IFP Énergies nouvelles

To make practical the molecular dynamics simulation of large scale reactive chemical systems (1000s of atoms), we developed ReaxFF, a force field for reactive systems. ReaxFF uses a general relationship between bond distance and bond order on one hand and between bond order and bond energy on the other hand that leads to proper dissociation of bonds to separated atoms. Other valence terms present in the force field (angle and torsion) are defined in terms of the same bond orders so that all these terms go to zero smoothly as bonds break. In addition, ReaxFF has Coulomb and Morse (van der Waals) potentials to describe nonbond interactions between all atoms (no exclusions). These nonbond interactions are shielded at short range so that the Coulomb and van der Waals interactions become constant as Rij → 0. We report here the ReaxFF for hydrocarbons. The parameters were derived from quantum chemical calculations on bond dissociation and reactions of small molecules plus heat of formation and geometry data for a number of stable hydrocarbon compounds. We find that the ReaxFF provides a good description of these data. Generally, the results are of an accuracy similar or better than PM3, while ReaxFF is about 100 times faster. In turn, the PM3 is about 100 times faster than the QC calculations. Thus, with ReaxFF we hope to be able to study complex reactions in hydrocarbons.

Les études fondamentales réalisées sur les kérogènes à l'aide de diverses méthodes physico-chimiques d'analyse ont permis de mettre au point une méthode et un appareillage adaptés à l'exploration pétrolière. On expose dans cet article la mise au point de cette méthode et on montre, à l'aide des paramètres qu'elle permet d'obtenir, ses applications dans le domaine de l'exploration pétrolière - reconnaissance des différents types de roche mère et de leur potentiel pétrolier; - caractérisation de leur degré d'évolution (zone à huile - zone à gaz). On montre aussi que cette méthode convient particulièrement bien à l'estimation du rendement en huile des roches bitumineuses et à l'étude de la qualité et du rang des charbons.

The Rock-Eval 6 apparatus is the latest version of the Rock-Eval product line, commercialized since 1996 by Vinci Technologies. The present work describes the methodology developed at IFP for reliable data acquisition and endorses the quality of geochemical parameters acquired with Rock-Eval 6. Data were obtained on 147 source rocks from various sedimentary basins, of different organic matter types and maturity stages. Intrinsic correlations for two different Rock-Eval 6 apparatus were performed and the obtained data set shows an excellent consistency and good reproducibility conditions for the whole set of Rock-Eval parameters. Complete recovery of total carbon (TC) by Rock-Eval 6 was confirmed by comparison with elemental analysis. In order to check the carbon partition (mineral vs. organic) determined by Rock-Eval 6, measurements of mineral carbon (MinC) and total organic carbon (TOC) were performed by alternative techniques. TOC measured by Rock-Eval 6 was compared to that obtained either by: the Leco apparatus for bulk rocks; elemental analysis for kerogens; and calculation from the mass balance determined after destruction of mineral matrix and the carbon concentration determined by elemental analysis on recovered kerogens for bulk rocks. The results display a good correlation for the whole concentration range (0-90 wt% TOC), when comparing elemental analyses and Rock-Eval 6 for source rocks and kerogens. However, comparison of Rock-Eval 6 with Leco data leads to larger deviations while correlation factors are still good. For a subset of kerogen samples, preparative pyrolysis was performed in order to confirm the value of 83 wt% for the organic carbon of the total S2 peak for any rock with any organic type and to check the absolute value of the S2 peak by gas chromatography analysis of pyrolysis by-product. MinC measured with Rock-Eval 6 was compared to that determined by: weight loss after HCl treatment; the acidimetry technique; and calculation after TC, mass balance from kerogen isolation and organic carbon measurement on kerogen by elemental analysis. The results display a good correlation for the whole concentration range (0-12 wt% MinC), when comparing elemental analyses and Rock-Eval 6. However, comparison of Rock-Eval 6 with acidimetry data leads to larger deviations while correlation factors are still good while comparison with weight loss is poor. As a whole an excellent reliability of TOC and MinC obtained by Rock-Eval 6 was demonstrated, and consequently, it is now possible to get at once the total organic and mineral carbon mass balance for a given rock. Recommendations are proposed regarding the standard samples and analytical methods selected for calibrating the Rock-Eval 6 over a large mineral and organic carbon range. Consistency between S2 and Tmax measured by Rock-Eval 2 and Rock-Eval 6 for Types I and II bulk rocks was also checked. A good correlation was obtained for S2, even though S2 values are slightlyhigher when measured with Rock-Eval 2. It was demonstrated that this is due to carrier gas (nitrogen vs. helium) by running measurements with a Rock-Eval 6 under helium, the difference ranging from 5 to 10 relative wt% for most studied samples. For Tmax correlation, data are much more scattered and as a general trend Tmax obtained by Rock-Eval 6 are higher than Tmax obtained by Rock-Eval 2 and the difference increases with Tmax: this is due to the fact that the probe measuring the temperature in the Rock-Eval 2 is located in the oven wall, consequently Tmax determination is highly dependent on the setup and calibration of the apparatus. A special attention was given for temperature measurement in the Rock-Eval 6, where the probe is in contact with the crucible containing the sample, leading to much more reliable data.

