Axial and diagonal anisotropy crossover exponents for cubic systems

Cubic n-component spin systems exhibit two distinct quadratic spin anisotropy crossover exponents, appropriate for axial and diagonal anisotropies. Results for n→∞ and to order ?², and for nm-component systems are given, and relevance to multi-critical points in various systems is discussed.     

The magnetic susceptibility of a compressible near the critical point

The magnetic susceptibility of an n-component elastically isotropic compressible magnet near its critical point is calculated. We obtain results correct to first order in ? = 4 ? d using the trajectory integral technique.     

Non-local specific heat — Ordered-phase results

The energy-energy correlation function C(k) is calculated for general n-component spin systems in a resummed one-loop approximation. The Goldstone mode singularities are resummed in a manner consistent with exactly known limits.     

Kinetics, thermodynamics and surface heterogeneity assessment of uranium(VI) adsorption onto cation exchange resin derived from a lignocellulosic residue

A new cation exchange resin (PGTFS-COOH) having a carboxylate functional group at the chain end was prepared by grafting poly(hydroxyethylmethacrylate) onto tamarind fruit shell, TFS (a lignocellulosic residue) using potassium peroxydisulphate-sodium thiosulphate redox initiator, and in the presence of N,N′-methylenebisacrylamide (MBA) as a crosslinking agent, followed by functionalisation. The adsorbent was characterized with the help of FTIR, XRD, scanning electron micrographs (SEM), and potentiometric titrations. The kinetic and isotherm data, obtained at optimum pH value 6.0 at different temperatures could be fitted with pseudo-second-order equation and Sips isotherm model, respectively. An increase in temperature induces positive effect on the adsorption process. The calculated activation energy of adsorption (E_a, 18.67 kJ/mol) indicates that U(VI) adsorption was largely due to diffusion-controlled process. The values of adsorption enthalpy, Gibbs free energy, and entropy were calculated using thermodynamic function relationships. The decrease in adsorption enthalpy with increasing U(VI) uploading on the adsorbent, reflects the surface energetic heterogeneity of the adsorbent. The isosteric heat of adsorption was quantitatively correlated with the fractional loading for the U(VI) ions adsorption onto PGTFS-COOH. The results showed that the PGTFS-COOH possessed heterogeneous surface with sorption sites having different activities.     

Adsorption equilibrium and kinetics of dibenzothiophene from n-octane on bamboo charcoal

The adsorption of the model sulfur compound dibenzothiophene (DBT) from n-octane solution on to bamboo charcoal (BC) was investigated. The equilibrium and kinetics of DBT adsorption on BC were examined. Adsorption isotherm of DBT on BC was determined and correlated with two well-known isotherm equations (Langmuir and Freundlich). The equilibrium data for DBT adsorption fitted the Freundlich model well. Two simplified kinetic models including pseudo first-order and pseudo second-order equations were selected to follow the adsorption processes. The adsorption of DBT on BC can be best described by a pseudo second-order equation. The parameters of this best-fit kinetic model were calculated and discussed.     

Correlation functions for n species of one-dimensional impenetrable bosons

The correlation functions for n species of one-dimensional impenetrable bosons are expanded in terms of correlation functions for identical free fermions. The expansion is obtained by exploiting the quantum inverse method for the n-component nonlinear Schrödinger model.     

Kinetic and theoretical studies of metal ion adsorption in KDP solution

Metal ion adsorption in saturated aqueous potassium dihydrogen phosphate solution was analyzed using kinetic, equilibrium model and computational chemistry approaches. The isotherm constants (K_F and n) in the Freundlich model and the first order Lagergren kinetic model parameter k assist with a general understanding of the fundamental adsorption behavior of trivalent and divalent metal ions. The electrostatic force based on electrostatic potential distribution was found to be an essential feature for metal ion adsorption via a correlation between the ESP values of each metal ion and these experimental parameters.     

