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

From: Amin Koochaki <aminkoochaki1987@...24...>
Date: Wed, 28 Jun 2017 00:20:18 +0430

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.


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?



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Dr. Axel Kohlmeyer  akohlmey@...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.