Subject: Zeolites: Summary of Responses

From: [email-masked] (Brian W. Beck)
Date: Thu, 22 Sep 1994 20:36:37 -0800 (PDT)

================
[ --- Warning, the message was redirected to [email-masked] by the script ---]
[ --- as too long (> 50kB). I made it smaller by cutting "headers and  ---]
[ --- footers". Sorry for intruding...  [email-masked]                    ---]
================

	As it now seems that the replies to my questions about zeolite
	modelling have died off, I thought I'd post a summary of the
	responses.

	-Brian Beck
============================= CUT HERE ======================================

>From brian Thu Sep 15 13:16:52 1994
Subject: General:Computational Work on Zeolites
To: [email-masked]
Date: Thu, 15 Sep 1994 13:16:52 -0800 (PDT)

	I have a friend who wants to do some computational work
	on zeolites and other Al2O3-SiO2 compounds. My experience
	is more biophysical, so I thought I'd query members of CCL
	to see if anyone has done work on such systems, and what
	software packages they have used.

	I will summarize replies.

	-Brian W. Beck   [email-masked]  

------------------
From: "Peter Shenkin" <[email-masked]>
Date: Thu, 15 Sep 1994 17:31:09 -0400
To: [email-masked] (Brian W. Beck)
Subject: Re: CCL:General:Computational Work on Zeolites

I believe Biosym sells a module for just this purpose.

	-P.

------------------
Date: Thu, 15 Sep 1994 14:44:57 -0700
From: [email-masked] (Joerg Hill)
To: [email-masked]
Subject: CCL:General:Computational Work

I have used Turbomole/Insight/Discover for simulations of zeolites. For details
look at:
Hill, J.-R. and Sauer, J.: JPC 98 (1994) 1238.

Joerg-R. Hill
----------------------
Date: Fri, 16 Sep 94 08:52:52 FST
From: "Sophie CREUZET ((33-1-40-01-56-39))" <[email-masked]>
To: [email-masked]
Subject: Re:Computational Work on Zeolites

I guess you should contact Earl Evlett, Emile Kassab or Marcel Allavena
(if they don't have already sent you a message). Their e-mail address are :
ev at dim.jussieu.fr, ek at dim.jussieu.fr.
They've done a lot of work on Zeolites.

Hope this help,

Sophie Creuzet
Chemistry Support
IBM-France

----------------------
Date: Fri, 16 Sep 1994 11:17:12 +0100
To: [email-masked] (Brian W. Beck)
From: [email-masked]
Subject: Re: CCL:General:Computational Work on Zeolites

brian,

We have done some work on zeolites ranging from IR to reactivity-studies
using semi empirical and ab initio calculations. I propose to do a
bibliography on P. Geerlings and W. Mortier (1985-   ).
If you need any more help or if you are interested in some reprints, feel
free to contact me.

Wilfried
Wilfried Langenaeker - Free University of Brussels - Belgium

-------------------
From: mbdtssg <[email-masked]>
Subject: zeolite calculations
To: [email-masked]
Date: Fri, 16 Sep 1994 11:09:43 +0100 (BST)

Brian,
  in response to your question about zeolite calculations,
it depends what your friend is trying to obtain. I cannot
really comment with any great authority on MM/MD calculations
as my interests are purely in the ab initio area.
However, zeolite-specific force fields have been determined by 
Kramer et al (Phys. Rev. B, 1991, 43, 5068) and more
recently by Sauer, which may be of interest.
In the field of ab initio/dft studies, you can take your pick
>from the usual range of codes - Gaussian, Gamess (uk or us),
Turbomole, Dmol, Dgauss etc. etc., all of which have been used to
some degree, usually for small cluster or cluster-substrate
studies. At the top end of the spectrum (cost wise), periodic
Hartree-Fock studies are best performed with CRYSTAL 92, which
is available from QCPE. A good place to start looking is a
review by Sauer (J. Chem. Rev. 1989, 89, 199) - perhaps a little
long in the tooth, but an excellent background. If you can give
me more information on your friend's interests, I will be happy
to supply you with further information.

