Project Overview

The Theoretical Chemistry and Molecular Physics Group is involved in a variety of basic and applied research activities involving the behavior of materials in the gas, liquid, and solid phases. Below is a summary of current activities in several major areas of research. A collection of research highlight documents are available as pdf files (you will need the Acrobat Reader program to view these files). There are 1997 highlights, and 2000 highlights. The links below refer to additional project descriptions in HTML format. Kinetics and Collision Dynamics Activities in this area include the study of collision-induced dissociation and its time-reversed process, three-body recombination; the study of the kinetics of chemical processes in flowing, multi-phase systems; the study of the kinetics of polymer chain breaking with time; and time-dependent studies of the coherent control of dynamical processes under the influence of short laser pulses. Molecular Electronic Structure Activities in this area include studies of the electronic and spectroscopic properties of actinides in solution; studies of charge and spin coupling in high temperature superconductors; electronic structure and properties of materials useful in bioremediation processes; studies of the role of charging effects in the development of organic monolayers; studies of solvent effects on the structure of solutes; and the development of novel methods for treating the electronic structure of molecules. Catalysis There are several research projects designed to better understand the mechanisms of catalysis, including the use of catalysts to control the partial oxidation of substrates; the design of solid acid catalysts; and the mechanisms of homogeneous catalysis. Polymer Aging There are several projects designed to study the mechanisms and material properties of polymers as they age. These include studies of the structure of polymers; the kinetics of polymer aging; and the mesoscopic properties of degraded polymers. Semiconductor Modeling and Simulation In a collaboration with the Semiconductor Research Corporation (SRC), and other DOE Laboratories, Los Alamos scientists are working to develop better modeling and simulation tools for use in the manufacture of semiconductor wafers. The T-12 Group research concentrates on the Topography Thrust Area ; this research aims to generate better understanding of deposition and etch processes for the formation of thin films. Atomistic Modeling Several activities in the group employ atomistic simulation methods to characterize the physical and chemical properties of materials. These include simulation of the fracture of materials using classical molecular dynamics, following the motion of millions of atoms; applications of the effects of water solvation on the structure of biologically important molecules; simulations supporting a better understanding of the structure of liquids; use of tight-binding electronic structure methods in molecular dynamics applications; using molecular simulation techniques for the design of novel materials; development of order-N tight-binding algorithms; development of new Monte Carlo methods; and development of a new method to treat long time-scale dynamics inaccessible to conventional techniques.

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