Metallic and Carbon Nanotube-Catalyzed Coupling of Hydrogenation in Magnesium

Synergistic effect of metallic couple and carbon nanotubes on Mg results in an ultrafast kinetics of hydrogenation that overcome a critical barrier of practical use of Mg as hydrogen storage materials. The ultrafast kinetics is attributed to the metal−H atomic interaction at the Mg surface and in the bulk (energy for bonding and releasing) and atomic hydrogen diffusion along the grain boundaries (aggregation of carbon nanotubes) and inside the grains. Hence, a hydrogenation mechanism is presented.

Infrared and Raman spectroscopic characterization of the silicate-carbonate mineral carletonite – KNa4Ca4Si8O18(CO3)4(OH,F) H2O

Abstract An assessment of the molecular structure of carletonite a rare phyllosilicate mineral with general chemical formula given as KNa4Ca4Si8O18(CO3)4(OH,F)·H2O has been undertaken using vibrational spectroscopy. Carletonite has a complex layered structure. Within one period of c, it contains a silicate layer of composition NaKSi8O18·H2O, a carbonate layer of composition NaCO3·0.5H2O and two carbonate layers of composition NaCa2CO3(F,OH)0.5. Raman bands are observed at 1066, 1075 and 1086 cm−1. Whether these bands are due to the CO32- ν1 symmetric stretching mode or to an SiO stretching vibration is open to question. Multiple bands are observed in the 300–800 cm−1 spectral region, making the attribution of these bands difficult. Multiple water stretching and bending modes are observed showing that there is much variation in hydrogen bonding between water and the silicate and carbonate surfaces.

Neutron Compton scattering from selectively deuterated acetanilide

With the aim of developing the application of neutron Compton scattering (NCS) to molecular systems of biophysical interest, we are using the Compton spectrometer EVS at ISIS to characterize the momentum distribution of protons in peptide groups. In this contribution we present NCS measurements of the recoil peak (Compton profile) due to the amide proton in otherwise fully deuterated acetanilide (ACN), a widely studied model system for H-bonding and energy transfer in biomolecules. We obtain values for the average width of the potential well of the amide proton and its mean kinetic energy. Deviations from the Gaussian form of the Compton profile, analyzed on the basis of an expansion due to Sears, provide data relating to the Laplacian of the proton potential. (C) 1998 Elsevier Science B.V. All rights reserved.

Evaluation of shear stress and slip relationship of composite lap joints

Advanced composite materials offer remarkable potential in the strengthening of Civil Engineering structures. This research is targeted to provide in depth knowledge and understanding of bond characteristics of advanced and corrosion resistant material carbon fibre reinforced polymer (CFRP) that has a unique design tailor-ability and cost effective nature. The objective of this research is to investigate and compare the bonding mechanism between CFRP strengthened single and double strap steel joints. Investigations have been made in regards to failure mode, ultimate load and effective bond length for CFRP strengthened double and single strap joints. A series of tensile tests were conducted with different bond lengths for both type of joints. The bond behaviour of these specimens was further investigated by using nonlinear finite element analysis. Finally a bilinear relationship of shear stress-slip has been proposed by using the Finite element model for single and double strap joints.

Motivations for eWOM exchanges in an online community : self-development, problem solving support, relaxation

