Subject: Netscape: Information About Computational Chemistry List

From: Dr Herve TOULHOAT <[email-masked]>
Date: Thu, 28 Sep 95 14:57:25 0000

http://www.ccl.net/ccl/help.html#3

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 Frangais du Petrole, 1 avenue de Bois-Preau, 92500 Rueil-Malmaison, France, on Monday, October 23, and Tuesday, October 24, 1995.

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 Frangais du Petrole					Institut Frangais 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 adress 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 Frangais 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 and 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 Frangais 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

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, Rhtne-				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 Z|rich

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

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 per 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 frangais 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 n0 / 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  ...........................................