energy Storage and Porous Metallic Biomaterials. Indian Institute of Science, Bangaluru, India, 2019. (Invited Presentation)
  • Bordia, Rajendra. Materials for Energy Storage Key Enabler for Low Carbon Energy Future. Fourth International Conference on Sustainable Energy and Environmental Challenge, Nagpur, India, 2019. (Invited Presentation)
  • Bordia, Rajendra. Mechanics of Processing and Performance of Polymer Derived Ceramic Coatings. Thirteenth Pacific Rim Conference of Ceramic Societies, Okinawa, Japan, 2019. (Invited Presentation)
  • Dey, Bijoy. Classical-wave based simulation of chemical reaction dynamics. Southeastern Regional Meeting of the ACS, Savannah, GA, 2019.
  • Fasana, Christine; Garcia Ponte, Elizabeth and Anderson, Mary. Thermostability Characterization of Tetrahedrite Nanoparticles Synthesized by a Modified Polyol Process. Southeastern Regional Meeting of the ACS, Savannah, Ga, 2019.
  • FitzGerald, Sara. Calculating effective magnetocrystalline anisotropy from ZFC/FC measurements on cobalt ferrite/nickel ferrite core-shell nanoparticles. Frontiers in Biomagnetic particles, Telluride, CO, 2019.
  • Foulger, Stephen; Grant, Benjamin and Bandera, Yura. Polymeric Memristors from n-Alkyl Methacrylate as an Artificial Synapse. Materials Research Society Fall Meeting, Boston, MA, 2019.
  • Gelabert, Maria and Sullivan, Thomas. Research on Thermodynamic-based Discovery of New K-La-Zr-O Compounds. Made in SC Faculty and Research Fellows Conference, Columbia, SC, 2019.
  • Jensen, Mitchel and Anderson, Mary. Tetrahedrite and Cu-Sb-S intermediates synthesized by a modified polyol process. Southeastern Regional Meeting of the ACS, Savannah, GA, 2019.
  • Kolis, Joseph and Kolumbage, Muditha. Hydrothermal crystal growth and characterization of rare earth rhenium and tungsten oxides. American Chemical Society, San Diego, CA, 2019.
  • London, Henry and Wagenknecht, Paul. Effects of CuBr or AgCl coordination on the photochemistry of arylalkynyltitanocenes. Made in SC Faculty and Research Fellows Conference, Columbia, SC, 2019.
  • London, Henry and Wagenknecht, Paul. Effects of CuBr or AgCl coordination on the photochemistry of arylalkynyltitanocenes. Southeastern Regional Meeting of the ACS, Savannah, GA, 2019.
  • MacAlister, Tyler and Anderson, Mary. Reaction Pathway for Tetrahedrite Synthesized by a Modified Polyol Process. Southeastern Regional Meeting of the ACS, Savannah, GA, 2019.
  • McCarthy, Jackson and Wagenknecht, Paul. Ring functionalized D-pi-A titanocenes for use in dye-sensitized solar cells. Southeastern Regional Meeting of the ACS, Savannah, GA, 2019.
  • McCarthy, Jackson and Wagenknecht, Paul. Synthetic Strategies for Anchoring FeII-TiIV Dyes onto TiO2 for use in Dye-Sensitized Solar Cells. Made in SC Faculty and Research Fellows Conference, Columbia, SC, 2019.
  • McCloskey, Blake and Harris, Clifton. Multi-Step Deposition of P-type Metal Chalcogenides as Components of Water Splitting Tandems. Made in SC Faculty and Research Fellows Conference, Columbia, SC, 2019.
  • McCloskey, Blake and Harris, Clifton. Multi-Step Deposition of P-type Metal Chalcogenides as Components of Water Splitting Tandems. Made in SC Faculty and Research Fellows Conference, Columbia, SC, 2019.
  • McCloskey, Blake and Harris, Clifton. Multi-step electrodeposition of p-type metal chalcogenides as components of water splitting tandems. Southeastern Regional Meeting of the ACS, Savannah, GA, 2019.
  • McCormick, MaryJo and Wagenknecht, Paul. The effect of the trifluoropropynyl ligand on emissive platinum complexes. Made in SC Faculty and Research Fellows Conference, Columbia, SC, 2019.
  • McCormick, MaryJo and Wagenknecht, Paul. The effect of the trifluoropropynyl ligand on emissive platinum complexes. Southeastern Regional Meeting of the ACS, Savannah, GA, 2019.
