Subject: IFP Molecular Modeling Conference

From: "Herve Toulhoat" <[email-masked]>
Date: Thu, 28 Sep 1995 19:20:57 +0100

Please find attached a corrected piece of information

-- 

=============================================================
Dr HERVE TOULHOAT
Group Leader
Molecular Modeling and Computational Chemistry
Division of Computer Science and Applied Mathematics
INSTITUT FRANCAIS DU PETROLE
1 & 4 Avenue de Bois-Preau
BP 311 92506 RUEIL-MALMAISON Cedex FRANCE
TEl: +33-1-47-52-73-50
FAX: +33-1-47-52-70-22
Email: [email-masked] (or [email-masked])
==============================================================
Molecular Modeling in the Oil and Gas Sciences
International Conference   -  October 23-24, 1995 - Rueil-Malmaison, France

Venue and date
This conference will be held at the Institut Français du Petrole, 
1 avenue de Bois-Preau, 92500 Rueil-Malmaison, France, on Monday, 
October 23, and Tuesday, October 24, 1995.

Programme

In correlation with the exponential growth of computer power availability,
molecular modeling methods impose themselves at present as unique tools 
in all areas of chemical and physico-chemical research. These methods 
encompass computational quantum chemistry as well as forcefield-based 
molecular dynamics and Monte Carlo simulations of statistical ensembles. 
Oil and gas technologies rely largely on a basic knowledge of specific 
chemical and physico-chemical processes at the molecular level. Therefore, 
they are primarily concerned with advances in molecular modelling methods. 
The purpose of the conference is to gather academic scientists and 
representatives from industrial research, in order to review the state 
of the art and to identify promising opportunities as well as present 
limitations. 

Sunday, October 22

4:00 pm - 7:00	Welcome and registration, Novotel Atria Hotel , 21 rue Edouard 				Belin, Rueil-Malmaison
5:00 pm - 7:00	Icebreaker, Novotel Atria Hotel

Monday, October 23

8:00 am		Welcome and registration at IFP
9:15		Welcome words
9:30		Opening Address by Dr B. Tissot, IFP Deputy General Manager

10:00 am	Session 1: Catalysis

10:00		Review Conference: Theoretical Catalysis, by Prof. R.A. Van
 		Santen, Eindhoven University of Technology

11:00 am  	coffee break

11:30		Support Effect in Partial Oxidation of Alcanes Catalysed by 
		Vanadium Pentoxide, by D. Sayle and C.R.A. Catlow, The Royal
 		Institution of Great Britain, P. Nortier and M. A. Perrin, 
		Rhône-Poulenc

12:00		Accurate Prediction of Acidities at the DFT Level:
		Application to Solid Superacid Catalysts, 
		by S. Clemendot, Total, and H. Toulhoat, IFP

12:30 pm  	lunch

2:00 pm		Session 2: Phase Equilibria and Adsorption

2:00		Review Conference: Molecular Simulation of Fluid Phase 					Equilibria and Adsorption, by Prof. K. Gubbins, Cornell 					University 

3:00		Simulations of Complex Fluids: from Methane to Long Chain
 		Alkanes, by B. Smit, Shell

3:30		Applications of Molecular Modeling to the Study of Different 
		Interaction Phenomena Involving Small Molecules (N2, O2, 
		Rare Gases), by C. Mellot, Air Liquide

4:00  pm  	coffee Break

4:30 pm		Session 3: Transport Phenomena

4:30		Review Conference: Molecular Level Simulations of Transport
 		Properties in Molecular Fluids and Fluid Mixtures,
		by Prof. A. Fuchs, CNRS/University Paris Sud Orsay

5:30		Adsorption of Paraxylene in NaY Zeolite: Localisation of
 		Molecules, Interaction Energies and Diffusion Properties, 
		by D.Espinat, G. Schrimpf and B. Tavitian, IFP

6:00		Prediction of UV Oligomer/Monomer Blends Viscosities, 
		by E.Pezron, Cray Valley

6:30 		Shuttle bus to Atria Novotel Hotel
7:30 		Shuttle buses from the hotels to the Conference Dinner 
8:30 		Conference Dinner 
11:00 		Shuttle buses to the hotels

Tuesday, October 24

9:00		Conference on Computational Issues: Present Status of 
		Computational Chemistry, and Tentative Extrapolations Based
 		on Expectation of High Performance Parallel Hardware and on
 		Novel Developments in Computational Methods, 
		by Prof. E. Clementi, ULP Strasbourg

10:00 am	Session 4: Materials to Their Limits

10:00		Review Conference: Atomistic Modelisation of Polymeric 
		Materials Properties, by Prof. L. Monnerie, ESPCI Paris

