The interaction of small molecules (CCl(4), CS(2), H(2)O, and acetone) with single-layer graphene (SLG) has been studied under steady-state conditions using infrared multiple-internal-reflection spectroscopy. Adsorption results in a broad and intense absorption band, spanning the ∼200 to 500 meV range, which is attributed to electronic excitation. This effect, which has not previously been repo...

High capacity, high selectivity, and low-cost regeneration conditions are the most important criteria by which new adsorbents for post-combustion carbon dioxide capture will be judged. The incorporation of N,N0-dimethylethylenediamine (mmen) into H3[(Cu4Cl)3(BTTri)8 (CuBTTri; H3BTTri 1⁄4 1,3,5-tri(1H1,2,3-triazol-4-yl)benzene), a water-stable, triazolate-bridged framework, is shown to drastical...

Algae biosorption is an ideal wastewater treatment method when coupled with algae growth and biosorption. The adsorption and bioaccumulation of strontium from simulated nuclear wastewater by Scenedesmus spinosus were investigated in this research. One hundred mL of cultured S. spinosus cells with a dry weight of 1.0 mg in simulated nuclear wastewater were used to analyze the effects on S. spino...

The adsorption of N2 and CO in Na X-zeolites has been studied for different framework structures and extraframework cation distributions. To this aim, the cation-molecule system modeling one site has been embedded in a set of external point charges which simulate the zeolite environment of the site and has been treated quantum chemically, using a method based on density functional theory. This ...

Adsorption is considered a cost-effective procedure, safer to handle with high removal efficiency. Activated alumina is the most commonly used adsorbent for the removal of arsenic from aqueous solutions. However, activated alumina has a low adsorption capacity and acts kinetically in a slow manner. An ideal adsorbent should have a high surface area, physical and/or chemical stability and be ine...

Clearly understanding elementary growth processes that depend on surface reconstruction is essential to controlling vapor-phase epitaxy more precisely. In this study, ammonia chemical adsorption on GaN(0001) reconstructed surfaces under metalorganic vapor phase epitaxy (MOVPE) conditions (3Ga-H and Nad-H + Ga-H on a 2 × 2 unit cell) is investigated using steepest-entropy-ascent quantum thermody...

Separation of CO2 from CO2-CH4 mixtures is an important issue in natural gas and biogas purification. The design of such separation processes depends on the knowledge of the behavior of multicomponent adsorption, particularly that of CO2-CH4 mixtures. In this study, we present a series of experimental binary equilibrium isotherms for CO2-CH4 mixtures on an activated carbon at 293 K and compare ...

The adsorption of a Lennard-Jones fluid in an ideal slit pore is studied using weighted density functional theory. The intrinsic Helmholtz free-energy functional is separated into repulsive and attractive contributions. Rosenfeld's accurate fundamental measure functional is employed for the repulsive functional while another weighted density functional method is employed for the attractive func...

The thermodynamics and kinetics of protein adsorption are studied using a molecular theoretical approach. The cases studied include competitive adsorption from mixtures and the effect of conformational changes upon adsorption. The kinetic theory is based on a generalized diffusion equation in which the driving force for motion is the gradient of chemical potentials of the proteins. The time-dep...

Large-scale computational screening of thirty thousand zeolite structures was conducted to find optimal structures for separation of ethane/ethene mixtures. Efficient grand canonical Monte Carlo (GCMC) simulations were performed with graphics processing units (GPUs) to obtain pure component adsorption isotherms for both ethane and ethene. We have utilized the ideal adsorbed solution theory (IAS...