Electronic word-of-mouth (eWOM) has gained significant attention from academics and practitioners since it has become an important source of consumers’ product information, which can influence consumer purchase intentions (Cheung & Lee, 2012). eWOM exchanges exist in two types of online communities: online communities of practice and online communities of interest. A few prior studies in online communities of interest have examined members’ motivations for product knowledge exchange (Hung & Li, 2007; Ma & Agarwal, 2007). However, there is a lack of understanding of member motivations for exchanging social bonds and enjoyment in addition to exchanging knowledge pertaining to products in the community. It is important to have an initial comprehension of motivation as an antecedent of these three eWOM exchanges so as to be able to determine the driving factors that lead members to generate eWOM communication. Thus, the research problem "What are the driving factors for members to exchange eWOM in an online community?" was justified for investigation. The purpose of this study was to examine different member motivations for exchanging three types of eWOM. Resource exchange theory and theory on consumer motivation and behavior were applied to develop a conceptual framework for this study. This study focused on an online beauty community since there is an increasing trend of consumers turning to online beauty resources so as to exchange useful beauty product information (SheSpot, 2011). As this study examined consumer motivation in an online beauty community, a web-based survey was the most effective and efficient way to gain responses from beauty community members and these members were appropriate samples from which to draw a conclusion about the whole population. Multiple regression analysis was used to test the relationships between member motivations and eWOM exchanges. It was found that members have different motivations for exchanging knowledge, social bonds, and enjoyment related to products: self-development, problem solving support, and relaxation, respectively. This study makes three theoretical contributions. First, this study identifies the influence of self-development motivation on knowledge exchange in an online community of interest, just as this motivation has previously been found in online communities of practice. This study highlights that members of the two different types of online communities share similar goals of knowledge exchange, despite the two communities evincing different attributes (e.g., member characteristics and tasks’ objectives). Further, this study will assist researchers to understand other motivations identified by prior research in online communities of practice since such motivations may be applicable to online communities of interest. Second, this study offers a new perspective on member motivation for social bonding. This study indicates that in addition to social support from friends and family, consumers are motivated to build social bonds with members in an online community of interest since they are an important source of problem solving support in regard to products. Finally, this study extends the body of knowledge pertaining to member motivation for enjoyment exchange. This study provides a basis for researchers to understand that members in an online community of interest value experiential aspects of enjoyable consumption activities, and thus based on group norms, members have a mutual desire for relaxation from enjoyment exchange. The major practical contribution is that this study provides an important guideline for marketing managers to develop different marketing strategies based on member motivations for exchanging three types of eWOM in an online community of interest, such as an online beauty community. This will potentially help marketing managers increase online traffic and revenue, and thus bring success to the community. Although, this study contributes to the literature by highlighting three distinctive member motivations for eWOM exchanges in an online community of interest, there are some possible research limitations. First, this study was conducted in an online beauty community in Australia. Hence, further research should replicate this study in other industries and nations so as to give the findings greater generalisability. Next, online beauty community members are female skewed. Thus, future research should examine whether similar patterns of motivations would emerge in other online communities that tend to be populated by males (e.g., communities focused on football). Further, a web-based survey has its limitations in terms of self-selection and self-reporting (Bhatnagar & Ghose, 2004). Therefore, further studies should test the framework by employing different research methods in order to overcome these weaknesses.

2-[(3,3-Dimethylindolin-2-ylidene)methyl]-4-[(3,3-dimethyl-3H-indol-1-ium-2-yl)methylidene]-3-oxocyclobut-1-en-1-olate chloroform disolvate

In the title squaraine dye solvate, C26H24N2O2·2CHCl3, the dye molecule is essentially planar, except for the methyl groups, having a maximum deviation over the 26-membered delocalized bond system of 0.060 (2) Å. It possesses crystallographic twofold rotational symmetry with the indole ring systems adopting a syn conformation. The molecular structure features intramolecular N-HO hydrogen bonds enclosing conjoint S7 ring motifs about one of the dioxocyclobutene O atoms, while the two chloroform solvent molecules are linked to the second O atom through C-HO hydrogen bonds.

(Adipato-2O,O')diaqua[bis(pyridin-2-yl-N)amine]cobalt(II) trihydrate

In the monomeric title complex, [Co(C6H8O4)(C10H9N3)(H2O)2]·3H2O, the distorted octahedral CoN2O4 coordination environment comprises two N-atom donors from the bidentate dipyridyldiamine ligand, two O-atom donors from one of the carboxylate groups of the bidentate chelating adipate ligand and two water molecules. In addition, there are three solvent water molecules which are involved in both intra- and inter-unit O-HO hydrogen-bonding interactions, which together with an amine-water N-HO hydrogen bond produce a three-dimensional framework.

Van der Waals-corrected density functional theory : benchmarking for hydrogen–nanotube and nanotube–nanotube interactions

Density functional theory (DFT) is a powerful approach to electronic structure calculations in extended systems, but suffers currently from inadequate incorporation of long-range dispersion, or Van der Waals (VdW) interactions. VdW-corrected DFT is tested for interactions involving molecular hydrogen, graphite, single-walled carbon nanotubes (SWCNTs), and SWCNT bundles. The energy correction, based on an empirical London dispersion term with a damping function at short range, allows a reasonable physisorption energy and equilibrium distance to be obtained for H2 on a model graphite surface. The VdW-corrected DFT calculation for an (8, 8) nanotube bundle reproduces accurately the experimental lattice constant. For H2 inside or outside an (8, 8) SWCNT, we find the binding energies are respectively higher and lower than that on a graphite surface, correctly predicting the well known curvature effect. We conclude that the VdW correction is a very effective method for implementing DFT calculations, allowing a reliable description of both short-range chemical bonding and long-range dispersive interactions. The method will find powerful applications in areas of SWCNT research where empirical potential functions either have not been developed, or do not capture the necessary range of both dispersion and bonding interactions.