Steve Greatbanks ( [email-masked] )

----------------------
Date: Fri, 16 Sep 1994 08:33:14 -0400
From: Fagerburg_David <[email-masked]>
To: [email-masked]
Subject: zeolite question on CCL
Cc: [email-masked]

I am including a summary file that I compiled from responses to a zeolite
modeling question I asked on the CCL net some time ago that you might find
useful in deciding on Zeolite modeling.  Hope this helps.  Happy computing!
From:	[email-masked]" "Mike Stapleton" 11-JUN-1993 14:24:24.95
To:	Dave Fagerburg <[email-masked]>
Subj:	CERIUS for ZEOLITES

Date: 11 Jun 1993 15:42:03 U
From: Mike Stapleton <[email-masked]>
Subject: CERIUS for ZEOLITES
To: Dave Fagerburg <[email-masked]>
Cc: Foti Christodoulos <[email-masked]>, don gregory <[email-masked]>,
        [email-masked], chris ruggles <[email-masked]>,
        Cathy Terwedow <[email-masked]>

Dave Fagerburg,
Eastman Chemical Co.
Kingsport, TN
 
Dear Dave,
 
I have recently been forwarded an e-mail message originating from you with
regard to zeolite force fields and the applicability of CERIUS. I received this
message from a number of my colleagues at MSI's head office in Burlington, MA
and from several CERIUS users. As Product Manager for CERIUS, I would like to
take this opportunity to address the questions you originally raised and to
comment on some of the points that have been made by some of the "netters".
 
The version of CERIUS which you have installed at the moment is CERIUS 3.1. We
are currently in the process of shipping CERIUS 3.2 to all customers. I think
it therefore makes sense to refer to the functionality in CERIUS 3.2 in
answering your questions as you will shortly have this version to work with.
 
The first major point to make is that all the applications in CERIUS which
 require energy calculations take their force field information from the Open
Force Field. This is a unique environment for creating and implementing force
fields for any type of material, which to the best of my knowledge is only
available from Molecular Simulations in CERIUS. Let me support these statements
by considering the published force fields provided with CERIUS and the
development environment of the Open Force Field separately.
 
(a) There are a number of published force fields provided with CERIUS,
including:
 
Dreiding: A generic force field for molecular simulations
SL Mayo, BD Olafson, WA Goddard III, J.Phys.Chem. 94(26), 8897, 1990
 
Universal Force Field: A full periodic table force field for molecular
mechanics and molecular dynamics simulations
AK Rappe, CJ Casewit, KS Colwell, WA Goddard III, WM Skiff, JACS 114, 10024,
1992
CJ Casewit, KS Colwell, AK Rappe, JACS 114, 10035, 1992
CJ Casewit, KS Colwell, AK Rappe, JACS 114, 10046, 1992
 
Force fields for silicas and aluminophosphates based on ab initio calculations
BWH van Beest, GJ Kramer, RA van Santen, Phys.Rev.Lett. 64(16), 1955, 1990
 
A consistent molecular mechanics force field for all-silica zeolites
E de Burchart, VA Verheij, H van Bekkum, B van de  Graaf, Zeolites 12, 183,
1992
 
You will note that there are both general force fields (Dreiding and Universal)
and specifically parameterized force fields for zeolites and aluminophosphates
(van Beest and Burchart). All these force fields can be selected and applied at
the press of a button. They can form the basis of Monte Carlo simulations,
energy minimizations or molecular dynamics simulations of isolated or 3D
periodic structures with the usual choice of long range corrections including
the Ewald summation. Additionally, parameter files are provided which consist
of the combined Burchart/Dreiding and the combined Burchart/Universal force
fields for modeling applications of organic molecules in framework materials.
 
