Formation energies of low-indexed surfaces of tin dioxide terminated by nonmetals

The surface formation energies of four low-indexed surfaces, including (001), (100), (110) and (011), of tin dioxide (SnO2) terminated by nonmetals (H, N, O, F, Cl, Br, and I) have been studied with the frameworks of density functional theory. A strong dependence of relative surface stabilities on surface atoms has been presented based on the calculations. Several instructions, in particular the selection of specific precursors and morphology controlling agents, have been further illustrated as a guideline for experimentalists.

Bond dissociation energies of organic molecules

In this Account we have compiled a list of reliable bond energies that are based on a set of critically evaluated experiments. A brief description of the three most important experimental techniques for measuring bond energies is provided. We demonstrate how these experimental data can be applied to yield the heats of formation of organic radicals and the bond enthalpies of more than 100 representative organic molecules.

Correlations and volatility spillovers across commodity and stock markets: Linking energies, food, and gold

This paper employs a VAR-GARCH model to investigate the return links and volatility transmission between the S&P 500 and commodity price indices for energy, food, gold and beverages over the turbulent period from 2000 to 2011. Understanding the price behavior of commodity prices and the volatility transmission mechanism between these markets and the stock exchanges are crucial for each participant, including governments, traders, portfolio managers, consumers, and producers. For return and volatility spillover, the results show significant transmission among the S&P 500 and commodity markets. The past shocks and volatility of the S&P 500 strongly influenced the oil and gold markets. This study finds that the highest conditional correlations are between the S&P 500 and gold index and the S&P 500 and WTI index. We also analyze the optimal weights and hedge ratios for commodities/S&P 500 portfolio holdings using the estimates for each index. Overall, our findings illustrate several important implications for portfolio hedgers for making optimal portfolio allocations, engaging in risk management and forecasting future volatility in equity and commodity markets. © 2013 Elsevier B.V.

Gibbs energies of formation of rare earth oxysulfides

The standard Gibbs energy change accompanying the conversion of rare earth oxides to oxysulfides by reaction of rare earth oxides with diatomic sulfur gas has been measured in the temperature range 870 to 1300 K using the solid state cell: Pt/Cu+Cu2S/R2O2S+R2O3‖(CaO)ZrO2‖Ni+NiO, Pt where R=La, Nd, Sm, Gd, Tb, and Dy. The partial pressure of diatomic sulfur over a mixture of rare earth oxide (R2O3) and oxysulfide (R2O2S) is fixed by the dissociation of Cu2S to Cu in a closed system. The buffer mixture of Cu+Cu2S is physically separated from the rare earth oxide and oxysulfide to avoid complications arising from interaction between them. The corresponding equilibrium oxygen partial pressure is measured with an oxide solid electrolyte cell. Gibbs energy change for the conversion of oxide to the corresponding oxysulfide increases monotonically with atomic number of the rare earth element. Second law enthalpy of formation also shows a similar trend. Based on this empirical trend Gibbs energies of formation of oxysulfides of Pr, Eu, Ho, and Er are estimated as a function of temperature.

Charge-resonance energies in dimer cations of aromatics

t is shown that the charge-resonance contribution to binding of the radical dimer cations of aromatic hydrocarbon decreases as the size of the hydrocarbon molecule increases.

Cultural safety and diversity: Refocusing our energies in mental health nursing practice, education and research

INTRODUCTION AND BACKGROUND: This presentation draws on a body of work assessing cultural safety's potential to generate change in mental health nursing research (Cox and Simpson 2015), in education and in clinical practice (Cox and Taua 2013, 2016; Happell, Cowin, Roper, Lakeman & Cox 2013). It presents evidence to suggest that cultural safety could resolve the conceptual confusion surrounding culture and diversity in nursing curricular, in clinical and in research practice. The history and nature of mental health work recommend cultural safety to focus attention on diversity, power imbalance, racism, cultural dominance, and structural inequality, identified as barriers and tensions in clinical practice and in service user participation. Cultural safety gives mental health nursing a well theorized and articulated model, which is evolving to improve practice into the future. DESCRIPTION: This work involved an immersion in the literature on cultural safety and the Service User Research movement. It draws on 5 months' work with a service users' research group in the UK and reflections on 9 years of cultural safety teaching. POLICY/PRACTICE CHANGE: This work provokes a crucial change of emphasis from locating the source of issues in the diversity of people to locating it in how society responds to diversity: a change from individualistic to systemic concerns. IMPLICATIONS FOR MENTAL HEALTH NURSING: Cultural safety in clinical practice, education, and research is specifically concerned with awareness of the impact of systemic workplace cultures and with staff cultural self-awareness to bring about cultural change and person-centred care of individuals' unique needs and aspirations within their life context.

