[gmx-users] Surface Energy calculation of polymeric materials

[paul buscemi]

Consider using a test probe.  For instance,  a micelle of DPPC, or POPC may spread differently onto the various surfaces. Then contact area or and  interaction energy may supply the necessary information.  You might get lucky with a contact angle.

Paul
busce004 at umn.edu

> On Dec 22, 2018, at 1:29 AM, David van der Spoel <spoel at xray.bmc.uu.se> wrote:
> 
> 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
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