Cohen-Macaulay modifications of the vertex cover ideal of a graph

We study when the modifications of the Cohen-Macaulay vertex cover ideal of a graph are Cohen-Macaulay.     

Analytical solution to continuous contact problem for a functionally graded layer loaded through two dissimilar rigid punches

A continuous contact problem of functionally graded layer resting on an elastic semi-infinite plane, which is loaded with through two different blocks is addressed in this study. The elasticity theory and integral transformation techniques are used in solution of the problem. The problem is reduced to a system of singular integral equations, and solved numerically by the aid of appropriate Gauss–Chebyshev integration formula. It is assumed that the elastic semi-infinite homogeneous plane is isotropic and all surfaces are frictionless and continuous. The shear modulus and the mass density of the FG layer vary exponentially along the thickness direction.     

Designing of new cationic surfactant based micellar systems as drug carriers: an investigation into the drug cell membrane interactions

This study highlights the utility of new pyridinium based cationic surfactants, N-(n-heptyl)-3-methylpyridinium bromide (Py7) and N-(n-nonyl)-3-methylpyridinium bromide (Py9), formed via a single step substitution reaction, for their application towards drugs delivery. Fourier-transform infrared (FT-IR) and nuclear magnetic resonance (NMR) spectroscopic methods have been employed for the characterization of these amphiphiles. Aggregation behavior of the surfactants in solution i.e. the critical micelle concentration (CMC), has been investigated by conductometric and spectrophotometric analyses. The results reveal that the amphiphiles can act as excellent surface active agents due to their low critical micelle concentration (CMC). Furthermore, the interaction of these surfactants with two anionic drugs i.e., Ketoprofen (KP, 2-(3-Benzoylphenyl)propanoic acid) and Diclofenac sodium (DF, Sodium 2-(2,6-dichloranilino) phenylacetate), has been explored below and above the CMC value using UV-visible spectroscopy. The enhanced absorption intensities of both the drugs in the presence of synthesized surfactants indicated stronger interactions between surfactants and drugs molecules.     

Cobalt coated substrate for matrix-free analysis of small molecules by laser desorption/ionization mass spectrometry

Small molecule analysis is one of the most challenging issues in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry. We have developed a cobalt coated substrate as a target for matrix-free analysis of small molecules in laser desorption/ionization mass spectrometry. Cobalt coating of 60-70 nm thickness has been characterized by scanning electron microscopy, energy dispersive X-ray analysis, X-ray diffraction, and laser induced breakdown spectroscopy. This target facilitates hundreds of samples to be spotted and analyzed without mixing any matrices, in a very short time. This can save a lot of time and money and can be a very practical approach for the analysis of small molecules by laser desorption/ionization mass spectrometry.     

Role of long range interaction in oxygen superstructure formation on Cu(001) and Ni(001)

On the basis of electronic structure calculations, we show that the long range Coulomb interaction provides the driving mechanism for oxygen overlayer formation on Cu(001). We illustrate that this interaction in the precursor c(2 x 2) phase induces a missing row reconstruction of Cu(001), and leads to the (2sqrt[2] x sqrt[2])R45 degrees O structure, which has strong covalent pO-dCu coupling. For the c(2 x 2)O overlayer on Ni(001) and Cu(001), we show that pO-dNi bonding is larger than pO-dCu and serves to neutralize the perturbation of the Coulomb interaction induced by the O overlayer. Consequently, c(2 x 2)O/Ni(001)) is stable while c(2 x 2)O/Cu(001) exists only in limited environments.     

Usage of pattern recognition scheme in kinetic Monte Carlo simulations: Application to cluster diffusion on Cu(1 1 1)

We have invoked a simple pattern recognition scheme in kinetic Monte Carlo simulations of post-deposition evolution of two dimensional islands on fcc(1 1 1) surfaces. On application of the technique to the diffusion of small Cu clusters (8-100 atoms) on Cu(1 1 1) we find that, at room temperature, clusters with certain magic numbers show stick-slip type of motion with striking patterns rather than the random paths followed by the others. At higher temperatures all clusters display random motion. The calculated diffusion coefficients show dependence on size and temperature with an effective barrier ranging between 0.62 eV and 0.84 eV. Small asymmetries in diffusion barriers lead to a large difference in the frequencies of adatom diffusion along the two types of micro-facetted steps on Cu(1 1 1) leading to consequences in their shape evolution. The pattern recognition scheme revealed 49 basic periphery single atom diffusion processes whose activation energy barriers were calculated using the nudged elastic band technique and interatomic potentials from the embedded atom method.     