11:00 am  	coffee break

11:30		Empirical Calculation of 13C NMR Chemical Shifts in Polymers
 		by Multilinear Regression and Molecular Modeling, by P.S. da
 		Silva Pinto, R.P. Eustache, and M. Audenaert, Elf Atochem,
		and J.M. Bernassau, Elf Sanofi

12:00		Predicting and Understanding the Elastic Properties of 
		Polymers Using Atomistic Simulations, by M. Zehnder, 
		ETH Zürich

12:30 pm  	lunch

2:00 pm		Session 5: Colloids, Additives, Lubricants

2:00		Review Conference:  Old and New Phases in Colloid-Polymer
 		Mixtures, by Prof. D. Frenkel FOM Institute for Atomic and
 		Molecular Physics, Amsterdam

3:00		Molecular Modeling Study of Organic Additives Suitable for
 		Inhibition and Removal of Scale, by K. Schoffel, Norsk Hydro

3:30		Molecular Modeling of Asphaltenes, by I. Kowalewski, 
		M.Vandenbroucke and A.Y. Huc, IFP, M.J. Taylor, TACIT, 
		and J.L. Faulon, Sandia National Laboratories

4:00		Copper Corrosion Mechanisms of Organopolysulfide Antiwear
 		Lubricant Additives  by  A.M. Chaka, The Lubrizol Company,
 		J.Harris and X.P. Li Biosym Technologies Inc.

4:30 pm		Round table discussion: Present and Future Roles of Molecular
 		Modeling Techniques in Industrial R&D

5:30 pm  	refreshments

Access
A map of access and a pass to enter IFP will be sent with the 
letter of acknowledgement.

Scientific Correspondent			Seminar Secretariat
Herve Toulhoat					Yolande Rondot
Fax: 33 (1) 47 52 70 22				Fax: 33 (1) 47 52 70 96
Institut Français du Petrole			Institut Français du Petrole
E-mail: [email-masked]

Administrative secretariat (Registration, payment, accommodations)
Mrs Sonia Weisbecker
Treasure Tours International (TTI)
15, rue de l'Arcade, 75008 Paris, France
Tel : 33 (1) 42 65 05 69, Fax : 33 (1) 42 66 04 47.

Registration	Before September 22: FF 2,200 (VAT included) per delegate.
		After September 22: FF 2,500 (VAT included) per delegate.

To register please complete the enclosed registration form and send it to 
the administrative secretariat with your payment. To be taken into account, 
the registration form must be accompanied by the corresponding payment.The 
registration fee covers attendance at the conference, the proceedings of 
the conference, the lunches and coffee breaks, the icebreaker reception and 
the dinner of the conference, and transportation from the hotels to the 
dinner and back. It does not cover the accommodations.

Upon receipt of the registration form and corresponding payment, the 
administrative secretariat, TTI, will send each participant a letter 
of acknowledgment with a map of access to IFP and a pass.

Accommodations
Accommodations are not included in the conference registration fee. 
Indicate your category of hotel and the number of night(s) by means 
of the registration form enclosed.

Hotel fees 
(continental breakfast included)
			Single room	Double room

Atria Novotel***	FF 400 		FF 450
(including transportation to and from IFP each day)
	
Le Cardinal***		FF 320		FF 390

Theses hotels are located in Rueil-Malmaison.

A shuttle bus will ensure transportation from the Atria Novotel hotel to 
IFP in the morning and back in the evening, during the 2 days of 
the conference. On Monday 23 and Tuesday 24, the shuttle bus will leave 
the Atria Novotel at 8:30 am.

The Cardinal hotel is located 10 min. walking distance.

Any reservation request must be accompanied by a deposit corresponding to the 
total number of nights booked. In case of cancellation after September 22, or 
no-show at the hotel, the sum corresponding to one night will be kept by the 
administrative secretariat.
Payment
All fees are payable in French Francs only,
- by check to the order of "TTI S.A./ IFP",
- by credit cards: Visa, Eurocard-Mastercard,
- by bank transfer to: Union de Banques a Paris (UBP), 22 place de la 
Madeleine, 75008 Paris, acount number 30938-80-00138006001 RIB 37.
Participants are responsible for all bank charges.

Conditions of cancellation
In case of cancellation notified before September 22, 1995, total refund.
After September 22, 1995, total refund less FF 300 withheld for administrative 
charges, and the sum corresponding to one night deposit at the hotel.
All cancellations must be notified in writing to the administrative secretariat.
Participants residing outside France should notify the administrative 
secretariat of their bank account number along with the full name and 
address of the bank to which refunds should be made.