Confirmation of the assignment of vibrations of goethite: An ATR and IES study of goethite structure

Transmission electron microscopy (TEM), field emission scanning electron microscopy (FE-SEM/EDS) and X-ray diffraction (XRD) were used to characterize the morphology of synthetic goethite. The behavior of the hydroxyl/water molecular units of goethite and its thermally treated products were characterized using Fourier transform-infrared emission spectroscopy (FT-IES) and attenuated total reflectance–Fourier transform infrared (ATR–FTIR) spectroscopy. The results showed that all the expected vibrational bands between 4000 and 650 cm−1 including the resolved bands (3800–2200 cm−1) were confirmed. A band attributed to a new type of hydroxyl unit was found at 3708 cm−1 and assigned to the FeO–H stretching vibration without hydrogen bonding. This hydroxyl unit was retained up to the thermal treatment temperature of 500 °C. On the whole, seven kinds of hydroxyl units, involving three surface hydroxyls, a bulk hydroxyl, a FeO–H without hydrogen bonding, a nonstoichiometric hydroxyl and a reversed hydroxyl were observed, and three kinds of adsorbed water were found in/on goethite.

Vibrational spectroscopic study of the natural layered double hydroxide manasseite now defined as hydrotalcite-2H – Mg6Al2(OH)16[CO3]⋅4H2O

Raman and thermo-Raman spectroscopy have been applied to study the mineral formerly known as manasseite now simply renamed as hydrotalcite-2H Mg6Al2(OH)16[CO3]⋅4H2O. The mineral is a member of the homonymous hydrotalcite supergroup. Hydrogen bond distances calculated using a Libowitzky-type empirical function varied between 2.61 and 3.00 Å. Stronger hydrogen bonds were formed by water units as compared to the hydroxyl units. Raman spectroscopy enabled the identification of bands attributed to the hydroxyl units. Two Raman bands at 1059 and 1064 cm-1 are assigned to symmetric stretching modes of the carbonate anion. Thermal treatment shifts these bands to higher wavenumbers indicating a change in the strength of the carbonate bonding.

Metal hexaborides with Sc, Ti or Mn

Comparison of well-determined single crystal data for stoichiometric, or near-stoichiometric, metal hexaborides con-firm previously identified lattice parameter trends using powder diffraction. Trends for both divalent and trivalent forms suggest that potential new forms for synthesis include Sc and Mn hexaborides. Density Functional Theory (DFT) calculations for KB6, CaB6, YB6, LaB6, boron octahedral clusters and Sc and Mn forms, show that the shapes of bonding orbitals are defined by the boron framework. Inclusion of metal into the boron framework induces a reduction in energy ranging from 1 eV to 6 eV increasing with ionic charge. For metals with d1 character, such a shift in energy brings a doubly degenerate band section along the G-M reciprocal space direction within the conduction bands tangential to the Fermi surface. ScB6 band structure and density of states calculations show directional and gap characteristics similar to those of YB6 and LaB6. These calculations for ScB6 suggest it may be possible to realize superconductivity in this compound if synthesized.

Development of modified inorganic adsorbents for radioactive iodine removal and biomolecule adsorption

