Abdenacer Idrissi

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  • A Idrissi
  • 2005
In this review a multi-technical approach to the analysis of the structure and dynamics of the urea/water system is described. The reorientational movement of the solute molecule is investigated by the analysis of spectral band-shapes, as well as with the use of the optical Kerr effect (OKE) and molecular dynamics simulation (MDS). The effect of solute(More)
The hydration free energy and hydration entropy difference of urea and acetone, and of acetamide and acetone have been calculated both by free energy perturbation and by the method of thermodynamic integration. The obtained results show a striking asymmetry between the thermodynamic changes accompanying the replacement of the first and second CH(3) group of(More)
Binary mixtures of CO(2) with ethanol and with acetone are studied by computer simulation, including extensive free energy calculations done by the method of thermodynamic integration, at 313 K, i.e., above the critical point of CO(2) in the entire composition range. The calculations are repeated with three different models of acetone and ethanol, and two(More)
Photodynamics of 2-hydroxybenzylideneaniline (photochromic salicylidene aniline SAOH) and N-(2-methoxybenzylidene)aniline (SAOMe) are studied by steady state and transient optical spectroscopy in solution and gas phase at different excitation wavelengths (266, 355 and 390 nm). Two competitive processes are observed from the enol* excited state: on one hand(More)
The analysis of the microscopic diffusion processes of CO(2) and H(2)O in the coordinate system defined by the molecular orientation allows a new criterion to be introduced which provides information on the short and long time behavior of the rotation-translation coupling as well as to quantify the strength of this coupling. We discuss the general(More)
The change of the Helmholtz free energy, internal energy, and entropy accompanying the mixing of acetone and methanol is calculated in the entire composition range by the method of thermodynamic integration using three different potential model combinations of the two compounds. In the first system, both molecules are described by the OPLS, and in the(More)
We report results of molecular dynamics simulations and detailed analysis of the local structure of sub- and supercritical ammonia in the range of temperature between 250 and 500 K along the 135 bar isobar. This analysis is based on the behavior of distributions of metric and topological properties of the Voronoi polyhedra (VP). We show that by increasing(More)
We report the results of the low-frequency Raman experiments on CO(2) which were carried out in a wide density range, along the liquid-gas coexistence curve in a temperature range of 293-303 K, and on the critical isochore of 94.4 cm(3) mol(-1) in a temperature range of 304-315 K. In our approach, the qualitative behavior of the diffusion coefficient D is(More)
Molecular dynamics simulations of the liquid-vapour interface of dimethyl sulphoxide (DMSO)-water mixtures of 11 different compositions, including two neat systems are performed on the canonical (N, V, T) ensemble at 298 K. The molecules constituting the surface layer of these systems are selected by means of the identification of the truly interfacial(More)
We present neutron and x-ray scattering data (a 2N+X experiment) of liquid CO(2) and CS(2) at a density of about 10 molecules/nm(3). Because the scattering length contrast of the carbon isotope is very small and, in fact, smaller than anticipated from standard scattering length tables, a direct partial structure factor determination via matrix inversion(More)