Subject: Program CConference Molec. Modelling Amsterdam 9-10 Sept

From: <[email-masked]>
Date: Thu, 01 Aug 1996 14:14:07 MET-1MDT

Third announcement and conference programme (provisional) of:

   CONFERENCE MOLECULAR MODELLING OF CHEMICALS AND MATERIALS

         Amsterdam, The Netherlands, 9-10 September, 1996

Society's demands for affordable chemicals and materials with novel or
enhanced performance characteristics continue to grow as exciting new
application areas are recognised, and the requirements in existing areas
become increasingly more stringent. Molecular modelling and simulation
techniques have an important role to play in these developments by helping
to provide a more focussed, molecular-level understanding of chemical
products and processes, which in turn can help to guide future experimental
work. This meeting, organised by the Molecular Graphics and Modelling Society
and the University of Amsterdam, will bring together theoreticians and
experimentalists from a variety of relevant fields to discuss molecular
modelling approaches in chemicals and materials research, and is expected to
be of value to scientists in industry and academe alike. Topics covered by
the meeting will include:

 - Catalysis and Surfaces
 - Fluids and Interfaces
 - Polymers

Organising Committee : Dr. M.A. King (Celltech) Chairman; Dr. E.A. Colbourn
(Oxford Materials Ltd.); Dr. M.G.B. Drew (University of Reading);
Dr. A.M. Brouwer (University of Amsterdam) Local Organiser;
Dr. R. Peschar (University of Amsterdam) Local Organiser

Conference Programme

The programme consists of four sessions of oral presentations. A detailed
provisional programme is attached below. 
On both days there will be a session of ca. three hours which will include
buffet lunch, poster session and a commercial exhibition, all in the same
location.
Abstracts (one page A4, ready for reproduction) of contributed posters should
be sent to Dr. A.M. Brouwer at the address below before August 26.  

REGISTRATION

The registration fee is DFL. 350 for regular participants, DFL. 225 for 
students. To quality for the reduced rate students must include a letter
from their research supervisor. The registration fee includes a book of
abstracts, lunches, coffee and tea during breaks, and an informal dinner on
monday evening. 
The registration form is available at the conference WWW page or will be sent
upon request at the (E-mail) adress given below.

Conference WWW page:

   Http://krop.chem.uva.nl/mgms/

The registration fee should be paid to ABN/AMRO Bank, Sarphatistraat 47-55,
Amsterdam, account 48.10.92.242 of A.M. Brouwer/MGMS

Conference adress (abstracts/registration forms) :

Dr. A.M. Brouwer
University of Amsterdam, Laboratory of Organic Chemistry
Nieuwe Achtergracht 129, NL-1018 WS Amsterdam, The Netherlands
Fax  31 (0)20 5255670, E-mail: [email-masked]

Hotel accommodation can be booked through Carlson Wagonlit.
Fill out the hotel form, available at the conference WWW page, and send it to:

   Carlson Wagonlit Travel          Phone: 31 20 6241361
   Dam 19                           Fax  : 31 20 6235107
   1012 JS Amsterdam
   The Netherlands

The hotel deposit should be paid directly to Carlson Wagonlit (see Hotel
Reservation form)

Please note that September is a holiday season in Amsterdam so hotel
rooms may be difficult to get.  

CONFERENCE PROGRAMME (provisional)

*Monday 9th September*

08:00	Registration, coffee, set-up posters

09:10	Opening Remarks and Welcome - H. Schenk, Dean of Chemistry, UvA

Session 1 - Catalysis and Surfaces

09:20	R.A. van Santen, Eindhoven University of Technology - 
        Computational advances in heterogeneous catalysis

10:10	E.J. Baerends, Free University of Amsterdam - Density Functional 
        slab calculations for absorption of atoms and molecules on surfaces: 
        Ag/Si(111) and H2/Cu(100)

11:00	Coffee

11:20	J.D. Gale, Imperial College, London - A first principles study of 
        the adsorption and reactions of methanol in zeolites

12:10	S.R. Blaszkowski, Eindhoven University of Technology - A 
        theoretical study of C-C bond formation in the methanol to gasoline  
        process

