Rencontres scientifiques de l’IFP “Avancées de la recherche dans la conception rationnelle de catalyseurs et d’absorbants” IFP-Lyon, 14-16 décembre 2005

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-En premier lieu, la description détaillée des phases actives CoMo et NiMo des catalyseurs HDS industriels, et de leur interaction avec des molécules réactives.
De plus, dans le domaine des simulations classiques, nous avons besoin de champs de forces qui nous permettent de traiter la séparation des composés oxygénés de la biomasse, par exemple. On attend également d'importants progrès dans la prédiction par les méthodes de physique statistique des coefficients de diffusion effective dans les solides microporeux.

Ladies and Gentlemen, dear Colleagues
First of all I would like to welcome you in the name of the president of IFP and of the members of the steering committee of this international conference dedicated to the design of catalysts and sorbents.
This meeting takes place in the framework of the "scientific meetings of IFP" which are usually organised twice a year and which aim at discussing the more recent and striking scientific advances in the various technical areas interesting the oil and gas industries.
They constitute, for IFP, an effective means to play one of its main roles which is to facilitate the diffusion towards industry of emerging concepts or new technologies elaborated in research laboratories.
By inviting several recognized experts from different disciplines and from given fields of application, the scientific meetings of IFP provide a forum of exchange and debate allowing university and industrial speakers to share their experiences and their results.
One of our objectives, is to select, together, the directions of long term and medium term research programs allowing us to eliminate in the future the technological barriers restricting today's achievements of our industry.
Since their creation in 1989, these scientific meetings have dealt with topics as varied as thermodynamics of natural gas, multiphase chemical reactors, characterization of oil reservoirs or two stroke engines which cover the different aspects of IFP's research program.
This conference is focused on the design of high performance catalysts and sorbents in order to allow the petrochemical, refining and automotive industries to face the numerous technical and economic challenges linked to sustainable development. In the past few years, it has been proven that major progress can be expected from close interaction between experimental research and advanced modelling techniques.
We have planned to discuss recent progress in combined cutting-edge experimental and molecular modelling techniques. The latter are based both on density functional theory and on classical Monte Carlo simulation approaches. Several examples illustrating the potential of these techniques to understand and control complex catalyst systems will be presented, such as cracking of alkanes, reactivity of oxide supports, Fischer-Tropsch synthesis and the water gas shift reaction.

IFP-Lyon, 14-16 December 2005
A round table will be devoted to the powerful association of molecular modelling and high throughput experimentation to identify new efficient catalysts. It will be a major challenge in the coming years to design intelligent screening techniques based on an understanding of active catalytic sites and of adsorption in microporous molecular sieves.
During the last five years, some of the most noticeable advances in catalyst and sorbent design arising from molecular modelling techniques are worth a mention: -First, the detailed description of the CoMoS and NiMoS active phases of industrial HDS catalysts, and of their interaction with reactants.
-Second, a fresh look at gamma-alumina bulk and surface properties, of major relevance for the preparation of most catalysts in refining.
-Third, the very subtle mechanisms involved in selective hydrogenations on noble metals and their alloys unravelled by the combination of ab initio simulation and surface science studies.
-Moreover, the understanding of complex separation mechanisms by microporous solids, such as zeolites, has made major progress in just a few years thanks to Grand Canonical Monte Carlo and related simulation techniques to a point where we can envisage also the systematical computational design of sorbents.
However, numerous and various issues remain to be solved, like for instance: -the description of interactions between active nanoparticles and support surfaces and their effects on reactivity; -ab initio design of new complex nanoporous frameworks; -finally, entropic driving forces occurring in separations in highly loaded molecular sieves.
From a methodological standpoint, major issues still exist.
For DFT, several examples can be mentioned: -tractable ways to include a better description for dispersion energy; -larger scale calculations through for example, faster order N methods or new QM/MM schemes; -more reliable automated methods for transition state searches on the Born-Oppenheimer surface when reaction paths include many degrees of freedom.
Moreover, in the area of classical simulations, we need potential energy functions enabling us to face requests such as separation of oxygenated compounds from biomass, for example. Much progress is also expected in the prediction by statistical physics methods of effective diffusion coefficients in microporous solids.
The different sessions of this conference will cover some of these various topics.
It will be, I think, a very well-documented review because of the presence of the main research teams having a significant worldwide contribution both in molecular modelling and experimental approach of catalysts and sorbents.
We feel particularly honoured to welcome to IFP eminent specialists who are also, for many of you, excellent friends and correspondents of the IFP teams. The majority are from European countries such as Austria, Belgium, Denmark, Germany, Spain, the United Kingdom, the Netherlands but we also have colleagues from the United States and from Russia.
To summarise, I think that we have, for these two days, all the ingredients to ensure high level scientific exchanges and to bring new insights on open questions such as the above mentioned. This should help us to implement the efficient research strategies required to prepare our future; I also hope that this meeting will result in closer links between all attendees.
I would especially like to thank all the speakers for the time invested in preparing their talk and in writing corresponding articles. They are to a large extend responsible for the success of this conference.
Finally, I would like to congratulate the IFP team: the project leader, Pascal Raybaud, from the Applied Chemistry and Physical Chemistry Research Division, his close advisor, Gil Mabilon, deputy manager of the Catalysis and Separation Research Division, and Frédérique Léandri from the Communication Division for having taken on the heavy task of organising this seminar with enthusiasm, dynamism and efficiency.

Jacqueline Lecourtier
Scientific Director