From msj@fskru5.hre.hydro.com Mon Jul 7 04:50:34 1997 Received: from fskru5.hre.hydro.com for msj@fskru5.hre.hydro.com by www.ccl.net (8.8.3/950822.1) id EAA07521; Mon, 7 Jul 1997 04:45:51 -0400 (EDT) Received: by fskru5.hre.hydro.com (950413.SGI.8.6.12/930416.SGI.AUTO) for chemistry@www.ccl.net id KAA13402; Mon, 7 Jul 1997 10:44:57 +0200 From: "Merethe Sjovoll" Message-Id: <9707071044.ZM13400@fskru5.hre.hydro.com> Date: Mon, 7 Jul 1997 10:44:56 -0600 Reply-To: Merethe.Sjovoll@hre.hydro.com X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@www.ccl.net Subject: Summary on organic/inorganic interfaces Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii 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 teppen@srel.edu 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 petersbk@apci.com -- ******************************************************** Merethe Sjovoll, Ph.D. * * Research Scientist * * Norsk Hydro a.s Research Center * * * * P.O.Box 2560 * HYDRO * N-3901 Porsgrunn, * RESEARCH * Norway * * * ((( * email: Merethe.Sjovoll@hre.hydro.com * (=====) * Phone:+47 35 56 48 97 * * Fax :+47 35 56 36 86 * * ********************************************************