Thermal effects during adsorption of n-butane on a silicalite-1 membrane: a non-equilibrium molecular dynamics study.

Content Provider	Semantic Scholar
Author	Inzoli, Isabella Simon, J. M. Kjelstrup, Signe Bedeaux, Dick
Copyright Year	2007
Abstract	Non-equilibrium molecular dynamic (NEMD) simulations have been used to study the kinetics of adsorption of n-butane molecules in a silicalite membrane. We have chosen this simple well-known process to demonstrate that the process is characterized by two stages, both non-isothermal. In the first stage the large chemical driving force leads to a rapid uptake of n-butane in all the membrane and a simultaneous increase in the membrane temperature, explained by the large enthalpy of adsorption, DeltaH=-61.6kJ/mol butane. A diffusion coefficient for transport across the external surface layer is calculated from the relaxation time; a value of 3.4x10(-9)m(2)/s is found. During the adsorption, a significant thermal driving force develops across the external surface of the membrane, which leads to an energy flux out of the membrane during the second stage. In this stage a thermal conductivity of 3.4x10(-4)W/Km is calculated from the corresponding relaxation time for the surface, confirming that the thermal conduction is the rate-limiting step. The aim of this paper is to demonstrate that a thermal driving force must be taken into account in addition to a chemical driving force in the description of transport in nano-porous materials.
File Format	PDF HTM / HTML
DOI	10.1016/j.jcis.2007.04.081
Alternate Webpage(s)	http://www.chem.ntnu.no/nonequilibrium-thermodynamics/pub/177-Inzoli-Simon-Kjelstrup-Bedeaux.pdf
PubMed reference number	17568600
Alternate Webpage(s)	https://doi.org/10.1016/j.jcis.2007.04.081
Journal	Medline
Volume Number	313
Issue Number	2
Journal	Journal of colloid and interface science
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article