[gmx-users] calculation of surface tension of a polymer surface_2

Gyorgy Hantal gyorgy.hantal at univie.ac.at
Fri Feb 22 14:09:19 CET 2019


The surface tension computed in gromacs is the integral of the difference
of the normal (Pzz) and lateral ((Pxx_Pyy)/2) pressure components along
direction z. This gives you 0 in an isotropic bulk but something positive
at the interface.
The surface tension is basically the surface free energy, not the surface
To get the surface energy, you also need to run a simulation for a
crystalline bulk and compare the average energy of this system with that
containing the two interfaces.

Does that help?

On Fri, 22 Feb 2019 at 12:14, Maria Luisa <ml.perrotta at itm.cnr.it> wrote:

> Dear all,
> I've a question. I've a PVDF polymeric membranes, for which I'd like to
> calculate its surface tension. I performed a MD simulation of
> crystallization and I'd like to know if it's possible if there's a method
> to evaluate surface energy.
> With command gmx energy, there's the possibility to calculate Surf*Surf
> Tens. But at what is it referred?
> Thank you to all in advance.
> Maria Luisa
> Maria Luisa Perrotta
> Ph.D Student, CNR-ITM
> via P.Bucci, 87036 Rende (Cs)
> Italy
> email: ml.perrotta at itm.cnr.it
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Gyorgy Hantal, PhD
Postdoctoral Fellow
Dept. of Computational Physics, University of Vienna
Sensengasse 8/9, 1090 Wien, Austria
gyorgy.hantal at univie.ac.at <gyorgy.hantal at gmail.com>
Tel. +43-(0)1-4277-73292

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