The electronic and structural properties of single wall carbon nanotubes (SWCNTs) interacted with 4-amino phenyl-azobenzene were theoretically investigated by using the hybrid DFT (hybrid-density functional theory) calculations. The amount of thermodynamic parameters of this reaction in the gas and aqueous phase suggesting thermodynamic favourability for adsorption of 4-amino phenyl-azobenzene ...

Plane-wave pseudopotential Density Functional Theory (DFT) periodic slab calculations have been performed to investigate carbon monoxide adsorption on the (111) surface of Cu2O. Negligible relaxation of this surface was found (surface energy = 0.71 J m ), consistent with its non-polar nature. The on-top-Cu site of CO adsorption is favoured, with a binding energy of 1.50 eV. After adsorption, th...

In this work, by using density functional theory, the adsorption of Nitramide (NH2NO2) molecule on the surface of pristine, B, As and B&As doped (4,4) armchair aluminum nitride nanotube (AlNNTs) is investigated. From optimized structures the adsorption energy, deformation energy, natural bond orbital (NBO), atom in molecule (AIM), quantum parameters, reduced density gradient (RDG) and molecular...

Poly(N-substituted glycine) "peptoids" are a class of peptidomimetic molecules receiving significant interest as engineered biomolecules. Sarcosine (i.e., poly(N-methyl glycine)) has the simplest side chain chemical structure of this family. In this Article, we demonstrate that surface-grafted polysarcosine (PSAR) brushes exhibit excellent resistance to nonspecific protein adsorption and cell a...

we study copper corrosion inhibition by ethanolamine (eta)with (0, 0.2 ,0.3,0.4,0.5) vol.% concentrations in 100 ppm nacl solution. this work is carried out by potentiodynamic measurements and electrochemical impedance spectroscopy (eis). the substrates' surface morphologies are examined by scanning electron microscopy (sem). etais characterized by nmr spectra of eta1h and 13c and fourier ...

Protein adsorption and reversible cell attachment are investigated as a function of the grafting density of poly( Nisopropyl acrylamide) (PNIPAM) brushes. Prior studies demonstrated that the thermally driven collapse of grafted PNIPAM above the lower critical solution temperature of 32 ° C is not required for protein adsorption. Here, the dependence of reversible, proteinmediated cell adhesion ...