dft calculations were used to investigate adsorptionof  f-, cl-, li+ and na+ ions on the exterior surface of mg12o12 nanocage in the gas phase and water media. the most favorite position for adsorption of the studied anions and cations are atop of mg and o atoms of mg12o12, respectively. the strongest interaction is obtained when fluoride is located atop of mg atom with the adsorption energy of...

A one-dimensional soil model has been developed to better predict heat and water exchanges in arid and semiarid regions. New schemes to calculate evaporation and adsorption in the soil were incorporated in the model. High performance of the model was confirmed by comparison of predicted surface fluxes, soil temperature, and volumetric soil water content with those measured in the Negev Desert, ...

Isotherm equation is one of the important scientific bases for adsorbent selection. There are different isotherms that do not account for an adsorbate, different chemisorption geometries on the nanoporous surface. It is interesting to introduce a general isotherm, which considers different chemisorption geometries of an adsorbate on nanoporous surfaces. In this study, an isotherm for non-dissoci...

This review presents a general overview of physical, chemical and biological waste-gas treatment techniques such as adsorption, absorption, oxidation and biodegradation, focusing more extensively on combined processes. It is widely recognized that biological waste-gas treatment devices such as biofilters and biotrickling filters can show high performance, often reaching removal efficiencies abo...

As a new branch of MOFs which are composed of biocompatible metal ions and organic ligands, bio-metal-organic frameworks (bio-MOFs) have attracted much attention recently. Bio-MOFs feature multiple Lewis basic sites which have strong interaction with CO2 molecules, thus they have great potential in the separation and purification of gas mixtures containing CO2. In this work, molecular simulatio...

The use of sidestream infrared and paramagnetic clinical gas analyzers is widespread in anesthesiology and respiratory medicine. For most clinical applications, these instruments are entirely satisfactory. However, their ability to measure breath-by-breath volumetric gas fluxes, as required for measurement of airway dead space, oxygen uptake, and so on, is usually inferior to that of the mass s...

We show that the MOF NU-111 exhibits equally high volumetric and gravimetric methane uptake values, both within ≈75% of the DOE targets at 300 K. Upon reducing the temperature to 270 K, the uptake increases to 0.5 g g(-1) and 284 cc(STP) per cc at 65 bar. Adsorption of CO2 and H2 is also reported. Simulated isotherms are in excellent agreement with those obtained from experiments.

Semiconducting group 14 clathrates are inorganic host-guest materials with a close structural relationship to gas hydrates. Here we utilize this inherent structural relationship to derive a new class of porous semiconductor materials: noble gas filled group 14 clathrates (Ngx[M136], Ng = Ar, Kr, Xe and M = Si, Ge, Sn). We have carried out highlevel quantum chemical studies using periodic Local-...