Donald L. Thompson's Theoretical Chemistry Group
Department of Chemistry, Schlundt Hall, University of Missouri - Columbia


Mission &
Members
Publications
Kick-off Meeting
-Agenda
-Extended Abstracts
2003 Review
2004 Review
2005 Review
MURI
Multidisciplinary University Research Initiative
Accurate Theoretical Predictions of the Properites of Energetic Materials

2005 Army Energetic Materials MURI Review
Accurate Theoretical Predictions of the Properties of Energetic Materials
University of Missouri - Columbia
Schlundt Hall (Third Floor)
Theoretical Chemistry Conference Room
November 11, 2005



Objectives: Predict structures, physical, chemical properties of energetic materials

08:00 - 08:15 Welcome - Don Thompson
08:15 - 08:45 Remarks - Robert Shaw poses the following questions for end-of-day discussion:

Given MURI funding term of June 1, 2002 to May 31, 2007:
  1. In the next 1 ½ years, how should you work to bring MURI to an orderly conclusion?
  2. How will you provide useable tools and other products to the Army and beyond?
  3. Should you have a grand presentation finale - final 2007 meeting - to present results?

Your MURI PI Presentations

  1. 30 min on progress in the previous year, where you are now in context of your original plans (in the attached proposal - go back and look at Major Goals, p. 8 and your sections)
  2. 15 minutes on specific past and planned interactions with Army/DOD - please include slides on this in your presentation. What will you deliver to the Army in 2007?
08:45 - 09:30 Quantum Simulation of Materials under Extreme Conditions:
                       Richard Martin (U Illinois)
09:30 - 10:15 Ab Initio Predictions of PES for Chemical Reactions:
                       Rod Bartlett (U Florida)

10:15 - 10:30 Break

10:30 - 11:15 Structure-Density-Heat of Formation-Sensitivity Predictions:
                       Herman Ammon (U Maryland)
11:15 - 12:00 Simulation of Physical/Chemical Processes in Gas, Liquid, Solid Phases:
                       Don Thompson (U Missouri)

12:00 - 12:45 Lunch on site

12:45 - 13:30 Development of methods and software for predicting charge
                       distributions in energetic materials, free energies of solvation as a
                       function of temperature, solvatochromic effects, and separation of
                       energetic materials in supercritical fluids:
                       Donald Truhlar (U Minnesota)
13:30 - 14:15 Gas-Condensed Phase Interactions: Flame-Surface Heat Exchange:
                       John E. Adams (U Missouri)
14:15 - 15:00 Progress Towards the Development of Transferable Bond Order Potentials for CHNO:
                       Don Brenner (North Carolina State U)

15:00 - 15:15 Break

15:15 - 16:00 General Discussion

16:00 Those who must, can leave for airport, others remain for further discussion, dinner.

           Please plan to stay until at least 16:00.

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