Heterogeneous adsorption and catalytic oxidation of benzene, toluene and xylene over spent and chemically regenerated platinum catalyst supported on activated carbon

The heterogeneous adsorption and catalytic oxidation of benzene, toluene and o-xylene (BTX) over the spent platinum catalyst supported on activated carbon (Pt/AC) as well as the chemically treated spent catalysts were studied to understand their catalytic and adsorption activities. Sulfuric aqueous acid solution (0.1N, H₂SO₄) was used to regenerate the spent Pt/AC catalyst. The physico-chemical properties of the catalysts in the spent and chemically treated states were analyzed by using nitrogen adsorption-desorption isotherm and elemental analysis (EDX). The gravimetric adsorption and the light-off curve analysis were employed to study the BTX adsorption and oxidation on the spent catalyst and its modified Pt/AC catalysts. The experimental results indicate that the spent Pt/AC catalyst treated with the H₂SO₄ aqueous solution has a higher toluene adsorption and conversion ability than that of the spent Pt/AC catalyst. A further studies of H₂SO₄ treated Pt/AC catalyst on their catalytic and heterogeneous adsorption behaviours for BTX revealed that the activity of the H₂SO₄ treated Pt/AC catalyst follows the sequence of benzene > toluene > o-xylene. The adsorption equilibrium isotherms of BTX on the H₂SO₄ treated Pt/AC were measured at different temperatures ranging from 120 to 180 °C. To correlate the equilibrium data and evaluate their adsorption affinity for BTX, the two sites localized Langmuir (L2m) isotherm model was employed. The heterogeneous surface feature of the H₂SO₄ treated Pt/AC was described in detail with the information obtained from the results of isosteric enthalpy of adsorption and adsorption energy distributions. Furthermore, the activity of H₂SO₄ treated Pt/AC about BTX was found to be directly related to the Henry's constant, isosteric enthalpy of adsorption and adsorption energy distribution functions.     

Characterization of bioactive RGD peptide immobilized onto poly(acrylic acid) thin films by plasma polymerization

Plasma surface modification can be used to improve the surface properties of commercial pure Ti by creating functional groups to produce bioactive materials with different surface topography. In this study, a titanium surface was modified with acrylic acid (AA) using a plasma treatment and immobilized with bioactive arginine-glycine-aspartic acid (RGD) peptide, which may accelerate the tissue integration of bone implants. Both terminals containing the -NH₂ of RGD peptide sequence and -COOH of poly(acrylic acid) (PAA) thin film were combined with a covalent bond in the presence of 1-ethyl-3-3-dimethylaminopropyl carbodiimide (EDC). The chemical structure and morphology of AA film and RGD immobilized surface were investigated by X-ray photoelectron spectroscopy (XPS), Fourier transform infrared (FT-IR), atomic force microscopy (AFM), and scanning electron microscopy (SEM). All chemical analysis showed full coverage of the Ti substrate with the PAA thin film containing COOH groups and the RGD peptide. The MC3T3-E1 cells were cultured on each specimen, and the cell alkaline phosphatase (ALP) activity were examined. The surface-immobilized RGD peptide has a significantly increased the ALP activity of MC3T3-E1 cells. These results suggest that the RGD peptide immobilization on the titanium surface has an effect on osteoblastic differentiation of MC3T3-E1 cells and potential use in osteo-conductive bone implants.     

AN INTERFEROMETRIC INVESTIGATION OF NATURAL CONVECTION IN A PARTIALLY OPENED ENCLOSURE WITH A DISCRETE HEAT SOURCE

Natural convection in an enclosure with an opening in the right vertical wall and a heat source on the bottom surface was investigated using a holographic interferometric technique. In particular, emphasis was placed on the effects caused by changing the opening length, divider height, and heat source temperature. When the enclosure was partially opened, warm air from inside escaped from the upper part of the opening and was replaced by surrounding air, which flowed into the enclosure from the lower part of the opening. The flow rates of inflow and outflow through this opening increased with larger opening length, smaller divider height, and higher heater temperature. When the opening length was small, the opening did not significantly affect the upward flow of warm air from the heater, and resulted in a symmetrical temperature distribution. The divider prevented the development of upward flow from the heat source such that the temperature in the absence of a divider was generally higher than that for the longest divider. For cases with a large opening length, the upward flow was forced to move into the enclosure's left-hand side by the increased inflow. The effect of the divider height was not significant due to the increased flow rates through the increased opening length. The temperatures achieved with the longest divider were a little higher than those for the other cases due to the lower cold flow rate and the blocking of the cold air inflow by the longest divider.     