Successful petroleum exploration relies on detailed analysis of the petroleum system in a given area. Identification of potential source rocks, their maturity and kinetic parameters, and their regional distribution are best accomplished by rapid screening of rock samples (cores and/or cuttings) using the Rock-Eval apparatus. The technique has been routinely used for about fifteen years and has become a standard tool for hydrocarbon exploration. This paper describes how the new functions of the latest version of Rock-Eval (Rock-Eval 6) have expanded applications of the method in petroleum geoscience. Examples of new applications are illustrated for source rock characterization, reservoir geochemistry, and environmental studies, including quantification.

Abstract La co‐réaction des oléfines cycliques avec les oléfines acycliques en présence des systèmes WOCl 4 /Al(C 2 H 5 ) 2 Cl et WOCl 4 /Sn(C 4 H 9 ) 4 conduit à une télomérisation de l'oléfine cyclique; aux extrémités des molécules de télomère sont fixés deux groupements, identiques ou différents, issus de l'oléfine acyclique par une réaction non consécutive. Ont été plus particulièrement étudiés: le cyclopentène et le cyclooctène d'une part, le pentène‐2, le pentène‐1, le butène‐2 et le propylène d'autre part. Le cyclooctadiène‐1.5 et le cyclododécatriène‐1.5.9 réagissent avec le pentène‐2, par réaction non consécutive, en tant que reste CHCH 2 CH 2 CH. La répartition des télomères obéit à une loi statistique. On propose un schéma réactionnel en accord avec les faits observés dans la réaction de disproportion des oléfines acycliques, la polymérisation des oléfines cycliques et la télomérisation des oléfines cycliques par les oléfines acycliques.

The Yen–Mullins model, also known as the modified Yen model, specifies the predominant molecular and colloidal structure of asphaltenes in crude oils and laboratory solvents and consists of the following: The most probable asphaltene molecular weight is ∼750 g/mol, with the island molecular architecture dominant. At sufficient concentration, asphaltene molecules form nanoaggregates with an aggregation number less than 10. At higher concentrations, nanoaggregates form clusters again with small aggregation numbers. The Yen–Mullins model is consistent with numerous molecular and colloidal studies employing a broad array of methodologies. Moreover, the Yen–Mullins model provides a foundation for the development of the first asphaltene equation of state for predicting asphaltene gradients in oil reservoirs, the Flory–Huggins–Zuo equation of state (FHZ EoS). In turn, the FHZ EoS has proven applicability in oil reservoirs containing condensates, black oils, and heavy oils. While the development of the Yen–Mullins model was founded on a very large number of studies, it nevertheless remains essential to validate consistency of this model with important new data streams in asphaltene science. In this paper, we review recent advances in asphaltene science that address all critical aspects of the Yen–Mullins model, especially molecular architecture and characteristics of asphaltene nanoaggregates and clusters. Important new studies are shown to be consistent with the Yen–Mullins model. Wide ranging studies with direct interrogation of the Yen–Mullins model include detailed molecular decomposition analyses, optical measurements coupled with molecular orbital calculations, nuclear magnetic resonance (NMR) spectroscopy, centrifugation, direct-current (DC) conductivity, interfacial studies, small-angle neutron scattering (SANS), and small-angle X-ray scattering (SAXS), as well as oilfield studies. In all cases, the Yen–Mullins model is proven to be at least consistent if not valid. In addition, several studies previously viewed as potentially inconsistent with the Yen–Mullins model are now largely resolved. Moreover, oilfield studies using the Yen–Mullins model in the FHZ EoS are greatly improving the understanding of many reservoir concerns, such as reservoir connectivity, heavy oil gradients, tar mat formation, and disequilibrium. The simple yet powerful advances codified in the Yen–Mullins model especially with the FHZ EoS provide a framework for future studies in asphaltene science, petroleum science, and reservoir studies.

