We have developed a complete force field that accurately reproduces the adsorption properties of carbon dioxide in a variety of zeolites with different topologies and compositions. The force field parameters were obtained by fitting to our own experimental data and validated with available data taken from the literature. The novelty of this force field is that it is fully transferable between different zeolite framework types, and therefore, it is applicable to all possible Si/Al ratios (with sodium as extra-framework cation) and for the first time affording the prediction of topology-specific and chemical composition-specific adsorption properties.

The adsorption properties of CO 2 , N 2 and CH 4 in all-silica zeolites were studied using molecular simulations. Adsorption isotherms for single components in MFI were both measured and computed showing good agreement. In addition simulations in other all silica structures were performed for a wide range of pressures and temperatures and for single components as well as binary and ternary mixtures with varying bulk compositions. The adsorption selectivity was analyzed for mixtures with bulk composition of 50:50 CO 2 /CH 4 , 50:50 CO 2 /N 2 , 10:90 CO 2 /N 2 and 5:90:5 CO 2 /N 2 /CH 4 in MFI, MOR, ISV, ITE, CHA and DDR showing high selectivity of adsorption of CO 2 over N 2 and CH 4 that varies with the type of crystal and with the mixture bulk composition.

The influence of framework flexibility on the adsorption and diffusion of methane in LTA zeolites was investigated by Monte Carlo and molecular dynamics simulations. In particular, we analyzed the framework flexibility of the pure silica structure (ITQ-29), the sodium form (LTA-4A), and the sodium/calcium form (LTA-5A). Simulations were performed at 500 K and over the full loading range. We found that the framework flexibility affects adsorption and diffusion of methane differently. The effect of flexibility on adsorption is small. However, the influence on diffusion seems to be much larger and strongly dependent on three factors: the density and type of the nonframework cations located in the LTA zeolite, the loading of methane in the structure, and, most importantly, the force field parameters used to model the framework.

We have used interatomic potential-based simulations to study the removal of carbon tetrachloride from air at 298 K, using Cu-BTC metal organic framework. We have developed new sets of Lennard-Jones parameters that accurately describe the vapour-liquid equilibrium curves of carbon tetrachloride and the main components from air (oxygen, nitrogen, and argon). Using these parameters we performed Monte Carlo simulations for the following systems: (a) single component adsorption of carbon tetrachloride, oxygen, nitrogen, and argon molecules, (b) binary Ar/CCl(4), O(2)/CCl(4), and N(2)/CCl(4) mixtures with bulk gas compositions 99 : 1 and 99.9 : 0.1, (c) ternary O(2)/N(2)/Ar mixtures with both, equimolar and 21 : 78 : 1 bulk gas composition, (d) quaternary mixture formed by 0.1% of CCl(4) pollutant, 20.979% O(2), 77.922% N(2), and 0.999% Ar, and (e) five-component mixtures corresponding to 0.1% of CCl(4) pollutant in air with relative humidity ranging from 0 to 100%. The carbon tetrachloride adsorption selectivity and the self-diffusivity and preferential sitting of the different molecules in the structure are studied for all the systems.

Monte Carlo simulations were performed to study the adsorption and diffusion of small hydrocarbons in Linde Type A zeolites as a function of their calcium/sodium ratio. The diffusion studies were focused on methane whereas the adsorption simulations were performed from methane up to pentane. The results obtained showed that an increase in the number of cations in the structure (exchange of univalent sodium ions by divalent calcium ions) led to an increase in the adsorption of linear alkanes at low and medium pressure, but caused a decrease in adsorption at the highest pressures. An increase in the amount of cations favours molecular attraction and hence results in lower mobility. At higher cation loading the ions block the windows interconnecting the LTA cages, leading to a further decrease in diffusion. Methane self-diffusion coefficients obtained from our simulations were twice as high for the Linde Type 5A zeolite as for the Linde Type 4A zeolite. These results are consistent with previous experimental studies and provide a molecular picture of the influence of the zeolite type, the amount of cations contained and their location in the structure.

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In Optics it is common to split up the formal analysis of diffraction according to two convenient approximations, in the near and far fields (also known as the Fresnel and Fraunhofer regimes, respectively). Within this scenario, geometrical optics, the optics describing the light phenomena observable in our everyday life, is introduced as the short-wavelength limit of near-field phenomena, assuming that the typical size of the aperture (or obstacle) that light is incident on is much larger than the light wavelength. With the purpose to provide an alternative view on how geometrical optics fits within the context of the diffraction theory, particularly how it emerges, the transition from the near to the far field is revisited here both analytically and numerically. Accordingly, first this transition is investigated in the case of Gaussian beam diffraction, since its full analyticity paves the way for a better understanding of the paradigmatic (and typical) case of diffraction by sharp-edged single slits. This latter case is then tackled both analytically, by means of some insightful approximations and guesses, and numerically. As it is shown, this analysis makes explicit the influence of the various parameters involved in diffraction processes, such as the typical size of the input (diffracted) wave or its wavelength, or the distance between the input and output planes. Moreover, analytical expressions have been determined for the critical turnover value of the slit width that separates typical Fraunhofer diffraction regimes from the behaviors eventually leading to the geometrical optics limit, finding a good agreement with both numerically simulated results and experimental data extracted from the literature.

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