  • McCormick, MaryJo and Wagenknecht, Paul. The effect of the trifluoropropynyl ligand on emissive platinum complexes. Made in SC Faculty and Research Fellows Conference, Columbia, SC, 2019.
  • McCormick, MaryJo and Wagenknecht, Paul. The effect of the trifluoropropynyl ligand on emissive platinum complexes. Southeastern Regional Meeting of the ACS, Savannah, GA, 2019.
  • Mefford, Thompson. Using heparin-coated magnetic nanoparticles to treat neointimal hyperplasia. Spring ACS Meeting, Philadelphia, PA, 2020.
  • Mefford, Thompson. Using heparin-coated magnetic nanoparticles to treat neointimal hyperplasia. Spring ACS Meeting, Philadelphia, PA, 2020.
  • Mefford, Thompson; Fellows, Benjamin, Taylor, Cedric; Fogerty, Anna; Raval, Yash and Tzeng, Tzuen-Rong. Glycoconjugate-Functionalized Magnetic Nanoparticles. National Meeting of the American Chemical Society, Philadelphia, PA, 2020.
  • Mefford, Thompson; Fellows, Benjamin, Taylor, Cedric; Fogerty, Anna; Raval, Yash and Tzeng, Tzuen-Rong. Glycoconjugate-Functionalized Magnetic Nanoparticles. National Meeting of the American Chemical Society, Philadelphia, PA, 2020.
  • Nguyen, Khiem and Wagenknecht, Paul. Effects of replacing Cp with indenyl on metal-to-metal charge-transfer in Cp2Ti(C2Fc)2 complexes. Made in SC Faculty and Research Fellows Conference, Columbia, SC, 2019.
  • Nguyen, Khiem and Wagenknecht, Paul. Effects of replacing Cp with indenyl on metal-to-metal charge-transfer in Cp2Ti(C2Fc)2 complexes. Made in SC Faculty and Research Fellows Conference, Columbia, SC, 2019.
  • Nguyen, Khiem; Lane, Emily and Wagenknecht, Paul. Effects of replacing Cp with indenyl on metal-to-metal charge-transfer in Cp2Ti(C2Fc)2 complexes. Southeastern Regional Meeting of the ACS, Savannah, GA, 2019.
  • Nguyen, Khiem; Lane, Emily and Wagenknecht, Paul. Effects of replacing Cp with indenyl on metal-to-metal charge-transfer in Cp2Ti(C2Fc)2 complexes. Southeastern Regional Meeting of the ACS, Savannah, GA, 2019.
  • Usman, Mohammad and zur Loye, Hanno. Alkali Cobalt Silicate and Germanates Crystallizing in a Porous Three-Dimensional Framework Structure. SC EPSCoR State Conference, Greenville, SC, 2019.
  • Usman, Mohammad and zur Loye, Hanno. Polymorphism and Molten Nitrate Salt-assisted Single Crystal to Single Crystal Ion Exchange in Zeolitic Cesium Ferrogermanate: CsFeGeO4. Southeastern Regional Meeting of the ACS, Savannah, GA, 2019.
  • Usman, Mohammad and zur Loye, Hanno. Molten Flux Synthesis of Complex Transition Metal and Rare Earth Oxides: Crystal Structure, Polymorphism, Optical and Magnetic Properties. SC EPSCoR State Conference, Greenville, SC, 2019.
  • Wagenknecht, Paul. Solar Energy Fossil Fuels Nuclear Energy Is There a Difference. South Carolina Junior Academy of Sciences, Spartanburg, SC, 2019. (Invited Presentation)
  • Wechsler, Sean and Amir, Fatima. Facile fabrication of pristine nickel hexaminobenezne (Ni3(HIB)2) metalorganic framework supercapacitor electrodes via electrophoretic deposition. Southeastern Regional Meeting of the ACS, Savannah, GA, 2019.
  • Wechsler, Sean and Amir, Fatima. High Performance Supercapacitors Based on Pristine Nickel Hexaaminobenzene MOF Electrodes S.C.Wechsler and F.Z. Amir. National Meeting of the American Chemical Society, Philadelphia, PA, 2020.
  • Wechsler, Sean; Schepisi, Isabella and Amir, Fatima. Ni3(HAB)2 MOF high performance supercapacitors fabricated by electrophoretic deposition. Made in SC Faculty and Research Fellows Conference, Columbia, SC, 2019.