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

Criteria for validity of thermodynamic equations from non-equilibrium molecular dynamics simulations

“…This statement was first tested in a two-component system with NEMD by Hafskjold and Ratkje [13]. We give now the essence of their analysis, before we review other works [8,15,16,[33][34][35][36][37][38] and present new data [20][21][22][23][24]43]. All systems studied have coupled transports of heat and mass at steady state.…”

“…This leads to significant changes in the equilibrium as well as in the non-equilibrium behavior of the system, but this topic is not of interest now. Intermolecular and intramolecular potentials can also be used to simulate molecular and crystal behavior [19,43]. In order to model a chemical reaction, without resorting to quantum mechanics, two-body interactions are not enough [46].…”

A non-equilibrium thermodynamics model of multicomponent mass and heat transport in pervaporation processes

“…Hence, we have considered the following procedure to estimate the resistivity coefficients in the surfaces. The values of r s;l qq and r s;l ij were determined experimentally [21,22] or estimated by molecular simulations [10,15,23] The value of the measurable heat flux in the membrane feed side is estimated based on reported data of the temperature difference between the bulk of the feed mixture and the membrane surface, at the permeate side, for pervaporation dehydration of propanol [24,25]. In the present study, the measurable heat flux in the l-side is set to 3 10 3 W m 2 .…”

“…Only recently, Kjelstrup et al [7][8][9] abandoned the assumption of equilibrium across the interfaces and defined the interface properties using local equilibrium instead. Inzoli et al [10] have concluded from a nonequilibrium molecular dynamics study on the adsorption of n-butane gas on a silicalite-1 membrane that the surface is rate limiting to heat transfer and that transport in zeolites should include a thermal driving force, in addition to the chemical driving force. It is likely that this is also the case in pervaporation, where a phase transition takes place from absorbed liquid to vapor.…”

A Kinetic Study of CO2 Adsorption in Cellulose Acetate Membranes

“…In this regard, different studies have been made such as Zeolite Y membranes were studied by M. T. Sinder et al, for CO 2 adsorption [9]. Zeolite Imidazolate membranes were researched thoroughly for CO 2 /CH 4 adsorption process and I. Inzoli et al has worked on silicalite-1 membrane to know the thermal effects during nbutane adsorption [10]. In 2011 the nano composite (B)-MFI alumina membranes were investigated for CO 2 /N 2 gas adsorption by Nicholas et al, [11].…”