This is my first non-cubic and dry system, yes, so I'm wading through
unknown waters :)
Thanks for your input, I hadn't thought of the pressure-volume gradient.
-Jose
On Mon, Oct 28, 2013 at 11:40 AM, David A Case <case.biomaps.rutgers.edu>wrote:
> On Mon, Oct 28, 2013, Jose Borreguero wrote:
> >
> > The system is a solid, its constituents are octa-methyl sylsesquioxanes,
> a
> > type of cage-molecule. I attach a picture of a 3x3x3 crystal.
> >
> > If this little crystal were to be surrounded by air, the normal pressure
> on
> > all of its surfaces should be the same. From this I had assumed that the
> > pressure components Px, Py, and Pz should be the same.
>
> Your variations in pressure are quite small: remember that the
> pressure-volume
> isotherms are quite steep, in that small changes in volume can lead to
> large
> changes in pressure.
>
> I'd rather expect values like you report with anything less than an
> ideal force field; (but I don't have any real experience with this sort of
> system.) [Is your system completely "dry", i.e. with no solvent
> molecules?]
>
> ....good luck....dac
>
>
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Received on Mon Oct 28 2013 - 09:00:04 PDT
