Re: Interaction potentials W-S

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
>
> Room B02
>
> ITRC Building
>
> Division of Materials, Mechanics and Structures
>
> Faculty of Engineering
>
> University Park
>
> The University of Nottingham
>
> Nottingham
>
> NG7 2RD
>
> UK
>
>
>
>
>
> This message and any attachment are intended solely for the addressee and
> may contain confidential information. If you have received this message in
> error, please send it back to me, and immediately delete it. Please do not
> use, copy or disclose the information contained in this message or in any
> attachment. Any views or opinions expressed by the author of this email do
> not necessarily reflect the views of the University of Nottingham.
>
> This message has been checked for viruses but the contents of an attachment
> may still contain software viruses which could damage your computer system:
> you are advised to perform your own checks. Email communications with the
> University of Nottingham may be monitored as permitted by UK legislation.

-- 
Dr. Axel Kohlmeyer
akohlmey_at_gmail.com  http://goo.gl/1wk0
Institute for Computational Molecular Science
Temple University, Philadelphia PA, USA.

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:54:52 CST