Subject: Summary on organic/inorganic interfaces

From: "Merethe Sjovoll" <[email-masked]>
Date: Mon, 7 Jul 1997 10:44:56 -0600

Here is finally the summary of the responses I got on available litterature
relating to forcefields used for organic/inorganic interfaces. Thanks to those
who responded.

Hello everyone,

I would appreciate very much any reference to publications on molecular
mechanics simulations of organic/inorganic interfaces, particularly in the
field of scale and corrosion inhibition. I know of the article by Catlow et al.
on barium sulfate. Does anybody know of any other references?

Best wishes

Merethe Sjovoll

I've seen papers by Michael Sennet and others on silanes adhering to
aluminum, a topic that I'm about to publish on.  Out of interest, why are
you interested in molecular mechanics in particular?  I would have thought
that most of the published work on adsorption onto various surfaces has been
done using QM methods.  Anyway, I'm generally interested in the whole area
of molecular mechanics modelling of adsorption so please let me know what
replies you get.

I found this in some old mail I saved off the CCL

@ARTICLE{Hill94,
   author = {J{\"o}rg-R. Hill and Joachim Sauer},
   title = {Molecular Mechanics Potential for Silica and Zeolite Catalysts
      Based on ab Initio Calculations. 1. {D}ense and Microporous Silica},
   journal = {Journal of Physical Chemistry},
   volume = 98,
   year = 1994,
   pages = "1238--1244"
}

@article{Hill95,
  author = {Hill, J. R.  and Sauer, J. },
  title = {Molecular mechanics potential for silica and zeolite catalysts
    based on ab initio calculations. 2. Aluminosilicates},
  journal = {Journal of Physical Chemistry},
  year = 1995,
  month = "8~" # jun,
  volume = "99",
  number = "23",
  pages = "9536--9550",
  abstract = {A consistent force field for the simulation of protonated
    aluminosilicates is presented. It has been developed on the basis of
    ab initio calculations on molecular models following a method proposed
    in a previous paper (J. Phys. Chem. 1994, 98, 1238). The molecular models
    consist of SiO4 and protonated AlO4 tetrahedra connected to chains, rings,
    and cages. The ab initio calculations used a ''double-zeta plus
    polarization'' basis set on the Si, Al, and H atoms and a ''triple-zeta
    plus polarization'' one on the O atoms. The calculated structures of the
    finite models yield a structural model of Bornsted acidic sites which is
    consistent with observed data but more complete than models derived from
    experiments. Compared with these ab initio results the derived force field
    predicts reasonable structures for aluminosilicates, but the errors are
    larger than the errors that our all-silica potential yielded for all-silica
    polymorphs. A new method is proposed for calculating the atomic charges as
    a function of the structure, and the corresponding potential results in
    better structure predictions. The force field is applied to the calculation
    of the local structures of different bridging hydroxyl groups in faujasite,
    and it is shown that results of the same accuracy as with a shell model
    potential are obtained. The predictions for a H-faujasite (Si/Al = 2.43)
    are consistent with mean bond distances and angles deduced from neutron
    diffraction data.}
}

And this on Langmuir layers

For details of this work, see:
J. Perlstein, "Molecular Self-Assemblies 4..." J. Am. Chem. Soc 116,
11420 (1994) and references therein.

For applications of these ideas see:
H. Chen et. al. "Aggregation of Surfactant Squaraine in LB Films...", J.
Phys. Chem. 98, 5138 (1994)
as well as the internet page below.

Software for doing monolayer packing called PACK is available as an
interface to the CHEMX/CHEMLIB modeling program on SGI workstations from
Chemical Design, Inc. in Mahwah, N.J.(tel. 201-529-3323).

Hope that is some help

Dr. Ross Underhill
Royal Military College of Canada
Kingston, Ontario
K7K 5L0
(I have looked at clay-organic and clay-water interfaces, though not
related to scale inhibition. An example of the clay work is in J.
Phys. Chem. B 101:1579-1587 (1997).

I have done some unpublished work on barite using the MSI
Insight/Discover programs.

Best wishes,

Brian J. Teppen                                      [email-masked]
Advanced Analytical Center for Environmental Sciences
Savannah River Ecology Laboratory
University of Georgia
Drawer E
Aiken, SC 29802

phone:803-725-8157                    fax:803-725-3309
613) 541-6000 X6175

Molecular Simulations has a case study of scale inhibitor design via comp.
chem..  I believe you can find it on their web site (www.msi.com).  Good
luck,
brian peterson
[email-masked]

-- 

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