From owner-chemistry@ccl.net Sat Jun 10 11:35:01 2006
From: "Ioana Cozmuta ioana(a)nas.nasa.gov" <owner-chemistry . server.ccl.net>
To: CCL
Subject: CCL: parameters
Message-Id: <-31923-060610015213-673-hFgECIwWDYZP0MXN2RoY9w . server.ccl.net>
X-Original-From: Ioana Cozmuta <ioana^^^nas.nasa.gov>
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Date: Fri, 09 Jun 2006 21:52:22 -0700
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Sent to CCL by: Ioana Cozmuta [ioana .. nas.nasa.gov]

Hi CCL users,

I am not sure if this is the best place to ask but I couldn't think of a 
better one. I want to do MD simulations of a gas formed by a mix of 
ATOMIC nitrogen and oxygen  (N, O) interacting with a SiO2 surface at 
high temperatures (>800K).
What would be the best empirical parameters (on- and off-diagonal) van 
der Waals interactions of N and O (again atoms and not molecules) to use?
 
For the SiO2 surface I am using Morse stretch parameters from the MSQ 
force field by Demiralp et al. So far I tried the Dreiding parameters 
for O and N but I was wondering if anyone has done or knows of any 
refinement.

Thank you,
Ioana

-- 
Ioana Cozmuta, Ph.D
Eloret Corporation
NASA Ames Research Center
Mail Stop 230-3
Moffett Field, CA  94035
phone (650) 604-0993
e-mail: icozmuta- -mail.arc.nasa.gov
http://people.nas.nasa.gov/~ioana/