Kinetic Monte Carlo Modelling to Study Diffusion in Zeolite. Understanding the Impact of Dual Site Isotherm on the Loading Dependence of n-Hexane and n-Heptane Diffusivities in MFI Zeolite, as Revealed by QENS Experiments

ENERGIE:MATERIAUX+HJO:NLAInternational audienceThis study concerns the diffusion of single-component molecules in zeolites, characterised by an isotherm represented by a dual-site Langmuir model with a point of inflection. The systems investigated are n-hexane and n-heptane in MFI zeolite at 300 K. Experiments conducted using the Quasi-Elastic Neutron Scattering (QENS) technique have demonstrated that this inflection has an impact on the loading dependence of the transport Dt and corrected DC diffusion coefficients of these systems. The results of these experiments are described here. A Kinetic Monte Carlo study is then conducted, showing how the energy levels of the molecule adsorption sites in a zeolite affect the loading dependence of the diffusion coefficients of these molecules

Rigorous Multicomponent Reactive Separations Modelling : Complete Consideration of Reaction-Diffusion Phenomena

This paper gives the first step of the development of a rigorous multicomponent reactive separation model. Such a model is highly essential to further the optimization of acid gases removal plants (CO2 capture, gas treating, etc.) in terms of size and energy consumption, since chemical solvents are conventionally used.Firstly, two main modelling approaches are presented: the equilibrium-based and the rate-based approaches. Secondly, an extended rate-based model with rigorous modelling methodology for diffusion-reaction phenomena is proposed. The film theory and the generalized Maxwell-Stefan equations are used in order to characterize multicomponent interactions. The complete chain of chemical reactions is taken into account. The reactions can be kinetically controlled or at chemical equilibrium, and they are considered for both liquid film and liquid bulk. Thirdly, the method of numerical resolution is described. Coupling the generalized Maxwell-Stefan equations with chemical equilibrium equations leads to a highly non-linear Differential-Algebraic Equations system known as DAE index 3. The set of equations is discretized with finite-differences as its integration by Gear method is complex. The resulting algebraic system is resolved by the Newton- Raphson method. Finally, the present model and the associated methods of numerical resolution are validated for the example of esterification of methanol. This archetype non-electrolytic system permits an interesting analysis of reaction impact on mass transfer, especially near the phase interface. The numerical resolution of the model by Newton-Raphson method gives good results in terms of calculation time and convergence. The simulations show that the impact of reactions at chemical equilibrium and that of kinetically controlled reactions with high kinetics on mass transfer is relatively similar. Moreover, the Fick’s law is less adapted for multicomponent mixtures where some abnormalities such as counter-diffusion take place

A measurement based model of HEMT teking into account the non linear, non uniform transmission line nature of the channel its associated low frequency noise sources

For the first time, a fully measurement based extraction procedure of non linear and non uniform transmission line model of FET devices is proposed. This model describes accurately the distributed nature under the device gate which allows a good distortion prediction (IM3) and promises good perspectives for simulation of noise characteristics in non linear circuits

Nonlinear characterization of microwave transistors by the means of pulsed I(V) and pulsed S-Parameters measurements

A versatile pulsed I(V) and 40 GHz pulsed S parameters measurement system of microwave transistors is described Capability of discrimination between thermal and trapping effects with a pulse set-up is demonstrated A method to measure electrically the thermal resistance and capacitance of transistors with a pulse set-up is proposed Finally, it is explained how to derive transistor nonlinear characteristics from these measurements for modeling purposes

Kinetic Monte Carlo study of binary diffusion in silicalite

International audienceWe report a Kinetic Monte Carlo (KMC) study of the diffusion of linear n-hexane (nC6) and 2,2-dimethylbutane (22DMB) mixture in zeolite silicalite. We first investigated the loading dependences of single component self- and corrected diffusivities of nC6 at 300 K. Anisotropic transition rates are implemented to account for the distribution of the molecules within the zeolite framework. Repulsive guest-guest interactions are modeled using the parameter introduced by Reed and Ehrlich (Surf. Sci. 102:588–601, 1981). The results are in good agreement with recent experimental Quasi Elastic Neutron Scattering data of Jobic et al. (J. Phys. Chem. B 110:2195–2201, 2006), although the influence of the adsorption isotherm inflection is not reproduced. The binary diffusion study of nC6/22DMB mixtures was performed by implementing the nC6 transition rates used for the single component study while 22DMB molecules propagate via intersection-intersection hops. This KMC model allows for different saturation capacities and accounts for interactions between molecules by introducing f ij parameters. Results show the large impact of guest-guest interactions between nC6 and 22DMB on both self- and corrected diffusivities of the two components. Molecule-size effects are found to be predominant near 22DMB saturation capacity. Acceleration/deceleration effects already described in the literature are confirmed

A new approach of the linear and non linear stability analysis of PHEMT based on a finger-distributed generic non linear model and electromagnetic deembedding

Microwave transistor stability is a real preoccupation of MMICs designers. In this paper, it is shown that the classical electrical lumped model is inappropriate to the FET stability study. A non linear finger-distributed modeling technique, based on an electromagnetic deem bedding, is presented. The derived model exhibits a very interesting capability to predict the electrical behavior of arbitrary shaped transistor. It also brings a real improvement in the FET analysis study