Tschumper, G., primary investigator
The Smart MATerial Design, Analysis, and Processing (SMATDAP) Consortium: Building Next-Generation Polymers and the Tools to Accelerate Cost-Effective Commercial Production
Sponsor: Mississippi State University/National Science Foundation
Award Amount: $316,109.00
The research group is working to accurately compute the energetics of host-guest assembly in self-healing materials using quantum mechanical computational methods based on both density functional theory and wave function theory. We are collaborating with experimentalists interested in self-assembled polymeric materials as well as with theoreticians using molecular-scale and coarse-grained methods to model the dynamics of these systems.
Tschumper, G. & Wilkins, D., primary investigators
Modeling and Simulation of Complex Systems (NSF EPSCoR)
Sponsor: MS State Univ/National Science Foundation
Award Amount: $248,646.00
Prof. Greg Tschumper is the Computational Chemistry (CompChem) focus area leader for the state-wide NSF EPSCoR award in MS. Experimental and theoretical chemists from UM, MSU, JSU and MC are collaborating to understand a wide range of complex chemical systems including the discovery of nanomaterials for new sensor technologies, drug delivery, and solar cells. Since September 2009, the EPSCoR program has supported 8 faculty at UM and enabled more than 20 undergraduates to participate in summer research programs with these faculty. Furthermore, an average of 6 graduate students have been supported during EACH semester of the award.
Pedigo, S. , primary investigator
Graduate Assistance in Areas of National Need – Chemistry
Sponsor: U.S. Department of Education
Award Amount: $140,877.00
This program provides fellowships for graduate students to pursue the highest degree available in a field designated as an area of national need. Grants are awarded to programs and institutions to sustain and enhance the capacity for teaching and research in areas of national need.
Hussey, C., primary investigator
Alternative Plating Processes for Metal Electroplating Based on Ionic Liquids
Sponsor: UT-Battelle/U.S. Department of Energy
Award Amount: $102,434.00
This is a Department of Defense collaborative grant between Oak Ridge National Lab and UM. Aluminum and its alloys cannot be plated from aqueous solutions because hydrogen is generated before aluminum compounds can be reduced to the metal. This project is to develop electrochemical-based methods for the portable plating of corrosion protective aluminum coatings from non-aqueous, highly conductive aluminum-based ionic liquid solvents. These platings are important for defense applications, e.g., corrosion protection of aircraft landing gear and radar equipment for naval vessels.
Delcamp, J. & Tschumper, G., primary investigators
NIR Dyes Based on Indolizine Donors for Dye Sensitized Solar Cells
Sponsor: MS State Univ/National Science Foundation
Award Amount: $36,000.00
This project will provide a synthesis of organic dye molecules for the absorption of near-IR light and conversion of this energy in dye-sensitized solar cell devices to electricity.
Dass, A., primary investigator
A Study Design to Determine the Biological Impacts of Thiolated Silver, Gold, Gold-Alloy Nanoparticles Using a Model Species, the Zebrafish
Sponsor: MS State Univ/National Science Foundation
Award Amount: $35,856.00
The CompChem group within MS EPSCoR RII is interested in computationally-assisted design, synthesis, and characterization of nanoparticles to better understand these particles and to facilitate scientific progress and economic development. However, nanoparticles are of concern as emerging contaminants in the environment. The potential adverse effects on the environment or on human health are still unknown. This linked proposal will address this critical gap by evaluating the biological impact of thiolated nanoparticles on a model species, the zebrafish.
Cizdziel, J., primary investigator
Mercury in Soil and Biota from Streams and Riparian Zones Associated with Loblolly Pine Managed Forests in Mississippi
Sponsor: National Council for Air and Stream Improvements
Award Amount: $35,000.00
“Forest harvest has been hypothesized to increase mercury (Hg) mobilization to aquatic ecosystems. The role forest management practices have on the biogeochemical cycling of Hg is not well understood. To better understand the cycling of Hg in managed forests in the southeast United States, we are measuring Hg in water, soil, sediment, and biota from streams and riparian zones associated with forests at different stages of production and management (i.e. forest life cycle).
Tschumper, G., primary investigator
Validation of Newly Developed High-accuracy Computational Quantum Chemistry Methods for Nanoscale Non-covalent Clusters
Sponsor: MS State Univ/National Science Foundation
Award Amount: $20,318.00
This project will support the work of developing, coding, and testing new techniques to compute analytic 1st and 2nd geometrical derivatives for nanoscale non-covalent clusters with sophisticated quantum mechanical (QM) electronic structure methods. The PI’s research group is poised to extend the N-body:Many-body technique to the evalutation of anharmoic vibrational frequencies and infrared (IR) intensities.
Cizdziel, J., primary investigator
Determination of the Effect of Glyphosate on Mineral Content of Glyphosate-resistant Crops
Sponsor: U.S. Department of Agriculture/Agricultural Research Service
Award Amount: $10,000.00
This work is part of a larger USDA-funded project to compare factors within and among modern cropping systems that may impact soil microbial communities, plant-microbe interactions, and plant health and productivity. This supplement will support analyses of plant materials, primarily seeds and leaves, for nutrient (elemental) analysis.