(b) Developing and implementing force fields in CERIUS
 
One of the major strengths of the Open Force Field environment within CERIUS is
that it provides the user with the ability to choose from a list of functional
forms for all the terms in a force field, enter parameters through the GUI and
save the information to a file. In this way novel parameterizations can be
performed and as new force fields appear in the literature, these can often be
entered straight into CERIUS. For example, 
 
Molecular Simulations has made a significant investment over the last six
months extending the work of: DM Razmus and CK Hall, J AIChE, 37(5) 769, 1991:
Prediction of gas adsorption in 5A zeolites using Monte Carlo simulation. This
project has  resulted in a new parameterization for simple gases in zeolite
structures which is provided in a force field file with CERIUS 3.2. Entering
three site models from the literature for gases like nitrogen and oxygen to
accurately represent the coulombic interactions was made easy with the Open
Force Field GUI.
 
A reference was made by one of the "netters" to the work of JB Nicholas, AJ
Hopfinger, FR Trouw and LE Iton, J. Am. Chem. Soc. 113, 4792, 1991: Molecular
modeling of zeolite structure. 2. Structure and Dynamics of Silica Sodalite and
Silicate Force Field.  This is a good example of a published force field which
is not provided with CERIUS, but which could be applied using the Open Force
Field with just a single modification. The modification is simply that the
authors apply a switching function to the torsion potential when the Si-O-Si
angle lies between 170 and 180 degrees.  There is currently no way of doing
this in CERIUS. 
 
I hope that the above information is useful to you and convinces you that there
are well validated force fields for many materials including zeolites available
with CERIUS. If you have any questions please do not hesitate to contact me
(e-mail: [email-masked]) or Dr. Fotios Christodoulos (Product Development
Scientist at MSI Cambridge: e-mail: [email-masked]) who provided me with
some of the references.
 
I would appreciate it if you would forward this to the "netters" and if
possible, arrange for my e-mail address to be added to the distribution list.
 
Best regards,
 
Dr. Mike Stapleton
CERIUS Product Manager

------------------------------ 
From:	[email-masked]  4-JUN-1993 12:14:41.96
To:	[email-masked]
Subj:	zeolites

Date: Fri, 4 Jun 93 09:04:34 -0700
From: [email-masked]
Subject: zeolites
To: [email-masked]
 
Hi, I noticed that my name came up on your search for material
on modeling zeolites. I have done a lot of work in this
area, both classical and quantum mechanical. I have a program
that does MD, energy minimizations, and normal mode calculations
of zeolites with a force field I developed. If you are interested,
send me your address and I will send you some papers. You can also
call if you like. John Nicholas

John Nicholas
Pacific Northwest Lab
Richland, WA 99352
(509) 375-6559
 
[email-masked]

------------------------ 
From:	[email-masked]" "Bob Funchess"  4-JUN-1993 10:11:58.78
To:	[email-masked]
CC:	
Subj:	Re: Zeolite work

From: Bob Funchess <[email-masked]>
Date: Fri, 4 Jun 1993 10:11:06 -0400
Organization: Molecular Simulations Inc.
Phone: (617) 229-9800 ext. 202
To: [email-masked]
Subject: Re: Zeolite work
 
  Dave,
 
  There's some work going on right now in the Cambridge development office to
validate the force field in Cerius for zeolites; I believe there's actually a
paper in the works on it.  If you send me your address, I'll have them send
you a copy (or you could request it by email from [email-masked]).

   Bob Funchess
 
--------------------- 
From:	[email-masked]" 21-MAY-1993 09:52:41.07
To:	[email-masked]
CC:	
Subj:	Re: Zeolite molecular modeling

Date: Fri, 21 May 93 06:50:03 PDT
From: [email-masked]
Subject: Re: Zeolite molecular modeling
To: [email-masked]

Dave,
 
I noticed your request on the chemistry bulletin board and forwarded it to
a colleague, John Nicholas, who shares your interest in molecular modeling 
of zeolites. John's program, IDEAZ, was developed for such purposes. He may
already have contacted you. If not, his e-mail address is 
"[email-masked]".
 
In collaboration with John, I have used density functional methods to study
the properties of zeolite cluster models with a variety of different 
substituents (e.g., Al, B, Ga, Fe, etc.). I would also be interested in
receiving a summary of the responses to your query to the net.

