Prediction of adsorption of aromatic hydrocarbons in silicalite from grand canonical Monte Carlo simulations with biased insertions

GCMC simulations in zeolite MFI and activated carbon for benzene removal from exhaust gaseous streams

“…As expected, the agreement is fair for all the considered pressure range, bearing in mind the possible presence of impurities in the real zeolite MFI, and the slightly different Si/Al ratio (2.43 in the case of this publication). Analogously, for comparison we report the average isosteric heat of adsorption for pure benzene in MFI, 16.6 (kcal/mol), which is close to the values reported for pure benzene adsorption by Snurr et.al [40], bearing in mind some zeolite structural differences, and the temperature discrepancy (in this case, 328 K). In that case, isosteric heats are plotted as a function of loading and range between 13 and 17 kcal/mol.…”

Reverse Monte Carlo modeling in confined systems

“…2, in this rather simple case that involves spherical particles and a moderate density of the adsorbed fluid, an initial configuration is obtained within about 5×10 5 MC steps. For more complex molecules, such as for example long chain alkanes, more sophisticated bias algorithms that enhance the probability of insertion of particles will be needed to generate an initial configuration in a reasonable amount of time 19,21 . The RMC simulation started from this quasi-random configuration, which exhibits a quite large value of χ 2 , seems to be converging to the same value as the N-RMC method although at a much lower pace.…”

“…Additionally, the performance of the RMC in confined media can be much improved by imposing a bias in the insertion moves so that insertions are only attempted on those regions of the zeolite accessible to the adsorbate 19 . This is sufficient in our case (a monoatomic adsorbate), but when dealing with more complex adsorbates, such as chain or aromatic molecules, more sophisticated moves are needed.…”

RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials

“…Early simulation work therefore used visualisations of energy contour plots and 3D density distributions, e.g. for benzene in silicalite, [90] to obtain siting information. The visualization toolkit (VTK) is an open-source, freely available software system for 3D computer graphics, image processing and visualisation.…”