Global optimization techniques, such as dynamic programming, serve mainly to evaluate the potential fuel economy of a given powertrain configuration. Unless the future driving conditions can be predicted during real-time operation but the results obtained using this noncausal approach establish a benchmark for evaluating the optimality of realizable control strategies. Real-time controllers must be simple in order to be implementable with limited computation and memory resources. Moreover, manual tuning of control parameters should be avoided. This article has analyzed two approaches, namely, feedback controllers and ECMS. Both of these approaches can lead to system behavior that is close to optimal, with feedback controllers based on dynamic programming. Additional challenges stem from the need to apply optimal energy-management controllers to advanced HEV architectures, such as combined and plug-in HEVs, as well as to optimization problems that include performance indices in addition to fuel economy, such as pollutant emissions, driveability, and thermal comfort

Conçue pour répondre aux besoins de l'exploration pétrolière, la méthode de pyrolyse Rock-Eval est maintenant largement utilisée. Elle fournit, en effet, et d'une façon rapide, différentes informations sur le contenu organique des roches, telles que le potentiel pétrolier des séries rencontrées, la nature des kérogènes, leur état de maturation. En ce qui concerne le matériel, deux nouvelles versions ont été mises au point à l'Institut Français du Pétrole (IFP) depuis l'apparition en 1977 des premiers appareils Rock-Eval : un Rock-Eval II complètement automatisé grâce à un microprocesseur et doté, en option, d'un module de dosage du carbone organique; un Rock-Eval III (Oil Show Analyzer) qui se distingue du précédent par le fait qu'il analyse séparément le gaz et l'huile et qu'il effectue le dosage du carbone organique à la place du pic S3. En ce qui concerne l'interprétation de la méthode, l'expérience acquise tant par les applications aux bassins sédimentaires que par les études expérimentales menées en laboratoire a permis de mieux connaître les paramètres utilisés (pics S1, S2, S3, température de pyrolyse Tmax) à travers leurs variations et, de là, de mieux discerner les limites d'application de la méthode. En ce qui concerne l'application de la méthode, la représentation verticale des résultats sous forme de logs géochimiques conduit à une interprétation à la fois efficace et pratique. Des abaques et des diagrammes de référence permettent de caractériser les roches mères (potentiels pétroliers, types de matière organique, degré d'évolution, altérations. . . ) ainsi que les phénomènes de migration. L'établissement de cartes géochimiques à l'échelle du bassin devient alors possible. Enfin la méthode est sortie du domaine de l'exploration pétrolière proprement dite pour trouver des applications à l'étude des charbons, des roches bitumineuses, des sédiments récents et même aux techniques du raffinage et de la récupération secondaire des bruts.

