Elena García-Pérez

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Zeolites are aluminosilicates that are used in many applications involving catalysis, separation, and gas storage. Unlike the Si/Al ratio of their framework, the location of the aluminum atoms is not well described. It has proved difficult to establish the local structure surrounding the aluminum sites by diffraction methods, since aluminum and silicon are(More)
Molecular simulations are an important tool for the study of adsorption of hydrocarbons in nanoporous materials such as zeolites. The heat of adsorption is an important thermodynamic quantity that can be measured both in experiments and molecular simulations, and therefore it is often used to investigate the quality of a force field for a certain guest-host(More)
Simulation of gas adsorption in flexible porous materials is still limited by the slow progress in the development of flexible force fields. Moreover, the high computational cost of such flexible force fields may be a drawback even when they are fully developed. In this work, molecular simulations of gas adsorption and diffusion of carbon dioxide and(More)
ZIF-8 is a zeolitic imidazolate framework with very good thermal and chemical stability that opens up many applications that are not feasible by other metal-organic frameowrks (MOFs) and zeolites. Several works report the adsorption properties of ZIF-8 for strategic gases. However, despite the vast experimental corpus of data reported, there seems yet to be(More)
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).(More)
We have developed a computational framework for the adsorption of linear alkanes in protonated aluminosilicates. These zeolites contain trace amounts of water that form hydrated proton complexes. The presence of hydrated protons makes the simulations at the fully atomistic level difficult. Instead of constructing an elaborate and complex model, we show that(More)
We use Monte Carlo simulations to study the adsorption and separation of the natural gas components in IRMOF-1 and Cu-BTC metal-organic frameworks. We computed the adsorption isotherms of pure components, binary, and five-component mixtures analyzing the siting of the molecules in the structure for the different loadings. The bulk compositions studied for(More)
The adsorption of several quadrupolar and nonpolar gases on the Metal Organic Framework Cu-BTC has been studied by combining experimental measurements and Monte Carlo simulations. Four main adsorption sites for this structure have been identified: site I close to the copper atoms, site I' in the bigger cavities, site II located in the small octahedral(More)
Low-coverage adsorption properties of the metal-organic framework MIL-47 were determined by a combined experimental and simulation study. Henry constants and low coverage adsorption enthalpies of C5-C8 linear and branched alkanes, cyclohexane and benzene were measured from 120 to 240 degrees C using pulse gas chromatography. An adapted force field for(More)
Recent adsorption isotherms of n-alkanes on Ca,Na-LTA-type zeolite afford development of a force field describing the interactions between calcium and n-alkanes in configurational-bias Monte Carlo simulations. The force field of Calero et al. (J. Am. Chem. Soc. 2004, 126, 11377-11386) is able to accurately describe the adsorption properties of linear(More)