Quantum and classical simulations of clusters, self-assembly, nano-scale manipulations, nanotribology, and biological processes.
EMSL Project ID
8223
Abstract
In this project, new to MSCF at PNNL but already granted time there by DOE, We continue the ongoing development, implementation and use of quantum and classical modeling and simulation methodologies on high-performance computational platforms for investigations of the microscopic physical and chemical processes and mechanisms underlying the properties of novel materials in various forms and degrees of aggregation under equilibrium and non-equilibrium conditions or subject to extreme environments. Inorganic and organic materials are investigated with respect to size-dependent patterns of their properties, bridging the molecular, cluster, and condensed-phase regimes. The studies target explorations of the use and integrations of such systems in novel technologies, including miniaturization of electronic and mechanical devices, development of sensors, design of novel logic gates and information storage strategies using quantum dots, control of friction under extreme conditions, and cluster catalysis using methodologies grounded in large-scale classical and ab-initio quantum-mechanical molecular dynamics simulations using algorithms designed and tested specifically for masively parallel computations.
Project Details
Project type
Exploratory Research
Start Date
2004-04-08
End Date
2005-12-15
Status
Closed
Released Data Link
Team
Principal Investigator