Re: [lammps-users] Considering pH effect in LAMMPS

[Amin Koochaki <aminkoochaki1987@...24...>]

Dear Axel,

Thanks for your quick reply.

I have tertiary amine and ester group in the backbone of my polymer. I know that the amine groups can be protonated.

Amin

On Tue, Jun 27, 2017 at 5:10 PM, Axel Kohlmeyer <akohlmey@...24...> wrote:

On Tue, Jun 27, 2017 at 8:33 AM, Amin Koochaki <aminkoochaki1987@...24...> wrote:

I want to reduce the pH of polymer/water system and investigate the effect of this reduction on some properties.

How can I reduce the pH of solution by LAMMPS?

​does your polymer have functional groups that could be protonated or deprotonated?

axel.​

 

------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot
_______________________________________________
lammps-users mailing list
lammps-users@...655....net
https://lists.sourceforge.net/lists/listinfo/lammps-users

--

Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.