From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Thu Dec 16 2010 - 05:31:58 CST
dear evgeniya,
On Wed, Dec 15, 2010 at 9:13 AM, Evgeniya Volkova
<eaxev_at_nottingham.ac.uk> wrote:
> Dear Sir/ Madam,
>
> I am a new postgraduate student in Polymer Research Group at the University
> of Nottingham. I am working on modelling multi-phase ceramic/metal
> nanocomposites under shock-loading. Nanocomposites consist of nanoparticles
> of ceramics, Inorganic Fullerenes WS2 (Tungsten(IV) sulphide) like
> nanoparticles and Aluminium alloy as a matrix.
>
>
>
> I have got two questions. Could you, please, help me with it?
>
>
>
> The first one is that I have to obtain interaction potentials W-S
> (Tungsten-Sulfur), W-W, S-S for modelling my nanocomposite. Could you,
> please, advise me how I can obtain these potentials for inorganic structure?
the first step for this is always to search the literature and see
what kind of knowledge already exists about modeling these
kind of compounds. i don't know anything about them, but very
likely, you will have difficulties to model those compounds with
simple lennard-jones plus charge type potentials that typical
bio-force fields employ and that are implemented in NAMD.
quite possibly, you need to use some bond-order / many-body
potentials, if not some semi-empirical quantum chemistry methods.
> The second one is:
>
> After I will get interaction potentials how I can obtain mechanical
> properties of inorganic fullerene WS2 (Young’s modulus, Poisson ratio).
again, text books and literature are the first resource that you should
consult. a mailing list is a very bad replacement for well researched
and well written texts. a mailing list is the first place to ask, if you
run into technical problems or have questions about the actual
implementation of a given method or potential.
cheers,
axel.
>
> Yours faithfully,
>
> Evgeniya Volkova
>
> -------
>
> Polymer Composites Research Group
>
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>
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>
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>
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>
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>
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>
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>
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>
> UK
>
>
>
>
>
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-- Dr. Axel Kohlmeyer akohlmey_at_gmail.com http://goo.gl/1wk0 Institute for Computational Molecular Science Temple University, Philadelphia PA, USA.
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