[Lasigma] EPSCoR Program Manager asks about Azides

[David Mobley]

I wrote to Mark off-list earlier, but I definitely agree with Collin. We have some force field development experience too. While I've not worked on azides per se, they certainly seem within what we could develop force fields for, as long as we're talking about classical force fields. Reactive force fields are another issue entirely. However, it would be a lot more helpful to know if there are specific applications they are interested in studying, as this would provide some guidance about what kind of force field and what level of detail needs to go into developing it. In other words, if  you have any more details it would help a lot in terms of how specific we are able to be in putting something together. (Also, then I would be able to get a better handle on whether this fits with my expertise).

Thanks!
David Mobley, Ph.D.
Assistant Professor of Chemistry
University of New Orleans
New Orleans, LA 70148
dlmobley at uno.edu
Phone 504-383-3662
Fax 504-280-6860

On Jan 22, 2010, at 8:06 PM, Collin Wick wrote:

> 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
>> 
>> -- 
>> *****************************************************************
>> * Mark Jarrell, Professor    | www.phys.lsu.edu/~jarrell 
>> <http://www.phys.lsu.edu/%7Ejarrell> *
>> * Dept. of Physics & Astron. | e-mail: jarrellphysics at gmail.com 
>> <mailto:jarrellphysics at gmail.com> *
>> * Louisiana State University | Physics phone:  (225) 578-7528 *
>> * Baton Rouge, LA 70803      |     CCT phone:  (225) 578-8271 *
>> *****************************************************************
>> 
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