In this study, kinetics and mechanism of the sulfur dioxide adsorption on the single-walled carbon nanotubes (CNT) are investigated. Three single-walled carbon nanotubes, including the armchair (6,6), chiral (6,5) and zigzag (6,0) CNTs were chosen as the models and the different orientations of SO2 molecule relative to the CNT axis were considered. The B3LYP functional within the 6-3...

The dual diene/1,3-dipolar character of 1-H-imidazole 3-oxide, HIO 1, allows this compound toparticipate in a competitive Diels-Alder (DA)/1,3-dipolar cycloaddition (13DC) reaction toward C=Sdouble bond of the electro-deficient sulfonyl methane SFM 2. The B3LYP/6-311++G(d,p) calculatedrelative Gibbs free energies indicate that among the studied 13DC and DA reactions, former iscompletely preferr...

the kinetics and mechanism of the reaction of 5-nitro-1h-benzo[d] imidazole to produce 6-nitro-1h-benzo[d] imidazole was studied by employing hybrid meta-density functional theory. mpwblk/6-31+g** level calculations were carried out to obtain energies and optimize the geometries of all stationary points along the pes, and determine the harmonic vibrational frequencies. two transition states (ts...

We employ density-functional plane-wave ab initio and tight-binding methods to study the adsorption and migration of carbon adatoms on single-walled carbon nanotubes. We show that the adatom adsorption and migration energies strongly depend on the nanotube diameter and chirality, which makes the model of the carbon adatom on a flat graphene sheet inappropriate. Calculated migration energies for...

In this research, effect of demineralization and solvent swelling on pyrolysis kinetics was investigated. The experiments were carried out to investigate theeffects of solvent swelling with different solvents, such as THF, Pyridine and DMSO after demineralization with HCl, HNO3 and HF successively. To calculate the activation energies of lignite sample during pyrolysis, TGA analyses were perfor...

With the use of single-molecule total internal reflection fluorescence microscopy (TIRFM), the dynamics of bovine serum albumin (BSA) and human fibrinogen (Fg) at low concentrations were observed at the solid-aqueous interface as a function of temperature on hydrophobic trimethylsilane (TMS) and hydrophilic fused silica (FS) surfaces. Multiple dynamic modes and populations were observed and cha...

Benzene alkylation with ethene over zeolite H-ZSM-5 has been investigated using density functional theory. Three different reaction mechanismsstwo one-step schemes and one two-step schemeshave been studied on three cluster models of increasing size representing parts of the H-ZSM-5 framework. In the one-step schemes ethene protonation and C-C bond formation occur simultaneously. The two-step sc...

Systematic computational studies of the XNO (X ˆ H, F, Cl, and OH) molecular systems with complete basis set and gaussian ab initio methods were used for accurate evaluations of their enthalpies of formation, bond dissociation energies, relative energies, and activation barriers of rotation and isomerization. It was demonstrated that experimentally determined enthalpies of formation for nitroge...