Mark Stave
 
Mark S. Stave, PhD                       Internet:  [email-masked]     

-----------------
From:	[email-masked]" "Govinda Rao" 17-MAY-1993 17:49:03.10
To:	[email-masked]
Subj:	Zeolite modeling

My friend, S. Yashonath has published several papers on modeling
diffusion in zeolites in J. Phys. Chem. and Nature.
I hope this helps you.

    B. Govinda Rao  [email-masked]

--------------
From:	[email-masked]" 17-MAY-1993 16:40:30.92
To:	[email-masked]
Date: Mon, 17 May 1993 15:41:14 -0500
From: [email-masked]
To: [email-masked]
Subject: Zeolite modeling

Dr. Fagerburg:
 
	I am a graduate student in soil chemistry who is trying to model
soil clays, which are aluminosilicates rather similar to zeolites in many
ways. I ran into your same problem two years ago when I tried to use
MSI's Quanta/Charmm to model inorganics. Therefore my dissertation work
is in development of an effective parameter set, though I have a long way
to go. I have looked hard in the literature, but I have yet to find a
tested "force field" that includes valence terms such as bond stretches,
bends, and torsions.
	However, there has been a lot of work in development of zeolite
force fields using nonbonded interactions, sometimes with inclusion
of Si-O-Si bending terms. Some relevant citations to get you started are:
 
1992:
	J. Chem. Soc., Chem. Commun. 1992:879
	J. Am. Chem. Soc. 114:7198
	Chem. Phys. Lett. 188:320
 
1991:
	J. Phys. Chem. 95:4038
	J. Am. Chem. Soc. 113:6435
	J. Chem. Soc., Faraday Trans. 87(13):1947-1970 (three articles).
 
Hope this helps, and I'll let you know if I find something really
excellent. Also, I intend to use Cerius too, and if I achieve a decent
parameter set I will tell you about it. One more thing: Quanta/CHARMm
does come with Si-O and Al-O parameters. They are inadequate for clays,
as Al is usually octahedrally coordinated, but they may be adequate for 
zeolites. They are proprietary, but perhaps your company has Quanta?
 
Sincerely,
Brian Teppen
Graduate Assistant
University of Arkansas		[email-masked]

--------------------
From:	[email-masked]" "Randall Snurr" 17-MAY-1993 16:07:56.05
To:	[email-masked]
CC:	[email-masked]
Subj:	Zeolite modelling
 
Dave,
 
I'm not sure whether you are interested in simulating the zeolite itself
or sorbate molecules inside a zeolite.  I know much more about the 
latter, but I can give you some suggestions of references for both 
areas.
 
"Introduction to Zeolite Science and Practice"
Ed. by H. van Bekkum, E.M. Flanigen, and J.C. Jansen
Chapter 9 "Introduction to Zeolite Theory and Modelling" by
R.A. van Santen, D.P. De Bruyn, C.J.J. den Ouden, and B. Smit
This chapter covers both areas and has lots of references.

On simulations of zeolite structures (e.g. examining relative 
stability), I would suggest looking for papers by 
R.A. van Santen
C.R.A. Catlow 
J. Sauer (quantum calculations)

For simulations of sorbates inside zeolites, I could recommend the
following from our group here at Berkeley:
R.L. June, A.T. Bell, D.N. Theodorou 
"Prediction of low occupancy sorption of alkanes in silicalite," 
J.Phys.Chem. 1990, 94, 1508.
"Molecular dynamics study of methane and xenon in silicalite"
J.Phys.Chem. 1990, 94, 8232.
"Transition-state studies of xenon and SF_6 diffusion in silicalite"
J.Phys.Chem. 1991, 95, 8866.
"Molecular dynamics studies of butane and hexane in silicalite"
J.Phys.Chem. 1992, 96, 1051.
 
R.Q. Snurr, R.J. June, A.T. Bell, D.N. Theodorou
"Molecular simulations of methane adsorption in silicalite"
Molec. Simulation 1991, 8, 73.
I also have some work on aromatics in silicalite almost written up.
 
These of course have references to the other work in the field of
adsorption and diffusion in zeolites, so you could go from there.
 
I've also been told that Biosym has spent a lot of time refining their
potentials for their simulation software for zeolites, but I don't
know any specifics.
 
I hope this is helpful.

