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Curt M. Breneman Research Group

Curt M. Breneman Research Group

Development of a Transferable Atom Equivalent method for Materials QSPR (Quantitive Structure Property Relationship) modeling of metal containing systems.

Tyree Ratcliff, Benjamin Kaufold, Curt Breneman

The Quantum Theory of Atoms in Molecules is used to build a library of Transferable Atom Equivalent (TAE) descriptors capable of adequately describing the quantum-chemical properties of metal-containing organometallic materials. The development of metal-based TAE descriptors allows for more precise description of the chemical space with greatly diminished calculation time, providing better modeling potential. The goal of this project is to facilitate the advancement and development of novel materials that are capable of meeting the demands of a growing technological age. With the development of TAE techniques for coordination environments, metal TAE descriptors can be developed and applied to a range of molecular environments. Once developed, these descriptors will be capable of capturing the electronic properties of metal systems without a large computational overhead.

Multiscale Design of Polymer Nanocomposite Dielectric Materials: Electron Traps in Interphase Regions.

Curt Breneman, Tyree Ratcliff, Linda Schadler, Ravishankar Sundararaman, Cate Brinson and Anqi Lin

The creation of tools to assist in designing new polymer nanocomposite materials with specialized dielectric properties was accomplished using a combination of QM methods and scale-bridging heuristics connecting atomistic to macroscale physics-based models. Predicting the dielectric properties of high energy-density nanocomposite materials requires a useful model of the electron trapping and mobility. This work investigates the electron trapping phenomenon at interfacial regions of nano-composites, nanoparticle surface and polymeric bulk through the evaluation of the electronic structure at the interface. At these interfacial regions, under-coordinated atoms lead to unoccupied and/or occupied states that effect electron mobility by way of deep and shallow electron traps. Working with α-Quartz Silica, local density of state calculations are preformed to observe the changes to band structures that occur when traversing from the fully coordinated system to the under-coordinated system or functionalization, which are believed to produce deeper electron traps.

Oral Presenations:
Platinum TAE generation and validation, ENYACS 2018


RECCR ©2018 Curt M. Breneman