Search results for "Physics::Chemical Physics"
showing 10 items of 517 documents
Parameters identification of the complex impedance model of the PEM fuel cell using Matlab/Simulink
2017
In this work, we present a new technical method for identifying the complex impedance model parameters of a Proton Exchange Membrane (pEM) Fuel Cell for on-board diagnosis in real time. The study of the PEM Fuel Cell modelling is important in order to understand the physical phenomena that occurring in this green renewable energy source. A diagnosis method is presented by analyzing the behavior of the complex impedance. For this, we present the identification method of the various complex impedance parameters; this identification is based on mathematical methods using the least squares method and the interpolation analysis method. The results are obtained using Matlab/Simulink tools and all…
Microwave-based gas sensor with phthalocyanine film at room temperature
2013
Abstract This work presents the development of a microwave gas sensor at room temperature. The design of the sensor includes a coplanar grounded wave guide where is deposited a molecular gas sensing material. In this study, the sensitive material is a thin layer of cobalt phthalocyanine (CoPc), sensitive to ammonia and toluene. Submitted to an electromagnetic incident wave in the microwave range, the sensor response is a reflected wave. In the presence of pollutant, the reflected wave shape is specific to the species concentrations. The results interpretation is led at each frequency by the evaluation of the reflected coefficient, which traduces the ratio between the reflected wave over the…
Optical properties of TiO2 suspensions: Influence of pH and powder concentration on mean particle size
2007
WOS: 000250584100025
A reaction engineering approach to kinetic analysis of photocatalytic reactions in slurry systems
2016
Abstract The knowledge of the rate equation is fundamental for the assessment of the activity of the photocatalytic material and for the study, design and optimization of photocatalytic reactors. In the case of photocatalytic reactions, the local volumetric rate of photon absorption (LVRPA) affects the reaction rate and its inherently uneven distribution within a “slurry” reactor makes complex a correct kinetic analysis. In the present work it is shown which are the critical aspects of the kinetic analysis in slurry reactors and how to carry out photocatalytic experiments to minimize the misinterpretations of the experimental results. In particular, the influence of the type of illumination…
Evaluating Thermal Corrections for Adsorption Processes at the Metal/Gas Interface
2019
International audience; Adsorption and desorption steps are key for active catalysts and rely on a subtle balance between enthalpic and entropic terms. While the enthalpic term is becoming ever more accurate through density functional development, the entropic term remains underrated and its precise determination a great challenge. In this work, we have performed extensive first principles thermodynamic integration (TI) simulations for the 1 adsorption of small (e.g., CO) to larger (e.g., phenol) molecules at metallic surfaces and compared their adsorption free energies to the values obtained by vertical, static statistical mechanics approximations to thermal corrections invoking three diff…
Internally Contracted Multireference Coupled Cluster Calculations with a Spin-Free Dirac-Coulomb Hamiltonian: Application to the Monoxides of Titaniu…
2017
We combine internally contracted multireference coupled cluster theory with a four-component treatment of scalar-relativistic effects based on the spin-free Dirac–Coulomb Hamiltonian. This strategy allows for a rigorous treatment of static and dynamic correlation as well as scalar-relativistic effects, which makes it viable to describe molecules containing heavy transition elements. The use of a spin-free formalism limits the impact of the four-component treatment on the computational cost to the non-rate-determining steps of the calculations. We apply the newly developed method to the lowest singlet and triplet states of the monoxides of titanium, zirconium, and hafnium and show how the in…
Macrokinetics of combustion in heterogeneous media: comparative analysis of homogeneous, layered and cellular models
2007
Experimental data on intrinsic features of the combustion wave propagation in heterogeneous reactive mixtures published during last decade have initiated development of several novel theoretical models of the process. In this paper these models are overviewed, analyzed and compared. The analysis shows that ratio of the characteristic reaction time to the time of heat transfer between particles of the mixture is a key parameter for the mode of combustion wave propagation. When the reaction time is much smaller than the time of heat exchange, the combustion occurs in so-called discrete mode; in the opposite case quasi-homogeneous combustion mode takes place. It is emphasized that the developm…
A Hirshfeld partitioning of polarizabilities of water clusters
2006
International audience; A new Hirshfeld partitioning of cluster polarizability into intrinsic polarizabilities and charge delocalization contributions is presented. For water clusters, density-functional theory calculations demonstrate that the total polarizability of a water molecule in a cluster depends upon the number and type of hydrogen bonds the molecule makes with its neighbors. The intrinsic contribution to the molecular polarizability is transferable between water molecules displaying the same H-bond scheme in clusters of different sizes, and geometries, while the charge delocalization contribution also depends on the cluster size. These results could be used to improve the existin…
All-optical fiber-based devices for ultrafast amplitude jitter magnification
2012
International audience; We propose two fiber-based architectures that enable the all-optical magnification of ultrafast amplitude fluctuations of picosecond or femtosecond pulse trains. An increase of the fluctuations by more than one order of magnitude is experimentally achieved.
On the 'expanded local mode' approach applied to the methane molecule: isotopic substitution CH2D2 <--- CH4
2011
International audience; On the basis of a compilation of the 'expanded local mode' model and the general isotopic substitution theory, sets of simple analytical relations between different spectroscopic parameters (harmonic frequencies, anharmonic coefficients, ro-vibrational coefficients, different kinds of Fermi- and Coriolis-type interaction parameters) of the CH2D2 molecule are derived. All of them are expressed as simple functions of a few initial spectroscopic parameters of the mother, CH4, molecule. Test calculations with the derived isotopic relations show that, in spite of a total absence of initial information about the CH2D2 species, the numerical results of the calculations have…