[gmx-users] surface tension
katesedate at gmail.com
Thu Apr 4 18:20:06 CEST 2013
Dear Dr. Moura,
Thank you for your answer. I equilibrated the cell under NPT and then
extended the Z direction to get a surface. Since I run NVT and Z is
extended, I see no pressure dependence and surface tension values are
similar for all P from 50 to 1000 bar. which is attributed to the fact that
Z is extended and system tends to expand regardless of the pressure that
was imposed in the initial NPT runs. I have no gas, it is liqiuid-vaccum
and wanted to know if there is anyway to capture effect of pressure. From
your answer I think there is no such possibility...
Please comment if the answer is positive,
On 4 April 2013 10:32, André Farias de Moura <moura at ufscar.br> wrote:
> There's no simple answer for that. If you apply a lateral pressure (xy
> plane) and the system is evacuated in the z direction, the only thing that
> you might expect is that your system would be squeezed in that direction,
> and then the lateral pressure would relax.
> If you're thinking about a gas exerting a pressure on the interface, your
> system would need to have a pressurized gas instead of vacuum in the z
> direction. Please note that pressure would arise from the gas you have put
> into the box and not from an external pressure bath (I would stick to NVT
> for such a model). Among the possible issue you might face, the gas would
> probably be partially miscible in the liquid phase for high pressures.
> I hope it helps.
> On Wed, Apr 3, 2013 at 11:07 PM, Elisabeth <katesedate at gmail.com> wrote:
> > Hello all,
> > Does anyone know how one can study the effect of pressure on surface
> > tension of pure liquids?
> > Thanks,
> > --
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> Prof. Dr. André Farias de Moura
> Department of Chemistry
> Federal University of São Carlos
> São Carlos - Brazil
> phone: +55-16-3351-8090
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