Computational chemical and materials science to study nanoscale surface reactivity and radiation resistance of metal oxides
EMSL Project ID
8212a
Abstract
This particular research in the Molecular Interactions and Transformations group is aimed at achieving a fundamental molecular level understanding of the generation,
transport and fate of excited states and energetic species in metal oxides. The goals of
the research are:
o To develop and apply theoretical techniques to the study of fundamental
molecular-level processes that 1) govern the growth and morphology of nanoscaled
structures and 2) drive the amorphization of oxide ceramics.
o The proposed research will result in the ability to design unique nanoscale oxide
structures with predictable control of their chemical reactivities. Such control over oxide
thermal and non-thermal surface chemistry will revolutionize the value of oxide materials
for energy efficient chemical transformations.
o To extend state-of-the-art methods to study the radiation resistance of materials to treat
progressively more complicated oxide systems
o To systematically improve potential models and semi-empirical methods using first
principle calculations to more accurately simulate dynamical processes of large
complex systems; and
o To link theory and experiment through collaborative studies.
Project Details
Project type
Exploratory Research
Start Date
2004-03-29
End Date
2005-12-15
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members