Density functional theory calculations were performed to investigate vitamin C interaction withN-doped TiO2 anatase nanoparticles. The adsorption of vitamin C on the energy favorable fivefoldcoordinated titanium sites was investigated. Various adsorption geometries of vitamin C towardsthe nanoparticle were examined. Since the adsorption energies of N-doped nanoparticles are higherthan those of ...

We study theoretically the effect of adsorbed homopolymer on surfactant bilayers, restncting ourselves to homogeneous equilibrium adsorption of polymer on both sides of the bilayer, with no penetration We formulate the energy of adsorption per unit area as a Taylor senes m curvature for both sphencal and cylindrical surfaces In the limit of weak adsorption

Density functional theory calculations are carried out to study CO adsorption on the (001) surface of a LaNi(5) hydrogen storage alloy. At low coverages, CO favors adsorption on Ni-Ni bridge sites. With an increase in CO coverage, the decrease in the adsorption energy is much larger for Ni-Ni-CO bridge adsorption than that for Ni-CO on-top adsorption. Thus, the latter sites in the relatively st...

Understanding protein adsorption onto solid surfaces is of critical importance in the field of bioengineering, especially for applications such as medical implants, diagnostic biosensors, drug delivery systems, and tissue engineering. This study proposed the use of molecular dynamics simulations with potential of mean force (PMF) calculations to identify and characterize the mechanisms of adsor...

We investigate the surface diffusion in a system of particles adsorbed on a lattice with two non-equivalent sites, whose number in the unit cell and adsorption energy are different. When the adsorption energies are comparable, the adparticle diffusion proceeds by uncorrelated adparticle jumps. In the opposite case, the adparticle migration proceeds by pairs of consecutive jumps. The contributio...

The removal of crystal violet from aqueous solution by NiFe2O4 magnetic nanoparticles treated with sodium dodecyl sulfate was investigated. The modified magnetic nanoparticles were prepared by chemical reaction of a mixture of Ni+2 and Fe+3 ions mixture in aqueous solution at the presence of ammonia and then sodium dodecyl sulfate was utilized as an ionic surfactant to modified the obtained mag...

Activated carbon prepared from Euphorbia tirucalli L wood (ETAC) by chemical activation with phosphoric acid has been analysed for the removal of Reactive Red and Reactive Blue dyes from aqueous solutions through batch adsorption technique. Lower solution pH favours the adsorption of reactive dyes. The amount of dye adsorbed per unit mass of adsorbent increases with the increase in temperature ...

By studying the adsorption of CO on up to 30 layers of Pt deposited on Ru(0001) the influence of surface strain on the adsorption energy has been disentangled from the residual chemical interaction with the substrate. While the electronic influence of the substrate has largely vanished for three Pt layers, the effect of surface strain due to the 2.5% lattice mismatch of Pt and Ru remains initia...

the adsorption thermodynamic characteristic of cu2+ from aqueous solution onto humin andalso humic acid from a typical black soil in northeast china were examined at three different temperatures(298, 318 and 338 k) by batch isotherm experiments. results showed that humin was structurally differentfrom humic acid. the increase of temperature had a positive effect on the adsorption process. freun...

In this work, the effects of As-doped on the adsorption of oxygen gas on the outer and inner surface ofboron nitride nanotube (BNNTs) is investigated. The structural parameters, quantum properties involving:bond length, bond angle, HOMO-LUMO orbital, gapenergy, electron affinity, electronegativity, chemicalpotential, global hardness, global softness and NMR parameters of BNNTs are calculated at...