BACKGROUND: Mycoparasitism, a lifestyle where one fungus is parasitic on another fungus, has special relevance when the prey is a plant pathogen, providing a strategy for biological control of pests for plant protection. Probably, the most studied biocontrol agents are species of the genus Hypocrea/Trichoderma. RESULTS: Here we report an analysis of the genome sequences of the two biocontrol species Trichoderma atroviride (teleomorph Hypocrea atroviridis) and Trichoderma virens (formerly Gliocladium virens, teleomorph Hypocrea virens), and a comparison with Trichoderma reesei (teleomorph Hypocrea jecorina). These three Trichoderma species display a remarkable conservation of gene order (78 to 96%), and a lack of active mobile elements probably due to repeat-induced point mutation. Several gene families are expanded in the two mycoparasitic species relative to T. reesei or other ascomycetes, and are overrepresented in non-syntenic genome regions. A phylogenetic analysis shows that T. reesei and T. virens are derived relative to T. atroviride. The mycoparasitism-specific genes thus arose in a common Trichoderma ancestor but were subsequently lost in T. reesei. CONCLUSIONS: The data offer a better understanding of mycoparasitism, and thus enforce the development of improved biocontrol strains for efficient and environmentally friendly protection of plants.

Conçue pour répondre aux besoins de l'exploration pétrolière, la méthode de pyrolyse Rock-Eval est maintenant largement utilisée. Elle fournit, en effet, et d'une façon rapide, différentes informations sur le contenu organique des roches, telles que le potentiel pétrolier des séries rencontrées, la nature des kérogènes, leur état de maturation. En ce qui concerne le matériel, deux nouvelles versions ont été mises au point à l'Institut Français du Pétrole (IFP) depuis l'apparition en 1977 des premiers appareils Rock-Eval : un Rock-Eval II complètement automatisé grâce à un microprocesseur et doté, en option, d'un module de dosage du carbone organique; un Rock-Eval III (Oil Show Analyzer) qui se distingue du précédent par le fait qu'il analyse séparément le gaz et l'huile et qu'il effectue le dosage du carbone organique à la place du pic S3. En ce qui concerne l'interprétation de la méthode, l'expérience acquise tant par les applications aux bassins sédimentaires que par les études expérimentales menées en laboratoire a permis de mieux connaître les paramètres utilisés (pics S1, S2, S3, température de pyrolyse Tmax) à travers leurs variations et, de là, de mieux discerner les limites d'application de la méthode. En ce qui concerne l'application de la méthode, la représentation verticale des résultats sous forme de logs géochimiques conduit à une interprétation à la fois efficace et pratique. Des abaques et des diagrammes de référence permettent de caractériser les roches mères (potentiels pétroliers, types de matière organique, degré d'évolution, altérations. . . ) ainsi que les phénomènes de migration. L'établissement de cartes géochimiques à l'échelle du bassin devient alors possible. Enfin la méthode est sortie du domaine de l'exploration pétrolière proprement dite pour trouver des applications à l'étude des charbons, des roches bitumineuses, des sédiments récents et même aux techniques du raffinage et de la récupération secondaire des bruts.

Metathesis reactions are among the most important processes in organic synthesis. The decisive breakthrough in making these reactions practical for industrial purposes, which range from the synthesis of polymers to pharmaceuticals, came with the discovery of the reaction mechanism by Yves Chauvin and the targeted development of transition-metal-based metathesis catalysts by Richard Schrock and Robert Grubbs. The winners of the Chemistry Nobel Prize in 2005 present first-hand accounts of these developments.

An eddy-viscosity based, subgrid-scale model for large eddy simulations is derived from the analysis of the singular values of the resolved velocity gradient tensor. The proposed σ-model has, by construction, the property to automatically vanish as soon as the resolved field is either two-dimensional or two-component, including the pure shear and solid rotation cases. In addition, the model generates no subgrid-scale viscosity when the resolved scales are in pure axisymmetric or isotropic contraction/expansion. At last, it is shown analytically that it has the appropriate cubic behavior in the vicinity of solid boundaries without requiring any ad-hoc treatment. Results for two classical test cases (decaying isotropic turbulence and periodic channel flow) obtained from three different solvers with a variety of numerics (finite elements, finite differences, or spectral methods) are presented to illustrate the potential of this model. The results obtained with the proposed model are systematically equivalent or slightly better than the results from the Dynamic Smagorinsky model. Still, the σ-model has a low computational cost, is easy to implement, and does not require any homogeneous direction in space or time. It is thus anticipated that it has a high potential for the computation of non-homogeneous, wall-bounded flows.