Exploring the interaction energies for the binding of hydroxydiphenyl ethers to enoyl-acyl carrier protein reductases

It is now well established that the potent anti-microbial compound, triclosan, interrupts the type II fatty acid synthesis by inhibiting the enzyme enoyl-ACP reductase in a number of organisms. Existence of a high degree of similarity between the recently discovered enoyl-ACP reductase from R falciparum and B. napus enzyme permitted building of a satisfactory model for the former enzyme that explained some of the key aspects of the enzyme such as its specificity for binding to the cofactor and the inhibitor. We now report the interaction energies between triclosan and other hydroxydiphenyl ethers with the enzymes from B. napus, E. coli and R falciparum. Examination of the triclosan-enzyme interactions revealed that subtle differences exist in the ligand binding sites of the enzymes from different sources i.e., B. napus, E. coli and P falciparum. A comparison of their binding propensities thus determined should aid in the design of effective inhibitors for the respective enzymes.

On the stacking fault energies of some close-packed hexagonal metals

It is now realised (1,2,3) that a knowledge of stacking fault energy is fundamental for an understanding of the mechanical behaviour of metals. There are several processes in which the imperfect dislocations have to recombine locally to form an unextended dislocation . For intersection of two dislocations it is, for example, necessary to form 'constrictions'. Cross slip of extended dislocations also involves constriction. The onset of stage llI work hardening in a crystal with close-packed structure is attributed to cross slip and hence is controlled by the stacking fault energy (SPE). Methods of estimation of SFE are based on either the direct observation of stacking faults in an electron microscope or their effects on the deformation processes.

Evaluation of solute-solvent interactions from solvent blue-shifts of n → π* transitions of C=O, C=S, NO2 and N=N groups: hydrogen bond energies of various donor-acceptor systems

Effects of non-polar, polar and proton-donating solvents on the n → π* transitions of C=O, C=S, NO2 and N=N groups have been investigated. The shifts of the absorption maxima in non-polar and polar solvents have been related to the electrostatic interactions between solute and solvent molecules, by employing the theory of McRAE. In solvents which can donate protons the solvent shifts are mainly determined by solute-solvent hydrogen bonding. Isobestic points have been found in the n → π* bonds of ethylenetrithio-carbonate in heptane-alcohol and heptane-chloroform solvent systems, indicating the existence of equilibria between the hydrogen bonded and the free species of the solute. Among the different proton-donating solvents studied water produces the largest blue-shifts. The blue-shifts in alcohols decrease in the order 2,2,2-trifluoroethanol, methanol, ethanol, isopropanol and t-butanol, the blue-shift in trifluoroethanol being nearly equal to that in water. This trend is exactly opposite to that for the self-association of alcohols. It is suggested that electron-withdrawing groups not merely decrease the extent of self-association of alcohols, but also increase the ability to donate hydrogen bonds. The approximate hydrogen-bond energies for several donor-acceptor systems have been estimated. In a series of aliphatio ketones and nitro compounds studied, the blue-shifts and consequently the hydrogen bond energies decrease with the decrease in the electron-withdrawing power of the alkyl groups. It is felt that electron-withdrawing groups render the chromophores better proton acceptors, and the alcohols better donors. A linear relationship between n → π* transition frequency and the infrared frequency of ethylenetrithiocarbonate has been found. It is concluded that stabilization of the electronic ground states of solute molecules by electrostatic and/or hydrogen-bond interactions determines the solvent shifts.

Clustering and solute-vacancy binding energies in Al-4.4% Zn alloy with 0.01% ternary additions

Isochronal and isothermal ageing experiments have been carried out to determine the influence of 0.01 at. % addition of a second solute on the clustering rate in the quenched Al-4,4 a/o Zn alloy. The influence of quenching and ageing temperatures has been interpreted to obtain the apparent vacancy formation and vacancy migration energies in the various ternary alloys. Using a vacancy-aided clustering model the following values of binding free energy have been evaluated: Ce-0.18; Dy-0.24; Fe-0.18; Li-0.25; Mn-0.27; Nb-0.18; Pt-0.23; Sb-0.21; Si-0.30; Y-0.25; and Yb-0.23 (± 0.02 eV). These binding energy values refer to that between a solute atom and a single vacancy. The values of vacancy migration energy (c. 0.4 eV) and the experimental activation energy for solute diffusion (c. 1.1 eV) are unaffected by the presence of the ternary atoms in the Al-Zn alloy.

Shell-model calculation of defect energies in alkali halides employing crystal-independent interionic potential parameters

Shell model calculation of defect energies in alkali halides have been carried out using the ion-dependent, crystal-independent potential parameters of Sangster and Atwood (1978). Results indicate that appreciable differences exist between barrier heights for migration of cations and anions. While barrier heights for cations are generally lower than for anions in alkali halides of NaCl structure, the opposite is true in alkali halides of CsCl structure.