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.
Publications (as of May 13, 2019)
Searchable Spreadsheet: may be sorted by Author Last Name, Article Title, Publication Name, Publication Year, MADE in SC Thrust/Research Cluster, or MADE in SC Project Year and includes link to view article online
- 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
- 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
- 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
- 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
- Ferreira, Timothy; Carone, Darren; Huon, Amanda; Herklotz, Andreas; Stoian, Sebastian A.; Heald, Steve M.; Morrison, Gregory; Smith, Mark D.; zur Loye, Hans-Conrad (2018). Ba3Fe1.56Ir1.44O9: A Polar Semiconducting Triple Perovskite with Near Room Temperature Magnetic Ordering. Inorganic Chemistry 57(12), 7362-7371
- Ferreira, Timothy; Smith, Mark D.; zur Loye, Hans-Conrad (2018). A Family of A-Site Cation-Deficient Double-Perovskite-Related Iridates: Ln9Sr2Ir4O24 (Ln = La, Pr, Nd, Sm). Inorganic Chemistry 57(13), 7797-7804
- Jakowski, Jacek; Huang, Jingsong; Sumpter, Bobby G.; Garashchuk, Sophya (2018). Theoretical Assessment of the Nuclear Quantum Effects on Polymer Crystallinity via Perturbation Theory and Dynamics. International J of Quantum Chem, 118(20), e25712
- Li, Guangfang Grace; Wang, Hui (2018). Dealloyed Nanoporous Gold Catalysts: From Macroscopic Foams to Nanoparticulate Architectures. ChemNanoMat 2018, 4, 897–908
- Villarreal, Esteban; Li, Guangfang Grace; Wang, Hui (2018). Carving growing nanocrystals: coupling seedmediated growth with oxidative etching. Nanoscale, 2018, 10, 18457
- DeHaven, Baillie A.; Goodlett, Dustin W.; Sindt, Ammon J.; Noll, Niklas; De Vetta, Martina; Smith, Mark D.; Martin, Corey R.; González, Leticia; Shimizu, Linda S. (2018). Enhancing the Stability of Photogenerated Benzophenone Triplet Radical Pairs through Supramolecular Assembly. J. Am. Chem. Soc., 140(40), 13064-13070
- Chang, Dongsook; Li, Tianyu; Li, Lengwan; Jakowski, Jacek; Huang, Jingsong; Keum, Jong Kahk; Lee, Byeongdu; Bonnesen, Peter V.; Zhou, Mi; Garashchuk, Sophya; Sumpter, Bobby G.; Hong, Kunlun (2018). Selectively Deuterated Poly(ε-caprolactone)s: Synthesis and Isotope Effects on the Crystal Structures and Properties. Macromolecules. 51(22), 9393-9404
- Rice, Allison M.; Dolgopolova, Ekaterina A.; Yarbrough, Brandon J.; Leith, Gabrielle A.; Martin, Corey R.; Stephenson, Kenneth S.; Heugh, Rebecca A.; Brandt, Amy J.; Chen, Donna A.; Karakalos, Stavros G.; Smith, Mark D.; Hatzell, Kelsey B.; Pellechia, Perry J.; Garashchuk, Sophya; Shustova, Natalia B. (2018). Stack the Bowls: Tailoring the Electronic Structure of Corannulene-Integrated Crystalline Materials. Angewandte Chemi-International Edition. 57(35), 11310-11315
- Harris, Clifton; Gaster, Cale; Gelabert, Maria (2019). Reverse Micelles as Templates for the Fabrication of Size-Controlled Nanoparticles: A Physical Chemistry Experiment. J. Chem. Educ. 2019, 96, 3, 565-570
- Sindt, Ammon J.; DeHaven, Baillie A.; McEachern, Jr, David F.; Dissanayake, D. M. M. Mevan; Smith, Mark D.; Vannucci, Aaron K.; Shimizu, Linda (2019). UV-irradiation of self-assembled triphenylamines affords persistent and regenerable radicals. Chem. Sci., 2019, 10, 2670-2677
- Teklu, Alem; Barry, Canyon; Palumbo, Matthew; Weiwadel, Collin; Kuthirummal, Narayanan; Jason Flagg, (2019) Mechanical Characterization of Reduced Graphene Oxide Using AFM. Advances in Condensed Matter Physics, vol. 2019, Article ID 8713965, 13 pages.
- DeHaven, Baillie A.; Liberatore, Hannah K.; Greer, Alexander; Richardson, Susan D.; Shimizu Linda S. (2019). Probing the Formation of Reactive Oxygen Species by a Porous Self-Assembled Benzophenone Bis-Urea Host. ACS Omega 2019 4 (5), 8290-8298
- Sindt, Ammon J.; Smith, Mark D.; Berens, Samuel; Vasenkov, Sergey; Bowers, Clifford R.; Shimizu, Linda S. (2019). Single-crystal-to-single-crystal guest exchange in columnar assembled brominated triphenylamine bis-urea macrocycles. Chem. Commun., 2019,55, 5619-5622
- Usman, Mohammad; Smith, Mark; Kocevski, Vancho; Besmann, Theodore; zur Loye, Hans-Conrad (2020). Complex Cobalt Silicates and Germanates Crystallizing in a Porous Three-Dimensional Framework Structure. CrystEngComm, 22, 1112-1119.
- Nguyen, Darien; Schepisi, Isabella; Amir, Fatima (2019). Extraordinary Cycling Stability of Ni3(HITP)2 Supercapacitors Fabricated by Electrophoretic Deposition: Cycling at 100,000 Cycles. Chemical Engineering Journal, 378, 122150.
- Wechsler, Sean; Amir, Fatima (2020). Superior Electrochemical Performance of Pristine Nickel Hexaaminobenzene MOF Supercapacitors Fabricated by Electrophoretic Deposition. ChemSusChem Communications, 13, 1-6.
CONFERENCE PAPERS, POSTERS OR PRESENTATIONS
Searchable Spreadsheet: may be sorted by Author Last Name, Title, Type, Location, Year, MADE in SC Thrust/Research Cluster, or MADE in SC Project Year
- 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
- 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