This Review introduces this special issue of ChemSusChem dedicated to CO(2) recycling. Its aim is to offer an up-to-date overview of CO(2) chemical utilization (inorganic mineralization, organic carboxylation, reduction reactions, and biochemical conversion), as a continuation and extension of earlier books and reviews on this topic, but with a specific focus on large-volume routes and projects/pilot plants that are currently emerging at (pre-)industrial level. The Review also highlights how some of these routes will offer a valuable opportunity to introduce renewable energy into the existing energy and chemical infrastructure (i.e., "drop-in" renewable energy) by synthesis of chemicals from CO(2) that are easy to transport and store. CO(2) conversion therefore has the potential to become a key pillar of the sustainable and resource-efficient production of chemicals and energy from renewables.

ABSTRACT A procedure and apparatus have been developed for rapid source-rock characterization. Based on the paralysis of small rock samples, it makes possible the determination of :various types of source rockstheir degree of evolution (immature, oil zone, gas zone)their petroleum potential The method can be performed on cores or cuttings either in the laboratory or at a well site (especially aboard offshore drilling vessels), and in this case it can be used to detect oil shows. Generally the procedure uses ground rock, but it is also possible to operate directly with small cuttings without any prior treatment. Aboard the GLOMAR CHALLENGER (LEGS 48 and 50) the apparatus was especially used as a safety tool to reveal rapidly the presence of oil shows. INTRODUCTION In the field of petroleum exploration, one of the most important aspects is to be able to recognize the various types of source rocks in a geological series which, under the effect of increasing temperature during burial, produce petroleum compounds. As a matter of fact, the quantity and character of the hydrocarbons which have been produced depend on the character of the organic matter originally deposited in these source rocks as well as on subsequent thermal evolution, i.e. temperature and geological time. Recent research 1,, on kerosene (insoluble organic matter) from sediments sampled in various basins has shown that the physical chemical analysis of these kerosene makes it possible to classify the various types of organic matter and to estimate their oil and gas potential together with their degree of evolution. Do not fulfill the requirements of petroleum exploration which requires the analysis of a large number of sediment samples by simple, cheap and rapid methods. The basic knowledge acquired from the study of various types of kerosene has been used to develop a rapid method applied to characterize the different qualities (types) of organic matter directly on sedimentary rocks and to estimate their oil potential and their degree of evolution. This method is based on the selective detection of hydrocarbon compounds and of one of the principal oxygenated compound (C02) produced by paralysis under normalized conditions of organic matter contained in sediments. The paralysis technique has already been used by various authors (4, 5,6,7,8) for studying organic matter in sedimentary rocks. CHARACTERIZATION OF VARIOUS TYPES OF KEROGEN Elementary analysis of kerosene shows that the major atomic constituents are carbon, hydrogen and oxygen. The H/C and O/C atomic ratios utilized in a diagram of the type established by Van Reveled for coal shows that the samples corresponding to the same quality of organic deposits are situated on a curve called "evolution path". (fig. 1)

The zeolite imidazolate framework ZIF-8 is shown for the first time to be able to catalyze transesterification of vegetable oil with significant activity. Rationalization of this behavior at the atomic scale is provided by combining CO adsorption monitored by FTIR and DFT calculations (clusters and periodic models). We demonstrate that the acido-basic sites are located at the external surface of the material or at defects, but not in the microporosity of ZIF-8. A great variety of sites are found the surface: OH and NH groups, hydrogenocarbonates, low-coordinated Zn atoms, and free N(-) moieties belonging to linkers. Their proportions depend on the operating conditions (temperature and pressure). The acido-basicity of the surface is then probed by adsorption of CO at low temperature. In parallel, the species present are mapped by DFT calculations combined with a thermodynamic model. An assignment of the CO region of the FTIR spectra can thus be proposed. The complex infrared spectrum is attributed to the coexistence of classical C-adducts of CO with acid sites and other modes on basic sites (O-adducts and side-on adducts). Adsorption energies and CO frequency shifts show that some strong Lewis sites exist (in particular Zn(II) species), as well as strong Brønsted acid sites (NH groups), together with basic sites (OH groups and N(-) moieties). By calculating the co-adsorption of a model ester (methyl acetate) and methanol, we show the prevailing role of Zn(II) species as acid sites, combined with N(-) moieties and OH groups as basic ones, in determining the catalytic properties of ZIF-8. This work opens new perspectives on the use of MOFs in catalysis and, more generally, on the properties of their external surface.

