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Re: [lammps-users] interaction energy between a nanoparticle and h2o molecule
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Re: [lammps-users] interaction energy between a nanoparticle and h2o molecule


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Tue, 17 Oct 2017 03:04:44 -0400

On Tue, Oct 17, 2017 at 2:49 AM, ZEESHAN AHMED <PG201271008@...6800...> wrote:
> Dear Sir,
> Thank you for the reply.
> The question I asked meant that to define the pair coefficient between a
> nanoparticle and atoms of water, LB mixing rule was used in most of the
> papers i.e we have a copper nanoparticle with lj parameters and water with
> lj parameters. But to cross check that I have done quantum mechaincs energy
> calculation which should match the energy obtained from LAMMPS if the mixing
> rule approximation is correct. Thank you!

this is not a LAMMPS question, but a question about validity and
comparability of different methods. this is off-topic for this list
and besides, there is no way to answer this question at this general
level.

axel.

> On Tue, 17 Oct 2017 at 12:10 PM, Axel Kohlmeyer <akohlmey@...24...> wrote:
>>
>> On Tue, Oct 17, 2017 at 2:07 AM, ZEESHAN AHMED <PG201271008@...6800...>
>> wrote:
>> > Dear all,
>> > To find out the interaction energy (vdwl) in LAMMPS, I created a
>> > spherical
>> > nanoparticle and a water molecule. What I found out that this energy
>> > decreases with increase in distance of water molecule from the
>> > nanoparticle
>> > which is obvious. But when I am increasing the nanoparticle size the
>> > energy
>> > varies.  I am doing this so that I can compare this Molecular mechanics
>> > energy with the obtained energy from quantum mechanics.  I did this to
>> > avoid
>> > using the mixing rule for nanoparticle and water interaction.
>>
>> you are not making *any* sense here.
>>
>> > Also,  is it okay to use any mixing rule even though nanoparticle (
>> > vashsihta potential)uses one potential and water (lj potential)uses some
>> > other potential?
>>
>> what kind of formula would you apply? how can you mix epsilon and
>> sigma of a lennard jones potential with a potential that doesn't use
>> those?
>>
>> axel.
>>
>> >
>> > Thank You!
>> > --
>> > Thanks and Regards
>> > Zeeshan Ahmed
>> > 7791836997
>> >
>> >
>> > ------------------------------------------------------------------------------
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>> > lammps-users@lists.sourceforge.net
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>> >
>>
>>
>>
>> --
>> 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.
>
> --
> Thanks and Regards
> Zeeshan Ahmed
> 7791836997



-- 
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.