The heat of transfer in a reacting mixture.

Transport coefficients of n-butane into and through the surface of silicalite-1 from non-equilibrium molecular dynamics study.

International audience; We have studied coupled heat and mass transfer of n-butane through a membrane of silicalite-1. A description of the surface was given using non-equilibrium thermodynamics, and transport coefficients were determined. Three independent coefficients were found for the whole surface: the resistance to heat transfer, the coupling coefficient and the resistance to mass transfer. These coefficients were defined in stationary state. All resistances are significant, and show that the surface acts as a barrier to transport. A new scheme was devised to find the enthalpy of adsorption, from two particular coupling coefficients, namely the measurable heats of transfer. The method…

Surface Self Diffusion of Hydrogen on Carbon Support by Quasielastic Neutron Scattering.

Gas adsorption on microporous solids (zeolite). A microscopic point of view.

International audience

Heptane adsorption in silicalite-I: molecular dynamics simulation

International audience; Molecular dynamics (MD) simulations have been used to study the adsorption process of n-heptane molecules in silicalite-1 at 300 K. MD simulated results were compared to experimental neutron diffraction (ND) and experimental self-diffusion coefficients. The analysis of MD data indicated a packing of the adsorbed molecules around 4 mol./u.c., which is not the consequence of an enthalpic effect but of an entropic effect. The role of the n-heptane chain flexibility (cis–trans conformation) in relation with the silicalite-1 channel type (straight versus sinusoidal) was outlined and enabled to understand the mobility change arising at 4 mol./u.c., according to previous ex…

Dynamical behaviour of H2 molecules on graphite surface. A molecular dynamics study.

Temperature effects during adsorption of n-butane on silicalite. A NEMD study.