This paper addresses the need for a globally regionalized method for life cycle impact assessment (LCIA), integrating multiple state-of-the-art developments as well as damages on water and carbon areas of concern within a consistent LCIA framework. This method, named IMPACT World+, is the update of the IMPACT 2002+, LUCAS, and EDIP methods. This paper first presents the IMPACT World+ novelties and results and then analyzes the spatial variability for each regionalized impact category. With IMPACT World+, we propose a midpoint-damage framework with four distinct complementary viewpoints to present an LCIA profile: (1) midpoint impacts, (2) damage impacts, (3) damages on human health, ecosystem quality, and resources & ecosystem service areas of protection, and (4) damages on water and carbon areas of concerns. Most of the regional impact categories have been spatially resolved and all the long-term impact categories have been subdivided between shorter-term damages (over the 100 years after the emission) and long-term damages. The IMPACT World+ method integrates developments in the following categories, all structured according to fate (or competition/scarcity), exposure, exposure response, and severity: (a) Complementary to the global warming potential (GWP100), the IPCC Global Temperature Potentials (GTP100) are used as a proxy for climate change long-term impacts at midpoint. At damage level, shorter-term damages (over the first 100 years after emission) are also differentiated from long-term damages. (b) Marine acidification impact is based on the same fate model as climate change, combined with the H+ concentration affecting 50% of the exposed species. (c) For mineral resources depletion impact, the material competition scarcity index is applied as a midpoint indicator. (d) Terrestrial and freshwater acidification impact assessment combines, at a resolution of 2° × 2.5° (latitude × longitude), global atmospheric source-deposition relationships with soil and water ecosystems’ sensitivity. (e) Freshwater eutrophication impact is spatially assessed at a resolution grid of 0.5° × 0.5°, based on a global hydrological dataset. (f) Ecotoxicity and human toxicity impact are based on the parameterized version of USEtox for continents. We consider indoor emissions and differentiate the impacts of metals and persistent organic pollutants for the first 100 years from longer-term impacts. (g) Impacts on human health related to particulate matter formation are modeled using the USEtox regional archetypes to calculate intake fractions and epidemiologically derived exposure response factors. (h) Water consumption impacts are modeled using the consensus-based scarcity indicator AWARE as a proxy midpoint, whereas damages account for competition and adaptation capacity. (i) Impacts on ecosystem quality from land transformation and occupation are empirically characterized at the biome level. We analyze the magnitude of global potential damages for each impact indicator, based on an estimation of the total annual anthropogenic emissions and extractions at the global scale (i.e., “doing the LCA of the world”). Similarly with ReCiPe and IMPACT 2002+, IMPACT World+ finds that (a) climate change and impacts of particulate matter formation have a dominant contribution to global human health impacts whereas ionizing radiation, ozone layer depletion, and photochemical oxidant formation have a low contribution and (b) climate change and land use have a dominant contribution to global ecosystem quality impact. (c) New impact indicators introduced in IMPACT World+ and not considered in ReCiPe or IMPACT 2002+, in particular water consumption impacts on human health and the long-term impacts of marine acidification on ecosystem quality, are significant contributors to the overall global potential damage. According to the areas of concern version of IMPACT World+ applied to the total annual world emissions and extractions, damages on the water area of concern, carbon area of concern, and the remaining damages (not considered in those two areas of concern) are of the same order of magnitude, highlighting the need to consider all the impact categories. The spatial variability of human health impacts related to exposure to toxic substances and particulate matter is well reflected by using outdoor rural, outdoor urban, and indoor environment archetypes. For “human toxicity cancer” impact of substances emitted to continental air, the variability between continents is of two orders of magnitude, which is substantially lower than the 13 orders of magnitude total variability across substances. For impacts of water consumption on human health, the spatial variability across extraction locations is substantially higher than the variations between different water qualities. For regionalized impact categories affecting ecosystem quality (acidification, eutrophication, and land use), the characterization factors of half of the regions (25th to 75th percentiles) are within one to two orders of magnitude and the 95th percentile within three to four orders of magnitude, which is higher than the variability between substances, highlighting the relevance of regionalizing. IMPACT World+ provides characterization factors within a consistent impact assessment framework for all regionalized impacts at four complementary resolutions: global default, continental, country, and native (i.e., original and non-aggregated) resolutions. IMPACT World+ enables the practitioner to parsimoniously account for spatial variability and to identify the elementary flows to be regionalized in priority to increase the discriminating power of LCA.