Randy Snurr
[email-masked]
 
----------------- 
From:	[email-masked]" "Dr. Susan Fitzwater" 17-MAY-1993 15:56:50.53
To:	[email-masked]
Subj:	Zeolite Stuff

Hi, this is Susan Fitzwater from Rohm and Haas, I think I am [email-masked].  I got your
message via Tom Pierce, also of Rohm and Haas.  I looked into zeolite modeling a couple of 
months ago.  There is a compendium edited by C. R. A. Catlow, Modeling of Structure and 
Reactivity of Zeolites, which has a couple of interesting articles on what you use for 
charges, which for me is the big question since I figure the charge-charge interaction should
swamp everything.  I can't quite bring myself to do what I think of as the dumbo charge 
partitioning, ie oxygens -2, silicon +4, aluminum +3.  There is an article in there on STO-3G
charges which I think come out to around silicon +1.5 aluminum +1.3 oxygens -.8.  Interestingly
enough this is close to what you get if you cut out a section of a CERIUS zeolite structure
and run charge equilibration on it.  There is another article in the Catlow book saying that
partial charges vs. dumbo charges doesn't make much difference which I find hard to believe 
but who knows.
  
Also there is someone at Air Products who is running density functional calculations on 
zeolites which is probably the way to go to get good charges.  I can't remember his name, but
I'm practically sure he was doing it with someone from Cray Research so a call there might 
turn up some information.  If you wanted to try a DFT run yourself you could probably get a
copy of dMol from Biosym for a months' trial.  I have this in now on trial and it seems 
pretty fast, ie doing zeolites with it is probably not out of the question, especially since
you could take advantage of symmetry.  I also tried dGauss at MSC last year, which was fast 
and gave interesting results but I had to pay for the Cray time, and the way they wrote the
agreement I had to spend around $8K minimum.  This is still cheaper than dMol but you just get
runs, you don't get the program forever.
  
On CERIUS: I presume you are using the Universal Force Field.  I ran into Tony Rappe, its major
developer, at the ACS meeting and according to him the CERIUS implementation is faulty.  So
UFF may be okay for zeolites but what's in CERIUS may not be okay for zeolites.  From our 
experience, mostly with POLYGRAF, MSI has major quality control problems.  So CERIUS may be
okay but I wouldn't bet too much on it.  Also, I had CERIUS in for a month trial and looked at
zeolites a little and as I recall there weren't any charges in the zeolite database.
  
Well, that's all I know.  If you come up with anything else interesting I'd like to hear about it.

------------
From:	[email-masked]" "David C. Doherty" 17-MAY-1993 10:31:29.45
To:	[email-masked]
Subj:	Re: Zeolite molecular modeling

>Hi netters!
>    I would like to find out who out there might be working in the area of 
>getting good models of zeolites.  Our company has recently purchased MSI's 
>Cerius software which claims to do zeolites.  I have, in looking into it 
>just a bit, however, found that apparently the force field being used has 
>not really been validated (MSI it turns out did not claim it was - I think 
>we just misunderstood).  So, not wishing to reinvent the wheel, I am 
>interested in what is going on out there.  In a cursory look, I find no 
>activity in the area but perhaps I have not looked in the correct spots 
>and/or the work is not in print yet.
>    I will summarize the results for the net if there seems to be 
>interest.  Until then, thanks in advance for your replies/help.
>
>  Dave Fagerburg
>  Eastman Chemical Co.
>  Kingsport,  TN  37662
>
>    [email-masked]
 
Hello Dave, 
 
I only have pre-prints of these, but John Nicholas and Tony Hopfinger did a 
series of papers on this subject over the last couple of years.  I don't have
the actual references handy, but I they appeared in JACS. John did
a *very* careful job of parameterizing a zeolite force field, and then did
a series of simulations with various small organics bouncing around in cages  
to study diffusion.
 
As an aside, I asked the MSI/Cerius people if their product could reproduce
John's nice results, and they said something along the lines of "we are aware
of John's work, and this might be a good thing to do, but we haven't done it."
Seemed odd to me. I too found their pitch quite misleading.
 
