Sorption processes detailed simulators

Complete details about the method of construction of 3-D porous networks through Monte Carlo simulation can be found elsewhere [10] similarly, the precise algorithm employed to replicate sorption processes in porous networks has been reported somewhere else [11]. Here, we will only mention several key aspects regarding these porous network and sorption simulations. First, the critical conditions required for cavities (hollow spheres) and necks (hollow cylinders open at both ends) to be fully occupied by either condensate or vapor have been calculated by means of the Broekhoff-de Boer (BdB) equation [12], while the thickness of the adsorbed film has been approximated via the Harkins-Jura equation [13]. Some other important assumptions that are made in this work are (i) the pore volume is exclusively due to sites (ii) bonds are considered as volumeless windows that communicate neighboring sites (ili) bonds can merge into a site without suffering of any geometrical interference with adjacent throats. 

It is therefore unsurprising that the MD and TST methods used to characterize diffusion processes are also used to simulate sorption. In the theoretical methodologies section that follows, these methods are not mentioned further as they were summarized in the preceding section. Monte Carlo methods are discussed in detail, including a recently developed technique to simulate the location and adsorption of longer chain molecules than would normally be possible by using conventional methods. Furthermore, we present the methodology of a combined MD/Monte Carlo/EM tech-... 

SO2 Sorber. In applying of the Westvaco process to boilers, Claus units, smelters, etc, a variety of waste gases will be encountered. Therefore, to estimate reactor size differential, sorption rate studies were made with simulated flue gases. Stepwise regression techniques were then applied to obtain a rate expression (Equation 5). A more detailed discussion of the rate models considered and the quality flt of the model... 

Molecular dynamics simulation is perhaps the most powerful computational technique available for obtaining information on time dependent properties of molecular or atomic motion in zeolite crystals. It is used to obtain thermodynamic quantities and detailed dynamical information on sorption and diffusion processes in zeolite systems. For instance, the extent to which intramolecular vibration and framework motion assist sorption and diffusion of molecules can be simulated. The major limitation is its inability to model diffusion of larger sorbed molecules and electronic polarisability due to the huge amount of computer time and memory requirements. However, with the improvement in supercomputers and improved computing facilities, the full application of M.D. simulation to zeolite studies is becoming feasible. 

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