Critical behavior of anisotropic cubic systems with long- and short-range interactions

Critical phenomena in anisotropic cubic N-component spin systems with long- and short-range interactions are investigated and discussed in the regions of weakly long-range, intermediate-range, range, and the long-range potentials. The expressions for the eigenvalues and the critical exponents (n,γ and crossover exponents) in these three regions are derived and their stability is discussed. These results of the systems are compared with those of the same isotropic systems.     

Renormalization-group description of nonequilibrium critical short-time relaxation processes: A three-loop approximation

The influence of nonequilibrium initial values of the order parameter on its evolution at a critical point is described using a renormalization group approach of the field theory. The dynamic critical exponent θ of the short time evolution of a system with an n-component order parameter is calculated within a dynamical dissipative model using the method of Σ-expansion in a three-loop approximation. Numerical values of θ for three-dimensional systems are determined using the Padé-Borel method for the summation of asymptotic series.     

Estimating the adsorption energy of element 113 on a gold surface

We report first-principle based studies of element 113 (E113) interactions with gold aimed primarily at estimating the adsorption energy in thermochromatographic experiments. The electronic structure of E113-Au _n systems was treated within the accurate shape-consistent small core relativistic pseudopotential framework at the level of non-collinear relativistic density functional theory (RDFT) with specially optimised Gaussian basis sets. We used gold clusters with up to 58 atoms to simulate the adsorption site on the stable Au(111) surface. Stabilization of the E113-Au _n binding energy and the net Bader charge of E113 and the neighboring Au atoms with respect to n indicated the cluster size used was appropriate. The resulting adsorption energy estimates lie within the 1.0–1.2 eV range, substantially lower than previously reported values.     

First-principles studies on initial growth of Ni on MgO(0 0 1) surface

To elucidate the initial growth of metal on oxide surface, we studied adsorption of small nickel clusters, Ni_n (n = 1-5), on MgO(0 0 1) surface using first-principles method based on density-functional theory. It was found that the preferential adsorption site for an isolated Ni atom is directly above the surface oxygen atom. A strong covalent bond with partial ionic character is formed between the Ni adatom and the surface oxygen atom. Various structures were considered for the Ni_n isomers and 3D structures were found to be energetically more stable than 2D structures for clusters of more than two atoms. For the 2D clusters, metal-metal bonds prevail over metal-substrate bonds with increasing Ni coverage. The calculated work function and ionization energy were found to vary with Ni coverage which is attributed to the change of the surface dipole moment upon metal adsorption, while the evolution of Schottky barrier height at the initial growth stage is dominated by the adatom-induced gap states.     

Effect of adsorption of vapours on the electrical conductivity of a series of some naphthyl polyenes: Adsorption and desorption kinetics

This paper deals with the change in semiconductivity of a series of naphthyl polyenes of the type R-(CHCH)_n-R, where R stands for the naphthyl group and n = 1–6, on adsorption of vapours of some organic solvents at a constant sample temperature. Appreciable enhancement in the conductivity is observed. Such enhancement depends on the chemical nature of the solvent and also on the vapour pressure. The desorption is much slower than that of adsorption. Both the adsorption and desorption kinetics follow the modified Roginsky-Zeldovich relation. Kinetics for the compounds having odd-n is distinctly different from those with even-n. The results show that in all these vapour-semiconductor systems, the adsorption is a two-stage process.     

LCAO studies of hydrogen chemisorption on nickel: II. Cluster models for adsorption sites

The adsorption of single hydrogen atoms, investigated by means of cluster calculations, has been compared with the adsorption of hydrogen monolayers on periodic crystals (paper I). From the similarity of the adsorption energy curves we conclude that the (direct and indirect) interactions between adsorbed hydrogen atoms are relatively small up to monolayer coverage. For adsorption on different sites of ideal low index surfaces the stability decreases in the order Atop > Bridge > Centred. For Atop adsorption it increases with a decreasing number of nearest neighbours to the nickel atom in the NiH “surface molecule”, thus leading to especially strong adsorption sites at the edges of a stepped surface and to low stability in the notches. In general, we find that the Ni_nH “surface molecule” with n = 1, 2, 3 or 4 determines the equilibrium positions for H adsorption; the inclusion of one shell of neighbours to the nickel atoms is sufficient to explain the differences in adsorption energy. The Extended Hückel method is not well suited to study dissociative chemisorption of H₂, although some qualitative trends are correct.     

