2013
May
21
comment Gaussian and Surface Reactions - Doable?
That is a start - lots of fun - I will have a read of it and try to understand as much as possible (Maths background). I was also thinking of trying to get NWChem to run on our computing cluster - being free that should be doable. For now I gave you a +1 on your answer.
May
21
comment Gaussian and Surface Reactions - Doable?
Thank you for pointing me at this, however I cannot quite see how I can use that. All this tells me is "an option exists"... - Maybe I need to dig around this... (I will also be attending the Gaussian course in Wroclaw in June) Having said that - when you mention "massive firepower" I suspect I might run into trouble with my university's cluster - I do not have Linda available and the biggest node I can use is 12 cores and 24GB of RAM... (More cores = more nodes, therefore no Gaussian for me)
May
21
comment Gaussian and Surface Reactions - Doable?
@LordStryker That is one option - though there is always the issue of support. Heck, I even ended up with chemistry coming from mathematics and originally planning to do CFD - my topic has lead me into chemistry...
May
20
awarded  Student
May
20
comment Gaussian and Surface Reactions - Doable?
I doubt my university wants to buy anything - but I came across NWChem once before... but never looked at it in greater detail. Maybe I should - also metal surface effects have only become a focus because they are the only explanation for the reactions I am looking at (liquid phase is what we initially though but Gaussian suggests no...). Thanks.
May
20
comment Estimating Surface Reactions - Liquid, Turbulent Flow
@michielm You are possibly right - diffusion is not the dominant factor in a turbulent flow. It is just that I would need a "diffusion-like" description to allow me to link back to kinetic theory. (Which is the best I have short of trying to go down the long route of setting up a CFD simulation for this aspect of the problem I have.)
May
20
awarded  Custodian
May
20
reviewed Approve Estimating Surface Reactions - Liquid, Turbulent Flow
May
20
asked Gaussian and Surface Reactions - Doable?
May
20
asked Estimating Surface Reactions - Liquid, Turbulent Flow