Transfer-matrix methods on finite-width strips with free boundary conditions are applied to lattice site animals, which provide a model for randomly branched polymers in a good solvent. By assigning a distinct fugacity to sites along the strip edges, critical properties at the special (adsorption) and ordinary transitions are assessed. The crossover exponent at the adsorption point is estimated...

We have performed a density functional theory investigation on the structural and electronic properties of pristine and Nitrogen-doped TiO2 anatase nanoparticles as the adsorbents for removal and degradation of hydrazine molecules in the environment. We have presented the most stable adsorption configurations and examined the interaction of hydrazine molecule with these doped and undoped nanopa...

Infrared reflection absorption spectroscopy (IRAS) was used to study the adsorption of carbon monoxide on mixed S and Co overlayers on a Mo(l10) surface. The results of this study indicate that there is a migration/ segregation of the adatoms into 2-D and 3-D islands and that the different domains are distinguishable by the stretching frequency of the adsorbed CO. Clean Mo(l10) as well as sulfi...

Adsorption of pure and mixtures of O(2) and N(2) on isolated single-walled carbon nanotube (SWCNT) have been investigated at the subcritical (77 K) and different supercritical (273, 293, and 313 K) temperatures for the pressure range between 1 and 31 MPa using (N,V,T) Monte Carlo simulation. Both O(2) and N(2) gravimetric storage capacity exhibit similar behaviors, gas adsorption is higher on o...

Ab initio density functional theory has been used to investigate the adsorption of H2O on several close-packed transition and noble metal surfaces. A remarkably common binding mechanism has been identified. On every surface H2O binds preferentially at an atop adsorption site with the molecular dipole plane nearly parallel to the surface. This binding mode favors interaction of the H2O 1b(1) del...

We examine the interaction between NO and the Rh(110) surface using ab initio DFT–LDA pseudo-potential plane-wave total energy calculations. Four different adsorption sites for perpendicular NO are considered. The short-bridge site with linear NO is found to be the optimal adsorption configuration. It is also possible for NO to bond parallel to the surface, and this may be the precursor to NO d...

We present a lattice model for helicity induction on an optically inactive polymer due to the adsorption of exogenous chiral amine molecules. The system is mapped onto a one-dimensional Ising model characterized by an on-site polymer helicity variable and an amine occupancy one. The equilibrium properties are analyzed in the limits of strong coupling between helicity induction and amine adsorpt...

The introduction of the combination of open metal site (OMS) and π-complexation into MOF has led to very high ethylene-ethane adsorption selectivity at 318 K, as illustrated in the context of MIL-101-Cr-SO3Ag. The interactions with ethylene from both OMS and π-complexation in MIL-101-Cr-SO3Ag have been investigated by in situ IR spectroscopic studies and computational calculations, which sugges...

State-of-the-art first-principles calculations based on density-functional theory were performed on CH3(CH2)n21S-Au(111) systems. We show that the adsorption site of methylthiolate at a range of coverages on the Au~111! surface is the fcc site, not the hcp site as has been recently reported. Further, we report that increasing alkane chain length enhances the fcc site preference. Study of the el...