How to obtain higher-order multivariate Hermite expansion of Maxwell–Boltzmann distribution by using Taylor expansion?

We obtain the higher-order multivariate Hermite expansion of the Maxwell–Boltzmann distribution by using a new, compact tensorial notation and present a method to obtain the nth order multivariate Taylor expansion, which is identical to the nth order multivariate Hermite expansion of the Maxwell–Boltzmann distribution. This study enables us to find higher-order models of discrete kinetic theories such as the lattice Boltzmann theory.     

Polyvinylpyrrolidone (PVP) assisted single‐step synthesis of kesterite Cu2ZnSnS4 nanoparticles by solvothermal process

Quaternary kesterite‐type Cu₂ZnSnS₄ (CZTS) nanoparticles (NPs) were successfully synthesized by a single‐step solvothermal process. Semiconductor CZTS nanoparticles were obtained from ethylene glycol (EG) and CZTS precursor after solvothermal process at 180 °C for 30 h in polyvinylpyrrolidone (PVP) medium. The synthesized CZTS NPs were further annealed at 450 °C in nitrogen atmosphere and used for further characterizations. The CZTS NPs were characterized using X‐ray powder diffraction (XRD), field emission scanning electron microscopy (FESEM), micro Raman spectroscopy, high resolution transmission electron microscopy (HRTEM) and X‐ray photoelectron spectroscopy (XPS). The optical properties of the CZTS NPs were recorded by UV–vis absorption spectroscopy. The results showed that the synthesized CZTS nanoparticles are kesterite‐type CZTS, with good crystallinity and a stoichiometric composition. Moreover, the prepared nanoparticles have a size ranging from 5–7 nm and a band gap of ～1.5 eV.

     

A branch-and-bound method for discretely-constrained mathematical programs with equilibrium constraints

We present a branch-and-bound algorithm for discretely-constrained mathematical programs with equilibrium constraints (DC-MPEC). This is a class of bilevel programs with an integer program in the upper-level and a complementarity problem in the lower-level. The algorithm builds on the work by Gabriel et al. (Journal of the Operational Research Society 61(9):1404–1419, 2010) and uses Benders decomposition to form a master problem and a subproblem. The new dynamic partition scheme that we present ensures that the algorithm converges to the global optimum. Partitioning is done to overcome the non-convexity of the Benders subproblem. In addition Lagrangean relaxation provides bounds that enable fathoming in the branching tree and warm-starting the Benders algorithm. Numerical tests show significantly reduced solution times compared to the original algorithm. When the lower level problem is stochastic our algorithm can easily be further decomposed using scenario decomposition. This is demonstrated on a realistic case.     

Correlated electronic structure of LaO1-xFxFeAs

We compute the electronic structure, momentum resolved spectral function and optical conductivity of the new superconductor LaO1-xFxFeAs within the combination of the density functional theory and dynamical mean field theory. We find that the compound in the normal state is a strongly correlated metal and the parent compound is a bad metal at the verge of the metal insulator transition. We argue that the superconductivity is not phonon mediated.     

Monte Carlo simulation of film growth in a phase separating binary alloy model

Using a kinetic Monte Carlo method, we simulate binary film (A_0.5B_0.5/A) growth on an L×L square lattice with the focus on the domain growth behaviour. We compute the average domain area, A(t), as a measure of domain size. For a sufficiently large system, we find that A(t) grows with a power law in time with A(t)∼t^2/3 after the initial transient time. This implies that the dynamic exponent for domain growth with non-conserved order parameter is z=3, a value which was theoretically predicted for the conserved order parameter case. Further analysis reveals that such a power-law behaviour emerges because the order parameter is approximately conserved after the early stage of growth.     

Composite support vector quantile regression estimation

In this paper we propose a new nonparametric regression method called composite support vector quantile regression (CSVQR) that combines the formulations of support vector regression and composite quantile regression. First the CSVQR using the quadratic programming (QP) is proposed and then the CSVQR utilizing the iteratively reweighted least squares (IRWLS) procedure is proposed to overcome weakness of the QP based method in terms of computation time. The IRWLS procedure based method enables us to derive a generalized cross validation (GCV) function that is easier and faster than the conventional cross validation function. The GCV function facilitates choosing the hyperparameters that affect the performance of the CSVQR and saving computation time. Numerical experiment results are presented to illustrate the performance of the proposed method