Official Languages
English and French will be the official languages. The papers can be presented 
in English or French  (simultaneous interpretation provided).

Texts of the conference
The proceedings will be published after the conference, in a special issue of 
La Revue de l'Institut Français du Petrole. Each participant will receive one 
volume.
For all additional orders please contact Editions Technip, 27 rue Ginoux, 
75015 Paris, France ; tel.: (1)45 78 33 80, fax: (1)45 75 37 11.

Visa
Entrance to France still requires a visa from many countries outside 
the European Community. Please contact the French embassy or consulate 
in your country, or your travel agency, to check whether or not you will 
need a visa.

Registration desk
Sunday 22: Atria Novotel, from 4:00 pm to 7:00 pm (21 rue Edouard Belin,
Rueil-Malmaison)
Monday 23: IFP, from 8:00 am to 6:30 pm
Tuesday 24: IFP, from 8:00 am to 5:00 pm

Icebreaker reception
You are cordially invited to the Icebreaker reception to be held at the 
Atria Novotel, on Sunday October 22, 1995, from 5:00 pm to 7:00 pm.

Conference dinner 
A conference dinner will be held, for all participants, on Monday 23, in the 
evening.It is included in the registration fee as well as the transportation 
>from the hotels to the restaurant and back. Accompanying persons who wish to 
participate may register for an additional sum of FF 400 (including 
transportation) to the administrative secretariat. Please mention it on 
the registration form.

The conference at a glance:

Sunday October 22 	Monday October 23 		Tuesday October 24
--------------------------------------------------------------------------------------------------	
			8:00 am: opening of the  	8:00 am: opening of the
			registration desk at IFP	registration desk at IFP
			9:15 am: papers		      	9:15 am: papers
--------------------------------------------------------------------------------------------------	
			12:30 pm: lunch			12:30 pm: lunch
--------------------------------------------------------------------------------------------------	
4:00 pm - 7:00 pm: 	2:00 pm - 6:30 pm: 		2:00 pm: papers
welcome,registration 	papers				4:30 pm: discussion
at the Atria Novotel 	8:00 pm: 			5:30 pm: refreshments
5:00 pm - 7:00 pm: 	conference dinner 
icebreaker reception
--------------------------------------------------------------------------------------------------	

Institut Français du Petrole - BP 311 - 1 & 4 av.de Bois Preau -
 92506 Rueil-Malmaison Cedex - France
Tel: 33 (1) 47 52 60 00  -  Fax: 33 (1) 47 52 70 00  -  Telex: 634202 F

-----8<--------------------------------------------------------------------
BULLETIN D'INSCRIPTION / REGISTRATION FORM

A retourner a / To be returned to :	
	
	Treasure Tours International
	Ms Sonia Weisbecker
	15 rue de l'Arcade - 75008 Paris - France
	Tel : 33-1 42 65 05 69 - Fax : 33-1 42 66 04 47 

Participant / Delegate

Nom / Family name :
Prenom / First name :
Entreprise / Company :
Fonction / Position :
Adresse / Address :

Ville / City :	
Code postal / Zip Code :
Province / State :	
Pays / Country :
Tel :	Fax :

I - Inscription a la Conference / Registration to the Conference

* S'inscrit a la Conference (2.200 FF avant le 22 septembre, 
2.500 FF apres le 22 septembre)		
  Registers to the  Conference  (FF 2,200 before September 22, 
FF 2,500 after September 22)		
		
* Inscrit une personne accompagnante au diner de la conference ( 400 FF)		
  Registers an accompanying person to the conference dinner (FF 400)		
		
TOTAL 1 		
Souhaitez-vous des repas vegetariens ? / Do you prefer vegetarian meals ?

II - Hebergement / Accommodation

Date d'arrivee / Date of arrival :......................................	
Date de depart / Date of departure :...............................

Hotels		Rooms	Price/night(a)	#nights (b)	Total deposit (a x b)
Atria ***	Single	400 FF		
		Double	450 FF		
Cardinal***	Single	320 FF		
		Double	390 FF		

TOTAL 2	

Paiement / Payment
En francs français seulement / In French francs only                                                 TOTAL 1 + 2
	
Par cheque a l'ordre de TTI S.A./IFP
By check payable to TTI S.A./IFP	

or

Par virement bancaire / By bank transfer	
Union de Banques a Paris (UBP), 
22 place de la Madeleine, 75008 Paris, France 
Compte n° / Account number:  30938-80-00138006001 RIB37

or

Par carte bancaire / By credit card 	
Visa  	
Eurocard-Mastercard 
Numero de la carte / Card number 
Date d'expiration / Expiration date.

Date:  
Signature:
----------------------------------------------------------------------------