TREK-1 is a two-pore-domain background potassium channel expressed throughout the central nervous system. It is opened by polyunsaturated fatty acids and lysophospholipids. It is inhibited by neurotransmitters that produce an increase in intracellular cAMP and by those that activate the Gq protein pathway. TREK-1 is also activated by volatile anesthetics and has been suggested to be an important target in the action of these drugs. Using mice with a disrupted TREK-1 gene, we now show that TREK-1 has an important role in neuroprotection against epilepsy and brain and spinal chord ischemia. Trek1-/- mice display an increased sensitivity to ischemia and epilepsy. Neuroprotection by polyunsaturated fatty acids, which is impressive in Trek1+/+ mice, disappears in Trek1-/- mice indicating a central role of TREK-1 in this process. Trek1-/- mice are also resistant to anesthesia by volatile anesthetics. TREK-1 emerges as a potential innovative target for developing new therapeutic agents for neurology and anesthesiology.

The topotactic transformation of boehmite (AlOOH) taking place under calcination and leading to γ-alumina (γ-Al2O3) has been investigated theoretically and a step-by-step mechanism for the structural transformation is proposed. This mechanism reveals two major steps. First, the structural collapse of boehmite occurs, after hydrogen transfers and water extraction. Then, through an aluminum migration process, the γ-alumina characteristics appear. The proposed mechanism demonstrates the existence of an equilibrium structure for γ-alumina containing 25−31% of tetrahedral aluminum sites in agreement with nuclear magnetic resonance (NMR) results. Temperature effects on the thermodynamic stability of the different structures involved in the mechanism has been investigated. Theoretically simulated X-ray diffraction (XRD) patterns confirm the validity of our model structures. According to this mechanism, a coherent skeleton of γ-alumina inherited from the original AlOOH network is constructed. This skeleton can be regarded as a primary matrix providing an insight into structural properties of γ-alumina. Finally, the structures involved in this process may constitute a basis for further investigation on the series of metastable alumina phases appearing before the final conversion of AlOOH to α-alumina (α-Al2O3).

Catalytic ethylene oligomerization represents a topic of considerable current academic and industrial interest, in particular for the production of linear alpha-olefins in the C4-C10 range, whose demand is growing fast. Identifying and fine-tuning the parameters that influence the activity and selectivity of metal catalysts constitute major challenges at the interface between ligand design, coordination/organometallic chemistry, and homogeneous catalysis. In this Account, we show how comparative studies aiming at modulating the coordinating properties of functional ligands for a metal, such as nickel, which is used in industrial processes, lead to beneficial effects in catalytic ethylene oligomerization.

Computed microtomography is applied to a piece of Fontainebleau sandstone in order to determine the geometrical structure of the pores. The topology of the void space is then derived from the tomographic image of the volume. Permeability and conductivity are computed and found in good agreement with experimental data. Perspectives offered by this new nondestructive method with a potential resolution of the order of one micrometer or less are analyzed.