[gmx-users] Surface Energy calculation of polymeric materials

[David van der Spoel]

Den 2018-12-21 kl. 11:07, skrev Maria Luisa:
> Dear users,
> I did simulations with Gromacs on different polymeric materials in contact
> with salt solutions of NaCl.
> In particular I performed crystallization tests and now I'd like to find
> an energy parameter that could justify different behavior of systems
> studied in nucleation time and also in crystallization growth.
> What kind of calculation or command do you suggest to me? In particular
> I'd like to individuate an energy factor of polymeric surfaces, that
> implied changes in simulations.
The surface tension of the solution may be somewhat useful, although 
this is an equilibrium property that may be hard to relate to activation 
energies that you are after. Note that nucleation time is also 
concentration dependent.

Finally, vacuum/liquid surface tensions of salt solutions are difficult 
to get correct in simulations and the may need application of 
polarizable models.
> 
> Maria Luisa
> 
> 
> Maria Luisa Perrotta
> Ph.D Student, CNR-ITM
> via P.Bucci, 87036 Rende (Cs)
> Italy
> email: ml.perrotta at itm.cnr.it
> 
> 


-- 
David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.
http://www.icm.uu.se