T-12 Project Reports -- 2000

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 list of highlight reports of current activities in several major areas of research. Each of the highlights listed below is in pdf format. You may need to use Acrobat Reader Version 4.0 or greater to read them.

Note that some articles here are listed under more than one category.

• Physical and Mechanical Properties of Materials

  Viscoelasticity of Estane, by Shirish M. Chitanvis;

  Novel Field Theory of Polymer Melts, by Shirish M. Chitanvis;

  Thin Film Properties of the Light-Emitting Diode Material Alq from Molecular Calculations, by Richard L. Martin, Joel D. Kress, Ian H. Campbell (MST-11), and Darryl L. Smith (MST-11);

• Properties of Surfaces

  Accelerated Molecular Dynamics of Thin Film Growth, by Timothy C. Germann and Arthur F. Voter;

  Trapping and Desorption of Energetic Cu Atoms on Cu Surfaces at Grazing Incidence, by David E. Hanson, Joel D. Kress, Art F. Voter, and X.-Y. Liu (Motorola);

  Modeling the Growth of Thin Films in Complex 3D Geometrical Structures, by Robert B. Walker, Joel D. Kress, David E. Hanson, Arthur F. Voter, and J. Tinka Gammel (T-1), with Michael E. Coltrin and Pauline Ho (Sandia National Laboratory);

• Aging of Polymers

  Atomistic Simulations of Filled Polymers: PDMS / Silica Systems, by David E. Hanson and Antonio Redondo;

  Chemical Kinetics of Estane Aging, by Michael R. Salazar and Russell T Pack;

• Properties of Materials in Liquids

  Ion Hydration Studies Aimed at Ion Channel Selectivity, by Susan B. Rempe and Lawrence R. Pratt;

  Theoretical Studies of Actinide Complexes in Solution Using Density Functional Theory, by P. Jeffrey Hay, Richard L. Martin, and Georg Schreckenbach;

• Inorganic Chemistry and Catalysis

  Theoretical Studies of Catalysis of Transition Metals in Microporous Materials, by P. Jeffrey Hay, Neil J. Henson, and Antonio Redondo;

  Theoretical Studies of Diffusion Mechanisms in Proton-Conducting Ceramic Materials, by Neil J. Henson and Antonio Redondo;

  Quantum Chemical Investigation of the Catalytic Oxidation of Hydrocarbons, by Michael R. Salazar, Joel D. Kress, and Antonio Redondo;

• Actinide Chemistry

  Theoretical Studies of Actinide Complexes in Solution Using Density Functional Theory, by P. Jeffrey Hay, Richard L. Martin, and Georg Schreckenbach;

• Kinetics and Collision Dynamics

  Resonance Structure in Chemical Reactions, by Brian K. Kendrick;

  Tight-Binding Molecular Dynamics of Shock Waves in Hydrocarbons, by Joel D. Kress, Lee A. Collins (T-4), Scott R. Bickham (Corning, Inc.), and Brad L. Holian;

  Three-Body Collision Contributions to Atomic Recombination and Collision-Induced Dissociation, by Russell T Pack, Robert B. Walker, and Brian K. Kendrick;

  Chemical Kinetics of Estane Aging, by Michael R. Salazar and Russell T Pack;