Grand Canonical Monte Carlo and molecular dynamics simulations are employed to investigate the influence of water adsorption on the arrangements and the dynamics of the sodium cations in faujasites Na 56 Y and Na 96 X. The water adsorption provokes significant cation redistributions in Na 56 Y, while the partition of the cations among the different crystallographic sites is not affected upon the whole adsorption process in Na 96 X. The first water molecules in Na 56 Y are adsorbed both in the sodalite cage and in the supercage, that is, interacting with cations in SI′ and SIII′, respectively. In contrast, the first water molecules in Na 96 X are located within the supercage interacting with cations in SIII′ only. The cation dynamics are then explored. In Na 56 Y, only very local motion is observed for cations in sites SI′ whatever the water loading. At low and intermediate water loadings, the cations initially in SII and SIII′ present local displacements around their initial sites only whereas they move over much longer distances at high loading. Finally, due to a strong steric repulsion between cations in Na 96 X, the average cation mean square displacement for this system is always smaller than for Na 56 Y. IntroductionMicroporous zeolite materials attract a great deal of attention because of their use in industry for catalysis, phase separation, ionic exchange, and so forth. 1,2 The significant impact of these systems results from their large surface area, the nanoscopic size of their pores, and the large variety of chemical compositions, that is, Si/Al ratio and the nature of the extra-framework cations. From a fundamental point of view, zeolites are model systems that can be used to investigate the effect of nanoconfinement on both thermodynamic and dynamic properties of fluids. 3,4 The substitution of Si with Al atoms in the aluminosilicate zeolites induces a net negative charge on the framework that is compensated by the introduction of extra-framework cations (Li + , Na + , K + , Ca 2+ , Ba 2+ , Mg 2+ , and so forth). Many experimental and theoretical studies have shown that the location of these cations plays a crucial role on the thermodynamics, dynamics, and catalysis of various adsorbates/zeolite systems. 5-10 Because of the hydrophilic character of these materials (arising from the strong electrostatic cation-water interaction), the presence of water molecules in the porosity of aluminosilicate zeolites cannot be avoided in many applications operating at ambient temperature. This byproduct can have a beneficial or detrimental role on the adsorption/separation properties of zeolites depending on the degree of hydration necessary to observe significant cation displacements. As a typical illustration, in the separation of para-and meta-xylene, it is known that 3 wt % of water can improve up to 50% the separation ability of barium faujasite BaX by favoring the displacements of the

NVT Monte Carlo simulations are first used to describe the distribution of Na cations in Faujasite for several Si/Al ratios. These calculations were performed by combining two different sets of potential parameters combined with both T-atoms and explicit Si,Al models. Grand Canonical Monte Carlo simulations are then employed to investigate the influence of water adsorption on the distribution of cations in the case of a Faujasite sample with 56 cations (NaY56). These simulations data are compared to available experimental data and the influence of the choice of the forcefield for describing the cation/zeolite interaction on these results is discussed.

A series of 1,4-disubstituted 1,2,3-triazole compounds were synthesized through an easy, convenient Cu(I) catalyzed click reaction and evaluated for their Src kinase activity. Compound 3m exhibited significant inhibitory activity against Src Kinase. These results, along with molecular design docking observations, are significant evidence to demonstrate the compound 3m could be optimized as a potential Src kinase inhibitor in further studies.

Various experimental and molecular simulation methods are used to investigate water adsorption and its related effects on ion dynamics in two typical examples of microporous solids: Na + -Faujasites and homoionic alkali exchanged montmorillonites. Influence of the confinement, of the cationic density and of the cation size is examined. It is then shown that all these parameters play a key role in water adsorption thermodynamics and in the cation/water subsystem dynamics.