We propose new isoreticular metal-organic framework (IRMOF) materials to increase the hydrogen storage capacity at room temperature. Based on the potential-energy surface of hydrogen molecules on IRMOF linkers and the interaction energy between hydrogen molecules, we estimate the saturation value of hydrogen sorption capacity at room temperature. We discuss design criteria and propose new IRMOF...

Metals, such as copper and silver, can be extremely toxic to bacteria at exceptionally low concentrations. Because of this biocidal activity, metals have been widely used as antimicrobial agents in a multitude of applications related with agriculture, healthcare, and the industry in general. Unlike other antimicrobial agents, metals are stable under conditions currently found in the industry al...

To include electron-electron correlation effects in the nanosystem we are proposing a combined density-functional-theorydynamical-mean-field-theory (DFT + DMFT) approach, which we have recently shown to be suitable for including correlation effects in small (2-5 atoms) Fe and FePt clusters [1]. This method has several advantages as compared to the widely used DFT + U approach, the most importan...

Zinc-based adsorbents currently in use for H2S removal from tail gas in the oil and gas industry have limited regenerability and reduced performance over multiple cycles [1,2]. Spatially well-distributed metal nanoparticles in mesoporous substrates can be effective in achieving better performance over multiple adsorption and regeneration cycles [3,4]. One of the critical aspects of understandin...

Realistic molecular models of one and two-centre catalytic active sites originating from the cleavage of a precursor material known to give rise to an active double metal cyanide catalyst are described. Via periodic density functional calculations the structure of the proposed catalytic sites are shown to be dependent on electrostatic and structural relaxation processes occurring at the surface...

We report the application of palladium nanoparticles and thin films for hydrogen sensor. Electrochemically grown palladium particles with spherical shapes deposited on Si substrate and sputter deposited Pd thin films were used to detect hydrogen at room temperature. Grain size dependence of H(2) sensing behavior has been discussed for both types of Pd films. The electrochemically grown Pd nanop...

A novel, partial life-cycle bioassay using Chironomus tentans in artificial streams was developed for evaluating the effects of metal mine effluent. The utility of this bioassay was compared to an existing beaker life-cycle bioassay under laboratory conditions. Chironomus tentans larvae were exposed to 45% (v/v) treated metal mine effluent from day 11 through hatching of the second generation. ...

AIM The aim of this study was to evaluate the effect of recasting base metal alloy on the metal-ceramic bond strength. MATERIALS AND METHODS A total of 60 test samples were prepared from new and recast nickel-chromium alloy and divided into six groups. In group A0, test samples were prepared from 100% new alloy. Groups A1, A2, A3, A4, and A5 were prepared from 50% new alloy and 50% casting re...

An oscillatory emulsification system for the production of oil in water emulsions using a commercially available low-cost woven metal microscreen (WMMS) is investigated. The system allows for independent control of both the oscillation frequencies and amplitudes such that it provides two degrees of freedom for controlling the emulsion properties. The investigations included the production of bo...