Hybrid surface from self-assembled layer and its effect on protein adsorption

We synthesized hybrid self-assembled monolayer (SAM) with short chain hydrophobic and hydrophilic groups on the same molecule. The physical characteristics such as surface roughness and surface energy of the synthesized hybrid SAM were compared with mono SAMs of amine, octyl and mixed amine-octyl SAM. We also compared the response of the surfaces towards adsorption of bovine serum albumin (BSA) using quartz crystal microbalance (QCM). We determined adsorbed amount (Γ) of BSA on the various surfaces from its various bulk concentrations. It follows the Langmuir adsorption isotherm in the concentration range of our study. The strength of adsorbed protein was characterized from the dissipation factor (ΔD). The highest ΔD value of adsorbed BSA was observed for the adsorption on hybrid surface. The arrangement of BSA on hybrid surface such that it leaded to soft layer, corresponded to the highest ΔD value. These findings suggest that the hybrid surface is a potential surface modifying agent of biomaterials.     

First-principles studies of the oxygen adsorption on unreconstructed and reconstructed Ni(1 1 0) surfaces

First-principles calculations have been performed to investigate the adsorption of oxygen on unreconstructed and reconstructed Ni(1 1 0) surfaces. The energetics, structural, electronic and magnetic properties are given in detail. For oxygen adsorption on unreconstructed surface, (n×1)(n=2,3) substrate with oxygen atom on short-bridge site is found to be the most stable adsorption configuration. Whereas energetically most favorable adsorption phase of reconstructed surface is p(n×1) substrate with oxygen atom located at long-bridge site. Our calculations suggest that the surface reconstruction is induced by the oxygen adsorption. We also find there are redistributions of electronic structure and electron transfer from the substrate to adsorbate. Our calculations also indicate surface magnetic moment is enhanced on clean surfaces and oxygen atoms are magnetized weakly after oxygen adsorption. Interestingly, adsorption on unreconstructed surface does not change surface magnetic moment. However, adsorbate leads to reduction of surface magnetic moment in reconstructed system remarkably.     

Adsorption on heterogeneous surfaces: The exponential equation for the overall adsorption isotherm

The adsorption isotherm for heterogeneous surfaces can be very well approximated by the exponential higher degree polynomial of variable In (p/p₀). This equation is obtainable by statistical thermodynamics methods. On some simplifying assumptions one can obtain the Dubinin-Radushkevich and Freundlich adsorption isotherms from the exponential isotherm. The energy distribution function corresponding to the exponential adsorption isotherm can be calculated in the way analogous to that for DR isoterm.     

Comments on the dynamical properties of iron pentacarbonyl,Fe(CO)5, adsorbed on (0001) graphite

A fraction of a monolayer of Fe(CO)₅ was deposited on a clean Papyex stack following an adsorption vapor pressure isotherm. Mössbauer spectra for k_γ parallel and perpendicular to the film surface yield evidence of a first-order phase transition at T ～- K. The asymmetry of the spectrum suggests a possible average list of the molecular axis of ~50° to the surface normal.     

Adsorption of interacting monomers on spanning clusters of polyatomic species

The adsorption-desorption process occurring on heterogeneous surfaces is studied by considering a special case where a fractal is used as adsorbent. The fractal surface is the spanning cluster corresponding to the random deposition of objects that occupy more than one site (k-mers) on a square lattice. Such a surface is characterized according to the deposited k-mer. Then, the adsorption of repulsively interacting particles adsorbed on the fractal surface is studied by using Monte Carlo simulations. Different thermodynamic quantities (adsorption isotherms, coverage susceptibility, etc.) are calculated and explained in terms of the characteristics of the substrate. A scheme to characterize the structure of the substrate by just considering the adsorption isotherm is presented and discussed.     

Dynamic critical exponent of a Bose system to O(1n)

The dynamic critical exponent of an n-component Bose system is calculated by the 1/n expansion technique to order 1/n in 2 < d < 4 dimensions.