Why Are B ions stable species in peptide spectra?

Protonated amino acids and derivatives RCH(NH₂)C(+O)X · H⁺ (X = OH, NH₂, OCH₃) do not form stable acylium ions on loss of HX, but rather the acylium ion eliminates CO to form the immonium ion RCH = NH ₂ ⁺ . By contrast, protonated dipeptide derivatives H₂NCH(R)C(+O)NHCH(R′)C(+O)X · H⁺ [X = OH, OCH₃, NH₂, NHCH(R″)COOH] form stable B₂ ions by elimination of HX. These B₂ ions fragment on the metastable ion time scale by elimination of CO with substantial kinetic energy release (T _1/2 = 0.3–0.5 eV). Similarly, protonated N-acetyl amino acid derivatives CH₃C(+O)NHCH(R′)C(+O)X · H⁺ [X = OH, OCH₃, NH₂, NHCH(R″)COOH] form stable B ions by loss of HX. These B ions also fragment unimolecularly by loss of CO with T _1/2 values of ～ 0.5 eV. These large kinetic energy releases indicate that a stable configuration of the B ions fragments by way of activation to a reacting configuration that is higher in energy than the products, and some of the fragmentation exothermicity of the final step is partitioned into kinetic energy of the separating fragments. We conclude that the stable configuration is a protonated oxazolone, which is formed by interaction of the developing charge (as HX is lost) with the N-terminus carbonyl group and that the reacting configuration is the acyclic acylium ion. This conclusion is supported by the similar fragmentation behavior of protonated 2-phenyl-5-oxazolone and the B ion derived by loss of H-Gly-OH from protonated C₆H₅C(+O)-Gly-Gly-OH. In addition, ab initio calculations on the simplest B ion, nominally HC(+O)NHCH₂CO⁺, show that the lowest energy structure is the protonated oxazolone. The acyclic acylium isomer is 1.49 eV higher in energy than the protonated oxazolone and 0.88 eV higher in energy than the fragmentation products, HC(+O)N⁺H = CH₂ + CO, which is consistent with the kinetic energy releases measured.     

Synthesis and spectroscopic studies of homo-binuclear, alkoxo bridged homo- and hetero-tetranuclear metal complexes of a bis-N2O4 Schiff base ligand derived from ethanolamine and macroacyclic tetranaphthaldehyde

Three new homo-binuclear Ni(II), Cu(II), Zn(II) complexes (2-4), homo-tetranuclear Cu(II) complex (5), and hetero-tetranuclear Cu(II)-Ni(II) complex (6) of a macroacyclic potentially bis-hexadentate N2O4 Schiff base have been synthesized. The imino-alcohol ligand, H4L was obtained by the condensation of ethanolamine with 2,2'-[2,3-bis(1-formyl-2-naphthyloxymethyl)-but-2-ene-1,4-diyldioxy]bis(naphthalene-1-carbaldehyde). The structures of both the Schiff base and its complexes have been proposed by elemental analyses, spectroscopic data i.e. IR, 1H and 13C NMR, UV-vis, electrospray ionisation mass spectra, molar conductivities and magnetic susceptibility measurements. The ligand has two similar compartments to bind first primary two metal ions, and acts bi- or tetra-negative, bis-tetradentate forming five membered chelate ring. However, secondary two metal ions (either Cu2+ or Ni2+) are ligated with dianionic oxygen atoms of the alcohol groups and are linked to the 1,10-phenanthroline-nitrogen atoms in the tetranuclear complexes (5 and 6).     

A new air and moisture stable robust bio‐polymer based palladium catalyst for highly efficient synthesis of biaryl compounds

The designs of robust natural polymer based catalysts are important for catalytic systems in the view of industrial purposes and green chemistry. In this study, a new air and moisture stable robust starch‐based Pd(II) catalyst was designed and characterized with different analytical techniques. Catalytic behavior of the prepared robust palladium(II) catalyst was investigated in the Suzuki coupling reactions of aryl iodides, aryl bromides and aryl chlorides with phenyl boronic acid under microwave irradiation using very short reaction time. Sustainability and reusability of the catalyst was also explored under benign conditions. As a result of the catalytic tests, the green catalyst gave excellent biphenyl yields, TONs and TOFs with very low catalyst loading. More importantly, the robust catalyst has showed that it can be reused several times without important loses from its activity in the coupling reactions. The study showed that the robust starch‐based Pd(II) catalyst had more advantages than other catalysts reported in the literature due to its economic, sustainable, thermal durable, environmentally friendly and practice properties.