Hobowen2036

Defects such as oxygen vacancy in the nanostructures have paramount importance in tuning the optical and electronic properties of a metal oxide. Here we report the growth of oxygen deficit tungsten oxide (W18O49) nanorods modified with ruthenium oxide (RuO2) using a simple and economical hydrothermal approach for energy storage application. In this work, a novel approach of hybridizing the W18O49 nanostructure with RuO2 to control the electrochemical performance for energy storage applications has been proposed. The result displays that the hybridization of the nanostructures plays an important role in yielding high specific capacitance of the electrode material. Due to the augmentation of W18O49 and RuO2 nanostructures, the galvanostatic charging and discharging (GCD) mechanism exhibited the transformation from the battery type characteristics of W18O49 into the typical pseudocapacitor feature of hybrid architect nanostructure due to defect creations. The electrochemical measurement of hybrid nanomaterial shows the doubling of specific capacitance to 1126 F/g and 1050 F/g in cyclic voltammetry (CV) and GCD, respectively, in comparison with W18O49 and RuO2 and earlier reports. The enhancement in the stability performance up to 3000 cycles of hybrid is indebted to the stable nature of W18O49 and the high conductivity of RuO2.Studying DNA hybridization equilibrium at atomistic length scales, either via molecular dynamics (MD) or through commonly used advanced sampling approaches, is notoriously difficult. In this work, we describe an order-parameter-based advanced sampling technique to calculate the free energy of hybridization, and estimate the melting temperature of DNA oligomers at atomistic resolution. The free energy landscapes are reported as a function of a native-topology-based order parameter for the Drew-Dickerson dodecamer and for a range of DNA decamer sequences of different GC content. Our estimated melting temperatures match the experimental numbers within ±15 °C. As a test of the numerical reliability of the procedures employed, it was verified that the predicted free energy surfaces and melting temperatures of the d- and l-enantiomers of the Drew-Dickerson dodecamer were indistinguishable within numerical accuracy.2-O-β-d-Glucopyranosyl l-ascorbic acid (AA-2βG) is a stable, bioavailable vitamin C (AA) derivative. We report the distribution and seasonal variation of AA-2βG in apples and its occurrence in other domesticated crops and in wild harvested Ma̅ori foods. Liquid chromatography-mass spectrometry analyses showed high AA-2βG concentrations in crab apples (Malus sylvestris) but low concentrations in domesticated apples. Leaves of crab and domesticated apple cultivars contained similar intermediate AA-2βG concentrations. Fruits and leaves of other crops were analyzed mainly Rosaceae but also Actinidiaceae and Ericaceae. Inflammation chemical AA-2βG was detected in all leaves (0.5-6.1 mg/100 g fr. wt.) but was at lower concentrations in most fruits (0.0-0.5 mg/100 g fr. wt.) except for crab apples (79.4 mg/100 g fr. wt.). Ma̅ori foods from Solanaceae, Piperaceae, Asteraceae, and a fern of Aspleniaceae also contained AA-2βG. This extensive occurrence suggests a general role in AA metabolism for AA-2βG.Thermodynamic and kinetic properties of molecular adsorption and transport in metal-organic frameworks (MOFs) are crucially important for many applications, including gas adsorption, filtration, and remediation of harmful chemicals. Using the in situ 1H nuclear magnetic resonance (NMR) isotherm technique, we measured macroscopic thermodynamic and kinetic properties such as isotherms and rates of mass transfer while simultaneously obtaining microscopic information revealed by adsorbed molecules via NMR. Upon investigating isopropyl alcohol adsorption in MOF UiO-66 by in situ NMR, we obtained separate isotherms for molecules adsorbed at distinct environments exhibiting distinct NMR characteristics. A mechanistic view of the adsorption process is obtained by correlating such resolved isotherms with the cage structure effect on the nucleus-independent chemical shift, molecular dynamics such as the crowding effect at high loading levels, and the loading level dependence of the mass transfer rate as measured by NMR and elucidated by classical Monte Carlo simulations.The ligand-centered hydrogen-atom-transfer (HAT) reactivity was examined for a family of group 10 metal complexes containing a tridentate pincer ligand derived from bis(2-mercapto-p-tolyl)amine, [SNS]H3. Six new metal complexes of palladium and platinum were synthesized with the [SNS] ligand platform in different redox and protonation states to complete the group 10 series previously reported with nickel. The HAT reactivity was examined for this family of nickel, palladium, and platinum complexes to determine the impact of a metal ion on the ligand-centered reactivity. Thermodynamic measurements revealed that N-H bond dissociation free energies increased by approximately 10 kcal mol-1 along the series Ni less then Pd less then Pt driven by changes to both the redox potential and pKa of the ligand. Kinetic analyses for all three metal complexes suggest that the barrier to the HAT reactivity is primarily entropic rather than enthalpic for this system.The morphology of small-molecule organic semiconducting materials can vary from single crystals via polycrystalline films with varying grain sizes to amorphous structures, depending on the process conditions. This structural variety affects the electronic properties and, thus, the performance of organic electronic devices. A nucleation-equilibration approach is investigated, whose focus is on the construction of morphologies with controlled variations in the average grain size. Its computational requirements are low because nucleation is purely based on geometrical considerations, thus allowing the construction of model systems of experimentally relevant sizes. Its application is demonstrated for C60 and pentacene by generating single-component films that vary from amorphous to crystalline structures. It is further generalized to two-component films and applied to C60 pentacene blends as well as dilute n-doped C60 structures. When combined with electronic structure calculations in the future, the nucleation-equilibration approach can offer insights into the impact of polycrystallinity on electronic and charge-transport properties in the absence of any knowledge about the growth mechanism and for a broad set of systems.