Search results for "CHIMIE"
showing 10 items of 170 documents
Late Frasnian Atrypida (Brachiopoda) from the Ardenne shelf (southern Belgium)
2004
Enhancing $l_i 3 l_j$ with the $Z^0$-penguin
2012
OMC: An Optical Monitoring Camera for INTEGRAL - Instrument description and performance
2003
The Optical Monitoring Camera (OMC) will observe the optical emission from the prime targets of the gammaray instruments onboard the ESA mission INTEGRAL, with the support of the JEM-X monitor in the X-ray domain. This capability will provide invaluable diagnostic information on the nature and the physics of the sources over a broad wavelength range. Its main scientific objectives are: ( 1) to monitor the optical emission from the sources observed by the gamma- and X-ray instruments, measuring the time and intensity structure of the optical emission for comparison with variability at high energies, and ( 2) to provide the brightness and position of the optical counterpart of any gamma- or X…
Isotropic-nematic interfacial tension of hard and soft rods: Application of advanced grand canonical biased-sampling techniques
2005
Coexistence between the isotropic and the nematic phase in suspensions of rods is studied using grand canonical Monte Carlo simulations with a bias on the nematic order parameter. The biasing scheme makes it possible to estimate the interfacial tension gamma in systems of hard and soft rods. For hard rods with L/D=15, we obtain gamma ~ 1.4 kB T/L^2, with L the rod length, D the rod diameter, T the temperature, and kB the Boltzmann constant. This estimate is in good agreement with theoretical predictions, and the order of magnitude is consistent with experiments.
Simple monoclinic crystal phase in suspensions of hard ellipsoids
2006
We present a computer simulation study on the crystalline phases of hard ellipsoids of revolution. For aspect ratios $\ensuremath{\geqslant}3$ the previously suggested stretched-fcc phase [Frenkel and Mulder, Mol. Phys. 55, 1171 (1985)] is replaced by a different crystalline phase. Its unit cell contains two ellipsoids with unequal orientations. The lattice is simple monoclinic. The angle of inclination of the lattice, $\ensuremath{\beta}$, is a very soft degree of freedom, while the two right angles are stiff. For one particular value of $\ensuremath{\beta}$, the close-packed version of this crystal is a specimen of the family of superdense packings recently reported [Donev et al., Phys. R…
Computing absolute free energies of disordered structures by molecular simulation
2009
We present a Monte Carlo simulation technique by which the free energy of disordered systems can be computed directly. It is based on thermodynamic integration. The central idea is to construct an analytically solvable reference system from a configuration which is representative for the state of interest. The method can be applied to lattice models (e.g., the Ising model) as well as off-lattice molecular models. We focus mainly on the more challenging off-lattice case. We propose a Monte Carlo algorithm, by which the thermodynamic integration path can be sampled efficiently. At the examples of the hard sphere liquid and a hard disk solid with a defect, we discuss several properties of the …
Gas chromatography-mass spectrometry study of polycyclic aromatic hydrocarbons in grass and milk from urban and rural farms
2000
Polycyclic aromatic hydrocarbon (PAH) levels were studied in grass and milk sampled at two farms, one located in a non-contaminated, rural area, and another located in a urban area close to PAH sources such as highways, busy roads, fuel-powered trains and a steel plant. PAH concentration were measured by gas chromatography coupled to mass spectrometry (GC-MS) using internal deuterated standards. In grasses, unexpectedly, although the sum of PAH concentrations was only slightly higher at the urban farm (83.1 ± 16.1 ng g−1) than the rural farm (51.8 ± 10.6 ng g−1), this difference was not observed for all PAH members. This absence of a striking difference of PAH levels between urban and rura…
Chimie de coordination du phosphore aux métaux du groupe 11 : progrès en catalyse de couplage C-N au Cu(I) et nouveaux complexes polyphosphines de l'…
2014
Nowadays, sustainable development encourages chemists to develop new economic and ecologic synthesis, because natural ressources are reducing. Most exploited ressources are gas and petroleum, but precious metals are also essential. This thesis is focusing on the enhancement of gold and copper complexes, obtained in our laboratory from phosphorous-based ligands. In the first part, we will develop a new system for the N-arylation of pyrazoles from a copper complexe coordinated by a new hybrid phosphinoalkene ligand. In the second part, coordination properties of gold to different ferrocenic polyphosphine will be studied. Several new innovative complexes will be isolated, and could be used in …
PI-Extension of porphyrins via intramolecular aromatic oxidative C-N coupling
2019
Π-extension of porphyrins has been performed via intramolecular oxidative C-N coupling of peripheral pyridinyl fragment(s) with the porphyrin core. These fusion reactions lead to the formation of C-N bond(s) between the substituent(s) and the porphyrin. The precursors were functionnalized with 2-mercaptopyridine, 8-hydoxyquinoline and 2-picoline at their meso or β-pyrrolic positions via aromatic nucleophlic substitution, cross-coupling reaction or reaction of the macrocycle with organolithium reagents. Voltametric analyses revealed some marked differences on the reactivity of the porphyrins depending on their substitution pattern and metalation (nickel(II) or zinc(II)). Chemical and electro…
Selective recognition of small hydrogen bond acceptors by a calix[6]arene-based molecular container
2019
Selective molecular recognition is of primary importance for applications such as sensing and separation of chemicals. This work describes the host-guest and crystallisation properties of a penta-carbamated calix[6]arene designed as a molecular container with a H-donating recognition group directed towards the heart of the cavity. As demonstrated by NMR spectroscopy and X-ray diffraction studies, this macrocyclic receptor can selectively recognise small H-bond acceptors through one or two hydrogen bonds, the guests nesting inside the polyaromatic cavity surrounded by eleven bulky tert-butyl groups.