[Lasigma] EPSCoR Program Manager asks about Azides

[Collin Wick]

Was there any more specific information related to the azide 
applications they were interested in, and why they wanted the force 
fields?  I am confident in our ability to develop azide force fields, 
including organic azides and azide salts.  If they want a reactive force 
field to study explosions, click reactions, etc., then that would 
probably be beyond the ability of classical force fields, and would 
require the aide of ab initio calculations.  The only exception is if 
they had a specific reaction they were interested in, and in which case, 
we could probably fit a reactive force field for that.  

My estimation is that they just want a good nonreactive azide force 
field that could be used to understand how they behave, and if they want 
to understand their reactivity (most of the photophysic applications 
seem to rely on other chromophores), then the force field would be 
beneficial for finding the precurser structures.  If this is true, then 
should we also include a part about how we would study the reactivity 
with ab initio methods to make it more complete, or just stick to the 
force fields?? 

Collin



Mark Jarrell wrote:
> Dear EPSCoR Colleagues,
> Mike Khonsari met with our program manager (PM) yesterday to discuss 
> our EPSCoR proposal.  She asked if we had interests in calculating 
> force field potentials for Azides and performing related simulations.  
> She noted that there might be particular interest in the community for 
> the former.  Ramu assembled the attached list of Azide references.  
> They have applications in click chemistry, photophysics and solar 
> energy, and energetic and magnetic materials.  If you have experience 
> or interests in the study of azides, please send us a very short 
> paragraph describing your experience, and possible EPSCoR related 
> research. 
>
> Collin, Bin,
> Since you have experience with the calculation of force fields, which 
> seemed to be the main interest of the PM, would you be willing to 
> assemble these responses into a *1-page* summary that Mike could 
> convey to the NSF?
>
> best,
> Mark, Randy, Ramu
>
> -- 
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> * Mark Jarrell, Professor    | www.phys.lsu.edu/~jarrell 
> <http://www.phys.lsu.edu/%7Ejarrell> *
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> <mailto:jarrellphysics at gmail.com> *
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