If you post a summary, please don't include the last paragraph.  John Nicholas
is currently at PNL, and I believe that he subscribes to this list, so you
may hear from him directly.  Here's his e-mail address:
 
[email-masked]
 
Hope that this helps,
 
Dave Doherty
[email-masked]
 
---
David C. Doherty
Minnesota Supercomputer Center, Inc.
[email-masked]

-------------------- 
From:	[email-masked]" "Steve Greatbanks" 17-MAY-1993 10:19:00.77
To:	[email-masked]
Subj:	zeolite force fields

Dave,
   in response to your CCL query about zeolite modelling, I assume
that you are interested in Molecular Mechanics studies of zeolites.
I do not know much about Cerius, and my work is to do with ab initio
cluster calculations and periodic Hartree Fock calculations, but I
will mention what I know about MM force fields which deal with zeolites.
 
i)   A force field for all-silica zeolites was developed by E. de vos Burchardt
     et al Zeolites 1992 12 183
 
ii)  Biosym include zeolite parameters within their DISCOVER force field - used
     for hydrocarbon/zeolite interaction studies - Freeman et al Chem Phys Letters
     1991 186 137
 
iii) Mabilia et al have developed parameters ( bending ) for the modelling of the 
     sodalite cage JACS 1987 109 26
 
iv)  Titiloye et al have produced parameters for the interaction of hydrocarbons
     with zeolite frameworks J Phys Chem 1991 10 4039
 
v)   Kramer et al have a parameter set derived from ab initio data
     Phys Rev B 1991 43 6 5068

However, the chances are that you are interested in the interaction of host
molecules within the zeolites - in which case, decent parameters are very
much harder to find - these may have to be developed specifically for the
study you are undertaking.  A good review on ab initio calculations on zeolites
( If you are interested ) is Sauer J Chem Rev 1989 89 199.
 
I would be interested in seeing a summary of the responses to your query.
 
Yours sincerely,
 
Steve Greatbanks.

-----------------
From:	[email-masked]" 17-MAY-1993 10:13:18.92
To:	[email-masked]
Subj:	Zeolites, etc.

In response to your recent posting to the net, 
I offer the following.
 
A recent publication that you might use as a
starting point....
 
Gubbins et al., J. Phys. Chem., 1993, vol. 97, p. 494
 
A book with potential relevance....
 
Computer Simulation and the Statistical Mechanics 
of Adsorption, aD. Nicholson and N.G. Parsonage, 
Academic Press, Oxford, 1982.
 
A reference to MD simulations....
 
Sokolowski and Fischer, Mol. Phys., 1990, vol. 71, p. 393
 
A paper treating surface characteristics of metal oxides...
 
Salasco et al., Mol. Phys., 1991, vol. 72, p. 267

I am interested in the subject, so if you get a lot of
feedback, I'd like to see a summary.  Good luck.
 
Michael Sennett
[email-masked]

---------------------- 
From:	[email-masked]" 17-MAY-1993 10:09:40.45
To:	[email-masked]
Subj:	Re: zeolite modeling

I would be particularly interested in a summary of responses on the  
zeolite question.
 
A student and I are writing up some work on analysis of zeolite  
framework vibrations.  We used the shell model potential of van  
Zanten and co-workers.  It gives good results for some silicates,  
but, in our experience, does not have a minimum with the experimental  
crystal structure for others.  We haven't attempted to improve this  
framework potential...yet.  Iton, Hopfinger and coworkers have done  
some interesting stuff, also.
 
I'd also be curious if your software gives any literature reference  
to how they made their potential.
 
   thanks,
       Sherwin
 ---
Sherwin Singer                  internet:  [email-masked]
Department of Chemistry         bitnet:    singer@ohstpy
Ohio State University
(614)292-8909                   FAX: (614)292-1685

----------------------
From:	[email-masked]" "Dave Edelson" 17-MAY-1993 09:42:05.22
To:	[email-masked]
Subj:	zeolites

Try Computers & Chemistry, the article by Leherte et al, 
Vol 15 p 273 (1991) and extensive references in it.
 
