Research Overview

  1. ◊ Direct Dynamics Simulations to Study Reaction Pathways and Non-equilibrium Dynamics.
  2. ◊ Chemical Dynamics Simulations of Energy Relaxation of Highly Excited Molecules and Study of Thermal Non-equilibrium.
  3. Ab Initio Calculations for Structures and Energetics of Complexes Formed During High Temperature Combustion.
  4. ◊ Ion-molecule Reaction Dynamics.

Significant AFOSR Publications

  1. 1. "Energetics, Transition States, and Intrinsic Reaction Coordinates for Reactions Associated with O(3P) Processing of Hydrocarbon Materials." Journal of Chemical Physics 120, 9253-9265 (2004)
    T.-Y. Yan, W. L. Hase and C. Doubleday

fig1
Calculated TS structures of reactions (1)-(6) with CASSCF (CASPT2) [UMP2] and cc-pVTZ basis set.

  1. 2. "A PM3-SRP + Analytic Function Potential Energy Surface Model for O(3P) Reactions with Alkanes. Application to O(3P) + Ethane." Journal of Physical Chemistry A 108, 9863-9875 (2004)
    T.-Y. Yan, C. Doubleday and W. L. Hase

fig1
Snapshots of four O(3P)+C2H6 reactive trajectories giving the products for channels 7, 11, 13 and 18.

  1. 3. "Chemical Dynamics Simulations of CO2 Scattering off a Fluorinated Self-Assembled Monolayer Surface." Journal of Physical Chemistry C 111, 354-364 (2007)
    E. Martínez-Núñez, A. Rahaman and W. L. Hase

fig1
Structure of the CO2••CF4 van der Waals complex optimized at the MP2/cc-pVTZ level of theory.

  1. 4. "Chemical Dynamics Study of Intrasurface Hydrogen-Bonding Effects in Gas-Surface Energy Exchange and Accommodation." Journal of Physical Chemistry C 112, 476-490 (2008)
    U. S. Tasić, B. S. Day, T.-Y. Yan, J. R. Morris and W. L. Hase

fig1
Representative snapshots of the structure of the Nc=11 HO-SAM surface at 300K shown with and without the underlying methylene chains and gold atoms.

  1. 5. "Effect of Carbon Chain Length on the Dynamics of Heat Transfer at a Gold/Hydrocarbon Interface: Comparison of Simulation with Experiment." Journal of Physical Chemistry C 115, 9622-9628 (2011)
    P. Manikandan, J. A. Carter, D. D. Dlott and W. L. Hase

fig1
Time-dependent temperatures of the six Au layers that are not coupled to the thermostat (circles), S layer (triangles), and CH2/CH3 layers (lines) of the Au(s)/H-SAM system with a carbon chain length of n+1=20 and the TG model for the Au substrate. Left and right panels show the short and long time dynamics, respectively.

Collaborators