12:35	D.W. Price, University of Reading - Understanding metal-olefin 
        chemistry: a density functional approach

13:00	Informal lunch followed by poster session 1, exhibition, coffee

Session 2 - Fluids and Surfactants

16:00	B. Smit, Shell R&T Centre, Amsterdam - Simulating the adsorption 
        in porous media: from zeolites to well-bores

16:50	D. Tildesley, Imperial College, London - title to be announced

17:40	Close
19:30	Conference Dinner

*Tuesday 10th September*

Session 3 - Polymers and Materials

09:00	W.A. Goddard III, Caltech - Recent advances in molecular 
        modelling of materials, with applications to polymers, semiconductors, 
        metal alloys and catalysts

09:50	J.H.R. Clarke, UMIST - Structure and ion mobility in dry ionic 
        polymers; a molecular dynamics study

10:40	Coffee

11:00	N.F.A. van der Vegt, University of Twente - Molecular dynamics 
        simulations of polymer melts: the effect of structure generation on gas 
        solubilities

11:25	S.A. Kruegel, University of Marburg - Structure and properties of 
        cycloolefinic polymers: simulation and experiment

11:50	F. Mueller-Plathe, MPIP, Mainz - Small molecules inside polymers: 
        membranes, swelling, polymer electrolytes

12:40	Informal lunch followed by poster session 2, exhibition

Session 4 - Crystalline Systems

15:00	A.M. Schneider, Ludwig-Maximilians University, Munich - Molecular 
        mechanics study of organometallic complexes in crystalline silica 
        matrices using the ESFF force field

15:25	Coffee

15:45	P. Capkova, University of Amsterdam - Modelling of intercalated 
        montmorillonites

16:10	K.J. Roberts, Heriot Watt University - The use of molecular 
        modelling techniques in understanding the processing of speciality 
        chemical products

17:00	Close and departure

*END*

TRAVEL INFORMATION

There are frequent direct flights from US and European cities to 
Schiphol airport, located 20 minutes by train from Amsterdam Central 
Station (CS).

Amsterdam enjoys a fully integrated network of  tram, bus and metro
routes. The cheapest way to use public transport is to purchase a
stripcard (15 or 45 strips) available at Schiphol and CS train stations.
Two strips must be punched for each journey within the central area
(includes the university). 

CONFERENCE VENUE

The conference will be held at the buildings E and M of the Roeterseiland
complex of the University of Amsterdam. 
  Registration, lunch and poster session take place in the hall of the
E builing (Faculty of Economics)  Adress: Roetersstraat 11 
  Oral sessions will be held in the M building (B.C.P. Jansen Institute)
Plantage Muidergracht 12.
Buildings E and M are within two minutes walking distance

ARRIVAL AT THE CONFERENCE VENUE

The conference venue can be reached easily by public transport:

From Schiphol airport :
   Take the train to Amsterdam CS
 
From Amsterdam CS:

   - By metro/sneltram : All directions stop at Weesperplein 
       Take the exit marked Weesperstraat/Valckenierstraat.
       Walk through the Valckenierstraat and take a left-turn into
       the Roeterstraat.  
    
   - By tram : Take line 9 and get off at the stop 
        Plantage Middenlaan/Plantage Parklaan. Take a right-turn 
        into the Roetersstraat at the crossing near the tram stop.

If you arrive by car:

   Take the exit S112 of the Ring(road) Amsterdam and follow the signs
   'Centrum'. The city is entered at a round-about (Prins Bernhard Plein).
   Follow the main road to the right in direction 'Centrum'. After a few
   hundred meters the name of the main road changes from 'Wibautstraat' to
   'Weesperstraat'. Take then a right-turn into the 'Nieuwe Achtergracht'
   that ends at the Roeterstraat.

   Please note there is no free parking near the conference venue
                        --

FURTHER INFORMATION

Left Luggage - Left luggage facilities are available at Amsterdam CS 
(West side).

Taxi rides - Taxi rides are quite expensive (prices are indications):

   Schiphol- Conference site : Dfl. 70,-
   Amsterdam CS- Conference site: Dfl. 15,-

Telephone cards can be purchased at the GWK bank at Amsterdam CS (near 
the left luggage).