Hello,
Maybe you can first read this article:
"Water conduction through the hydrophobic channel of a carbon
nanotube"
G. Hummer, et al
Nature 2001 vol(414) pp188-190
In this article (letter), the authors used amber to simulate and
quantify the energy of water inside a carbon nanotube. I think this
work looks similar to your question and could be a first start to
further calculations.
Hope this will help
Regards
Florent Barbault
On Wed, 12 May 2010 00:57:16 +0530 (IST)
Hemant Kumar <hemant.physics.iisc.ernet.in> wrote:
> Sorry for not mentioning my question very clearly.
> I want interaction energy of water molecules inside nanotube.since
> my nanotube is in water box so water inside tube will have
>contribution
> from both nanotube and water outside nanotube.
> It is widely quoted in literature water loses energy when it goes
> inside nanotube,I want to quantify energy loss.
>
> With regrads,
> Hemant Kumar
> Graduate Student
> CCMT,Department of Physics
> IISC,Bangalore
> URL www.physics.iisc.ernet.in/~hemant
>
> On Tue, 11 May 2010, Bill Ross wrote:
>
>>> Thanks sir,for you quick reply
>>> Due to rigidness,bond and angle energy will remain
>>> constant but I want to look change in VDW and coulombic energy.
>>> In particular,when water enters inside nanotube how
>>> its interaction energy changes.
>>
>> So you don't want the *internal* energy of a water (since vdw and
>> electrostatic will also be constant) - it sounds like you want the
>> energy of *interaction* between some number of waters in free
>>solution
>> to compare with the interaction energy of the same number of waters
>> in the nanotube. Another possibility is that you want the energy of
>> a number of waters in free solution with the rest of the waters, to
>> compare with the energy of the same number of waters with the
>>nanotube
>> itself.
>>
>> Bill
>>
>>
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-------------------------------------------------
Dr Florent Barbault
Maitre de conferences / Assistant professor
Universite Paris Diderot
Laboratoire ITODYS
15 rue Jean de Baïf, bâtiment Lavoisier
75013 Paris FRANCE
http://www.itodys.univ-paris7.fr/
tel : (33) 01-57-27-88-50
e-mail : florent.barbault.univ-paris-diderot.fr
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Received on Tue May 11 2010 - 14:00:04 PDT
