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Complex processes in separations, catalysis, hybrid materials, and nuclear energy and waste management


EMSL Project ID
30995

Abstract

As computational capabilities increase, the use of first principles based methodologies allows the investigation of even more complex behavior (than has been studied before) associated with catalysis, biochemical systems, geochemical processes, and nuclear energy. In this proposed use of the Molecular Sciences Computing Facility, the underlying common method will be density functional theory as implemented in NWCHEM, SIESTA, and CP2K (it is possible that other codes may be implemented as needed). Problems of interest include the investigation of interfacial phenomena associated with solvation behavior of large ions in biphasic systems, photosynthesis in oxygen-evolving complexes, defect formation in materials exposed to harsh environments, radical interactions with organic and inorganic materials, effects of transmutation in radiation waste materials, and development of computational efficiency in ab initio molecular dynamic codes. Problems associated with radiation effects in materials include studies to simulate ion solid modification, defect migration and defect clustering of the nano-clusters, nano-tubes and nano-wires in semiconductors (such as GaN and SiC) and oxide materials (such as ZnO$_2$, ZrO$_2$ and SiO$_2$), and to understand the coupling of electronic and atomic dynamics. In addition, we seek to develop a fundamental understanding of the effects of $^{90}$Sr$^{2+}$ and $^{137}$Cs$^+$ transmutation on the structure, chemical stability and durability of glass and ceramic waste forms.

While an adequate fundamental knowledge of these processes is central to the interpretation and control of important behavior, progress toward critical understanding has been slowed by the structural and compositional complexity of the structure of the aforementioned systems coupled with the difficulty of developing experimental probes that can explore these systems with atomic level specificity. Although (even without qualitative experimentally based atomic level view) useful but highly phenomenological theories have been developed to examine complex processes of complex systems, in many cases their full validation and further development requires a more complete atomic and molecular perspective, especially where complex atomic and molecular structure or processes are involved.

Project Details

Project type
Capability Research
Start Date
2008-10-03
End Date
2009-09-30
Status
Closed

Team

Principal Investigator

L. Corrales
Institution
University of Arizona

Team Members

Ruoxin Zhang
Institution
Rensselaer Polytechnic Institute

Matteo Salvetti
Institution
Massachusetts Institute of Technology

Dong Chen
Institution
Hunan University

Pedro Augusto Franco Pinheiro Moreira
Institution
Universidade Estadual De Campinas

Emily Moore
Institution
University of Arizona

Nicholas Singh-Miller
Institution
Massachusetts Institute of Technology

Aurora Clark
Institution
Washington State University

Nicola Bonini
Institution
Massachusetts Institute of Technology

Heather Kulik
Institution
Massachusetts Institute of Technology

Nicola Marzari
Institution
Massachusetts Institute of Technology

Jincheng Du
Institution
University of North Texas

Ram Devanathan
Institution
Pacific Northwest National Laboratory

Yao Houndonougbo
Institution
Eastern Washington University

Eric Bylaska
Institution
Pacific Northwest National Laboratory

Kiril Tsemekhman
Institution
University of Washington

Fei Gao
Institution
Pacific Northwest National Laboratory