Development and application of inorganic adsorbent materials have been continuously investigated due to their variability and versatility. This Master thesis has expanded the knowledge in the field of adsorption targeting radioactive iodine waste and proteins using modified inorganic materials. Industrial treatment of radioactive waste and safety disposal of nuclear waste is a constant concern around the world with the development of radioactive materials applications. To address the current problems, laminar titanate with large surface area (143 m2 g−1) was synthesized from inorganic titanium compounds by hydrothermal reactions at 433 K. Ag2O nanocrystals of particle size ranging from 5–30 nm were anchored on the titanate lamina surface which has crystallographic similarity to that of Ag2O nanocrystals. Therefore, the deposited Ag2O nanocrystals and titanate substrate could join together at these surfaces between which there forms a coherent interface. Such coherence between the two phases reduces the overall energy by minimizing surface energy and maintains the Ag2O nanocrystals firmly on the outer surface of the titanate structure. The combined adsorbent was then applied as efficient adsorbent to remove radioactive iodine from water (one gram adsorbent can capture up to 3.4 mmol of I- anions) and the composite adsorbent can be recovered easily for safe disposal. The structure changes of the titanate lamina and the composite adsorbent were characterized via various techniques. The isotherm and kinetics of iodine adsorption, competitive adsorption and column adsorption using the adsorbent were studied to determine the iodine removal abilities of the adsorbent. It is shown that the adsorbent exhibited excellent trapping ability towards iodine in the fix-bed column despite the presence of competitive ions. Hence, Ag2O deposited titanate lamina could serve as an effective adsorbent for removing iodine from radioactive waste. Surface hydroxyl group of the inorganic materials is widely applied for modification purposes and modification of inorganic materials for biomolecule adsorption can also be achieved. Specifically, γ-Al2O3 nanofibre material is converted via calcinations from boehmite precursor which is synthesised by hydrothermal chemical reactions under directing of surfactant. These γ-Al2O3 nanofibres possess large surface area (243 m2 g-1), good stability under extreme chemical conditions, good mechanical strength and rich surface hydroxyl groups making it an ideal candidate in industrialized separation column. The fibrous morphology of the adsorbent also guarantees facile recovery from aqueous solution under both centrifuge and sedimentation approaches. By chemically bonding the dyes molecules, the charge property of γ-Al2O3 is changed in the aim of selectively capturing of lysozyme from chicken egg white solution. The highest Lysozyme adsorption amount was obtained at around 600 mg/g and its proportion is elevated from around 5% to 69% in chicken egg white solution. It was found from the adsorption test under different solution pH that electrostatic force played the key role in the good selectivity and high adsorption rate of surface modified γ-Al2O3 nanofibre adsorbents. Overall, surface modified fibrous γ-Al2O3 could be applied potentially as an efficient adsorbent for capturing of various biomolecules.

Preliminary bond-slip model for CFRP sheets bonded to steel plates

Carbon fiber reinforced polymer (CFRP) sheets have established a strong position as an effective method for innovative structural rehabilitation. However, the use of externally bonded CFRP in the repair and rehabilitation of steel structures is a relatively new technique that has the potential to improve the way structures are repaired. An important step toward understanding bond behaviour is to have an estimation of local bond stress versus slip relationship. The current study aims to establish the bond-slip model for CFRP sheets bonded to steel plate. To obtain the shear stress versus slippage relationship, a series of double strap tension type bond tests were conducted. This paper reports on the findings of the experimental studies. The strain and stress distributions measured in the specimens for two different bond lengths. The results show a preliminary bi-linear bond-slip model may be adopted for CFRP sheet bonded with steel plate.

The Role of Social and Human Capital Among Nascent Entrepreneurs

This study examines nascent entrepreneurship by comparing individuals engaged in nascent activities (n=380) with a control group (n=608), after screening a sample from the general population (n=30,427). The study then follows the developmental process of nascent entrepreneurs for 18 months. Bridging and bonding social capital, consisting of both strong and weak ties, was a robust predictor for nascent entrepreneurs, as well as for advancing through the start-up process. With regard to outcomes like first sale or showing a profit, only one aspect of social capital, viz. being a member of a business network, had a statistically significant positive effect. The study supports human capital in predicting entry into nascent entrepreneurship, but only weakly for carrying the start-up process towards successful completion.

Synthesis and spectroscopic characterization of magnesium oxalate nano-crystals

Synthesis of MgC2O4⋅2H2O nano particles was carried out by thermal double decomposition of solutions of oxalic acid dihydrate (C2H2O4⋅2H2O) and Mg(OAc)2⋅4H2O employing CATA-2R microwave reactor. Structural elucidation was carried out by employing X-ray diffraction (XRD), particle size and shape were studied by transmission electron microscopy (TEM) and nature of bonding was investigated by optical absorption and near-infrared (NIR) spectral studies. The powder resulting from this method is pure and possesses distorted rhombic octahedral structure. The synthesized nano rod is 80 nm in diameter and 549 nm in length.