Abstract: Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward ethyl acetylene (C4H6) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G (d) level, and it was found that the adsorption energy (Ead) of ethyl acetylene the pristine nanotubes is about -1.60kcal/mol. But when nanotube has been doped with Si an...

Electrical sensitivity of a beryllium oxide nanotube (BeONT) was examined toward aniline (C6H5 NH2) molecule by using Density Functional Theory (DFT) calculations at the B3LYP/6-31G (d) level, and it was found that the adsorption energy (Ead) of aniline on the pristine nanotubes is about -19.06kcal/mol. However, when nanotube has been doped by P a...

We have performed periodic density functional and periodic local MP2 calculations for the adsorption of hydrogen fluoride and water on the four low index surfaces (001), (100), (101) and (110) of magnesium fluoride. While the adsorption of HF is described well using B3LYP, MP2 is required for a good description of the adsorption of H2O. Post-optimization dispersion corrections of B3LYP are foun...

This work reports the adsorption of strontium from aqueous solutions onto PAN/zeolite composite. The strontium adsorption on the composite adsorbent was studied as a function of initial strontium concentration, pH of the solution, contact time and temperature. Adsorption isotherms like Langmuir, Freundlich, Dubinin-Radushkevich (D-R) and Temkin were used to analyze the equilibrium data at the d...

Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward aniline (C6H5NH2) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G (d) level, and it was found that the adsorption energy (Ead) of aniline on the pristine nanotubes is a bout -19.03kcal/mol. But when nanotube has been doped with Si and Al ato...

This paper presents the feasibility of removal of MB dye from aqueous solution using activated carbon prepared from Usoro fiber (Adenia lobata). FTIR analysis revealed that many functional groups were present on the surface of the adsorbent. The adsorption Kinetics was analyzed by pseudo first order, pseudo second order and intra particle diffusion kinetics models. Results showed that MB adsorp...

Adsorption kinetics for removal of arsenic was carried out by red mud and its mixtures with haematite, china clay and fly ash besides china clay-fly ash at: adsorbate conc., 5.0 mg1; particle size of adsorbent, <53 μm; agitation rate, 220 rpm; pH, 8.0; and temp., 30, 40 & 50°C. Data fit into Lagergren equation and adsorption follows first order reaction kinetics. As(III) removal by adsorbents i...

Adsorption based on the immobilization of amino acids, i.e. leucine and glycine, on the surface of undoped polypyrrole (Ppy) is investigated. Calculations are done based on density functional theory using Gaussian03 software and applying GGA with 6-31G(d) basis set and exchange-correlation model of PBE (Perdew, Burke, Ernzerhof) level of theory. The energy of the Ppy doped with amino acids are ...

In a recent letter, a simple method was proposed to generate solvable models that predict the critical properties of statistical systems in hyperspherical geometries. To that end, it was shown how to reduce a random walk in D dimensions to an anisotropic one-dimensional random walk on concentric hyperspheres. Here, I construct such a random walk to model the adsorption-desorption transition of ...

We report the first directed adsorption of Photosystem I (PSI) on patterned surfaces containing discrete regions of methyl- and hydroxyl-terminated self-assembled monolayers (SAMs) on gold. SAM and PSI patterns are characterized by scanning electrochemical microscopy (SECM). The insulating protein complex layer blocks the electron transfer of the SECM mediator, thereby reducing the electrochemi...