David Edelson, editor
Computers & Chemistry

------------------- 
From:	[email-masked]" "Jack Smith" 17-MAY-1993 09:11:55.29
To:	[email-masked]
Subj:	Re: Zeolite molecular modeling

   You should probably check into Biosym's Catalysis and Sorption
Consortium.  Their main emphasis has been in zeolites and the software from
the early stages of that consortium is now being made available
commercially to non-members.  The software has extensive solids modeling
and characterization features and the mechanics/dynamics are based on
METAPOCS and FUNGUS, which use a polarizable shell model.  I'll let Biosym
do the rest of the sales pitch.

  JACK A. SMITH  [email-masked]

--------------- 
From:	r01a566@bcc9" "Adi Treasurywala" 17-MAY-1993 08:14:41.39
To:	[email-masked]
Subj:	Re: Zeolite molecular modeling

 Dave,
	Have you tried looking up the works of 
 
Bastian Van De Graff,
Julianalaan 136
2628BL Delft
The Netherlands
 
I have been listening to lectures by him about this topic for about ten
years now. He seems to me to be doing excellent work in this area. If
he himself has not published anything (a TRUELY REMOTE possibility)
then he will surely be able to put you onto the relevant literature.
 
Good luck,
 
Adi M Treasurywala,Sterling Winthrop Inc,1250 South Collegeville Road,
PO Box 5000, Collegeville, PA 19426-0900,Voice (215)983-6610 FAX
(215)983-5559, INTERNET [email-masked]

----------------------
From:	[email-masked]" "Henry Rzepa" 17-MAY-1993 03:28:40.84
To:	[email-masked]
Subj:	Re: Zeolite molecular modeling

Richard Catlow at the Royal Institution is certainly highly active!! Using
density functional code etc
 
Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; 
[email-masked] via Eudora 1.3.1, Tel:+44  71 225 8339, Fax:+44 71 589 3869.

------------------ 
From:	[email-masked]" "Luis Montero" 17-MAY-1993 02:59:33.94
To:	[email-masked] (confirm)
Subj:	Theory on zeolites

Madrid, May 17, 1993
 
Dear Dave:
 
The Laboratoire de Dynamique des Interactions Moleculaires (CNRS) in the Uni-
versity of Paris VI is carrying out a nice work in theoretical modeling of
zeolites. We are working with them from Havana (my own Lab. of Computational
and Theoretical Chemistry, in the University of Havana, and the Institute of
Pedagogy there). You can follow papers from the last J. Phys. Chem. 1993,
97, 641 and references therein. I particularly recomend you to address Dr.
Earl Evleth ([email-masked]) who is very experienced. He is now in
US in vacances, but returning to Paris in one or two weeks.
 
It would be nice to work together in the future.
 
Yours,
 
Luis Montero
----------------------
From:	[email-masked]" 16-MAY-1993 15:13:31.86
To:	[email-masked]
CC:	[email-masked]
Subj:	Re: Zeolite molecular modeling

Dave,
   In our group at Reading, Peter Cragg is busily validating the Cerius
force field. If you have any specific queries I shall let him know.
 
We also have a few people working on various aspects of zeolite modelling.
 
 john upham

John Upham, Dept. of Chemistry, University of Reading, Berks., RG6 2AD, UK.
Email: [email-masked] (BITnet), [email-masked] (Janet)
Voice:   +44 734 875123 x7441 (day), Fax: +44 734 311610
 
John Upham, Dept. of Chemistry, University of Reading, Berks., RG6 2AD, UK.
Email: [email-masked] (BITnet), [email-masked] (Janet)

---------------------
From:	[email-masked]" "Richard Gillilan" 15-MAY-1993 17:46:59.59
To:	[email-masked]
Subj:	Zeolite summary

I'm very interested in what people have to say
about this and where to get common Zeolite structures.

