Using first-principles calculations, we have systematically studied the quantum size effects of ultrathin Pb(111) films on the adsorption energies and penetration energy barriers of oxygen atoms. For the on-surface adsorption of oxygen atoms at different coverages, all the adsorption energies are found to show bilayer oscillation behaviors. It is also found that the work function of Pb(111) fil...

The adsorption parameter, A,, (maximum protein adsorbed/g substrate) and KA (adsorption equilibrium constant) of Trichoderma reesei C-5 cellulases were 58.8 mg protein/g cellulose and 11.6 x 104 Z/m01 respectively. The activation energies for the adsorption rate constants of cellobiobydrolases and endoglucanases of C-5 were 30% and 11% lower respectively than that in the parent T. reesei QM9414...

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...

Batch experiments were conducted to study the adsorption of hazardous azocoumarinonto low cost activated carbon made from rice straw (ACRS) in aqueous solution with respect to concentration of adsorbate, adsorbent dosage, contact time, solution pH and temperature. Surface modification of rice straw using scanning electron microscopy (SEM) was obtained. Surface area and pore volumes of ACRS were...

We quantitatively evaluate the contribution of electron-hole pair excitations to the reactive dynamics of H2 on Cu(110) and N2 on W(110), including the six dimensionality of the process in the entire calculation. The interaction energy between molecule and surface is represented by an ab initio six-dimensional potential energy surface. Electron friction coefficients are calculated with density ...

We study nucleation in binary polymer blends in the presence of mesoscopic spherical particles using self-consistent field theory, considering both heterogeneous and homogeneous nucleation mechanisms. Heterogeneous nucleation is found to be highly sensitive to surface selectivity and particle size, with rather subtle dependence on the particle size. Particles that preferentially adsorb the nucl...

We describe a latticegas model of adsorption on a square substrate in which an adsorbed p(2 X 2) phase disorders through an intermediate ~(2 x 2) phase as the coverage is lowered from l/4 of a monolayer. The occurrence of the low coverage ~(2 X 2) phase can be understood in terms of a relatively small interfacial free energy between pairs of the four types of ordered domains in the ~(2x2) phase...

The adsorption, dissociation, and diffusion of hydrogen in Ni(100) and Ni(100)/YSZ(100) slabs with two different interfaces (Ni/cation and Ni/O interface) have been studied by the density functional theory (DFT) with the Perdew-Wang functional. The H(2) molecule is found to preferentially absorb on a Top (T) site with side-on configuration on the Ni(100) surface, while the H-atom is strongly bo...

Adsorption of biomolecules on surfaces is a perennial and general challenge relevant to many fields in biotechnology. A change of the Helmholtz free energy DeltaA takes place when a molecule becomes adsorbed out of a bulk solution. The purpose of our investigations is to explore routes for the calculation of DeltaA by molecular simulations. DeltaA can be obtained both by integration over the me...

The adsorption of single methanol molecules on the lithium niobate (0001) surface, commonly referred to as Z-cut, is investigated using first-principles calculations. It is found that the binding energy for molecular adsorption on the negative surface (∼1 eV) is about twice as large as for the positive surface. This difference is related to different bond strengths rather than electrostatics. D...