Thermodinamic analysis for Actinides
Just Got Here
4:25:24 PM PDT - Wed, Oct 17th 2012
I am a nuclear engineering student and I am currently doing some research for a chemical simulator. I need to calculate some thermodinamic values (e.g Heat capacity) for compounds between Actinides and intermetallic elements, and eventually oxygen.
Before posting I tried to search for forum posts but I didn't find something related. The documentation is rather complete, but (my fault) I cannot say at glance if it would work or not. I discovered that nwchem can deal with actinides, but I can't say if actinides are supported for thermo analysis.
I think the answer lies here: http://nwchemgit.github.io/index.php/Release61:QMMM_Free_Energy but again, says nothing about supported elements for this calculation, nor it's not clear if this analysis would work with actinides.
At this stage I am still selecting and searching material, so any general advice is welcome, and could save me a lot of time.
Even pointing me in the right direction inside the documentation would be great.
Thanks!

Forum Vet
6:30:38 PM PDT - Wed, Oct 17th 2012
It looks like you're interested in materials and not simple molecules. I recommend you look at the plane-wave module, which can do periodic systems. This one has been used extensively for actinides.

See: http://nwchemgit.github.io/index.php/Release61:Plane-Wave_Density_Functional_Theory for details. There are lots of tutorials there that can give you ideas.

See: http://nwchemgit.github.io/index.php/Science#Scalable_Plane_Wave_Has_Exact_Exchange for some examples that have been done. Look for "de Jong" and Bylaska for papers on actinides.

Thanks,

Bert


Quote:Gd Oct 17th 11:25 pm
I am a nuclear engineering student and I am currently doing some research for a chemical simulator. I need to calculate some thermodinamic values (e.g Heat capacity) for compounds between Actinides and intermetallic elements, and eventually oxygen.
Before posting I tried to search for forum posts but I didn't find something related. The documentation is rather complete, but (my fault) I cannot say at glance if it would work or not. I discovered that nwchem can deal with actinides, but I can't say if actinides are supported for thermo analysis.
I think the answer lies here: http://nwchemgit.github.io/index.php/Release61:QMMM_Free_Energy but again, says nothing about supported elements for this calculation, nor it's not clear if this analysis would work with actinides.
At this stage I am still selecting and searching material, so any general advice is welcome, and could save me a lot of time.
Even pointing me in the right direction inside the documentation would be great.
Thanks!


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