Richard

---------------
Date: Fri, 16 Sep 94 10:32:04 -0400
To: [email-masked] (Brian W. Beck)
From: [email-masked]
Subject: Re: CCL:General:Computational Work on Zeolites

A recent paper is....O'Malley, Soscun and Collins (Chem. Phys. Lett.217,
293, (1994)) 

Michelle M. Francl
Internet: [email-masked]

-------------
Date: Fri, 16 Sep 1994 07:43:50 -0700
From: [email-masked]
Subject: zeolite
To: [email-masked]

Brian, please have your friend contact me. I have
done a lot of work in zeolites, and I'm close to
your location. Thanks, John

  John Nicholas                             Office: (509) 375-6559

--------------
Date: 16 Sep 1994 15:31:24 U
From: "Antony Richards" <[email-masked]>
Subject: Zeolite Work
To: "Brian Beck" <[email-masked]>

Dear Brian,

I read with interest your E-mail regarding your friend who wants to do some
zeolite modelling.  Without sounding too much like a salesperson I work as a
support scientist for molecular simulations who sell some really very fine
software for zeolite modelling.  It is modular so you can just buy those bits
you want.  Those modules of interest might be the core visualiser, the sorption
(Monte Carlo), Molecular Dynamics and Energy Minimisation.  There are also
modules for work on surfaces and interfaces, a quantum mechanics workbench and
a whole range of analytical instruments like HRTEM, Powder Diffraction, EXAFS
etc.

Some of the chief users in your area are BASF, Air Products, BOC, Exxon etc.  I
would certainly think it is worth asking for more details especially since as
an academic you get a large discount (85% I think)!  The address you want is
Molecular Simulations, 16 New England Executive Park, Burlington, Massachusetts
USA 01803.

Finally does you address have anything to do with George Pullman of Pullman
carriage fame who is very popular over this side of the pond?

I hope this information is of use?  Don't hesitate to contact me should you
want any further information.

Best wishes,

Antony Richards.

----------------
Date: Fri, 16 Sep 1994 23:33:06 +0600
From: [email-masked] (Irene Newhouse)
To: [email-masked]
Subject: Re: CCL:General:Computational Work on Zeolites

The examples that come with TurboMole (now marketed by BioSym) include Zeolites.
It's a direct SCF package, & now many of the standards like G92 & GAMESS in-
clude direct methods, so they can also be used.  The tricky bit is *building*
the zeolite:  if your friend doesn't have crystal structures to start with,
he/she ought to seriously consider some sort of GUI to help build them!
Good luck,
Irene Newhouse

------------
Date: 21 Sep 94 15:25:00 WET
From: JEREMY WALTON <[email-masked]>
Subject: Re: CCL:General:Computational Work on Zeolites
To: brian <[email-masked]>

Hi Brian,

We did some work on computational modelling of adsorption and diffusion
through silicalite.  The reference is:

"Molecular simulation of Methane and Butane in Silicalite", by S.J.
Goodbody, K. Watanabe, D. MacGowan, J.P.R.B. Walton and N. Quirke, J. Chem.
Soc. Faraday Trans., 1991, 87(13), 1951-1958.

The same issue has some other papers on simulation of adsorption and
diffusion through zeolites (it's the report of a Faraday Symposium on
Molecular Transport in Confined Regions and Membranes).

Hope this helps.

Cheers,

Jeremy

|  Jeremy Walton                                   [email-masked]     |

--------
Date: Wed, 21 Sep 94 09:21:16 PDT
From: [email-masked] (Edward J. Maginn)
To: [email-masked]
Subject: modeling of zeolites
Reply-To: [email-masked]

You asked about software packages for doing computational work on
zeolites.  People in our group have done a lot of work modeling
adsorbates inside the pores of zeolites, using locally-written
software.  (If your frined is interested, look for papers co-authored
by A.T. Bell and D.N. Theodorou).  There are also simulation packages
>from BioSym and Molecular Simulations Inc. that will do this kind of
thing.  Quantum mechanical calculations can also be done, using any of
the standard packages (or again, locally-written codes).  A German by
the name of J. Sauer has published extensively in this area, and lists
the type of algorithms he uses.  

Hope this helps.

 +---------+-------------------------------------------------------------+
 |Mail     | Edward Maginn, Dept. of Chem. Engr., Gilman Hall            |
 |Internet:| [email-masked]                               |
 |+--------+-------------------------------------------------------------+