Predicting solvent effects on the structure of porous organic molecules

A computational approach for the prediction of the open, metastable, conformations of porous organic molecules in the presence of solvent is developed.

Multiple source quantum well model of porous silicon light emission

Based on photoluminescence, Fourier transform infrared spectroscopy, and atomic force microscopy results, a new light emitting model for porous silicon (multiple source quantum well model) is proposed.

Three-dimensional porous carbon nanofiber networks decorated with cobalt-based nanoparticles: A robust electrocatalyst for efficient water oxidation

Electrochemical water splitting used for generating hydrogen has attracted increasingly attention due to energy and environmental issues. It is a major challenge to design an efficient, robust and inexpensive electrocatalyst to achieve preferable catalytic performance. Herein, a novel three-dimensional (3D) electrocatalyst was prepared by decorating nanostructured biological material-derived carbon nanofibers with in situ generated cobalt-based nanospheres (denoted as CNF@Co) through a facile approach. The interconnected porous 3D networks of the resulting CNF@Co catalyst provide abundant channels and interfaces, which remarkably favor both mass transfer and oxygen evolution. The as-prepared CNF@Co shows excellent electrocatalytic activity towards the oxygen evolution reactions with an onset potential of about 0.445 V vs. Ag/AgCl. It only needs a low overpotential of 314 mV to achieve a current density of 10 mA/cm² in 1.0 M KOH. Furthermore, the CNF@Co catalyst exhibits excellent stability towards water oxidation, even outperforming commercial IrO<inf>2</inf> and RuO<inf>2</inf> catalysts.

Selective Hydrogenation of Halogenated Arenes using porous Manganese Oxide (OMS-2) and Platinum supported OMS-2 Catalysts

Porous manganese oxide (OMS-2) and platinum supported on OMS-2 catalysts have been shown to facilitate the hydrogenation of the nitro group on chloronitrobenzene to give chloroaniline with no dehalogenation. Complete conversion was obtained within 2 h at 25 [degree]C and, although the rate of reaction increased with increasing temperature up to 100 [degree]C, the selectivity to chloroaniline remained at 99.0%. Use of Pd/OMS-2 or Pt/Al2O3 resulted in significant dechlorination even at 25 [degree]C and 2 bar hydrogen pressure giving selectivity to chloroaniline of 34.5% and 77.8%, respectively, at complete conversion. This demonstrates the potential of using platinum group metal free catalysts for the selective hydrogenation of halogenated aromatics. Two pathways were observed for the analogous nitrobenzene hydrogenation depending on the catalyst used. The hydrogenation of nitrobenzene was found to follow a direct pathway to aniline and nitrosobenzene over Pd/OMS-2 in contrast to the OMS and Pt/OMS-2 catalysts which resulted in formation of nitrosobenzene, azoxybenzene and azobenzene/hydrazobenzene intermediates before complete conversion to aniline. These results indicate that for the Pt/OMS-2 the hydrogenation proceeds predominantly over the support with the metal acting to dissociate the hydrogen. In the case of the Pd/OMS-2 both the hydrogenation and the hydrogen adsorption occur on the metal sites.

Porous organic cages for sulfur hexafluoride separation

A series of porous organic cages is examined for the selective adsorption of sulphur hexafluoride (SF6) over nitrogen. Despite lacking any metal sites, a porous cage, CC3, shows the highest SF6/N2 selectivity reported for any material at ambient temperature and pressure, which translates to real separations in a gas breakthrough column. The SF6 uptake of these materials is considerably higher than would be expected from the static pore structures. The location of SF6 within these materials is elucidated by x-ray crystallography, and it is shown that cooperative diffusion and structural rearrangements in these molecular crystals can rationalize their superior SF6/N2 selectivity.

Search filters: mapping the literature using a novel form of content analysis.

Background: Search filters are combinations of words and phrases designed to retrieve an optimal set of records on a particular topic (subject filters) or study design (methodological filters). Information specialists are increasingly turning to reusable filters to focus their searches. However, the extent of the academic literature on search filters is unknown. We provide a broad overview to the academic literature on search filters.
Objectives: To map the academic literature on search filters from 2004 to 2015 using a novel form of content analysis.
Methods: We conducted a comprehensive search for literature between 2004 and 2015 across eight databases using a subjectively derived search strategy. We identified key words from titles, grouped them into categories, and examined their frequency and co-occurrences.
Results: The majority of records were housed in Embase (n = 178) and MEDLINE (n = 154). Over the last decade, both databases appeared to exhibit a bimodal distribution with the number of publications on search filters rising until 2006, before dipping in 2007, and steadily increasing until 2012. Few articles appeared in social science databases over the same time frame (e.g. Social Services Abstracts, n = 3).
Unsurprisingly, the term ‘search’ appeared in most titles, and quite often, was used as a noun adjunct for the word 'filter' and ‘strategy’. Across the papers, the purpose of searches as a means of 'identifying' information and gathering ‘evidence’ from 'databases' emerged quite strongly. Other terms relating to the methodological assessment of search filters, such as precision and validation, also appeared albeit less frequently.
Conclusions: Our findings show surprising commonality across the papers with regard to the literature on search filters. Much of the literature seems to be focused on developing search filters to identify and retrieve information, as opposed to testing or validating such filters. Furthermore, the literature is mostly housed in health-related databases, namely MEDLINE, CINAHL, and Embase, implying that it is medically driven. Relatively few papers focus on the use of search filters in the social sciences.

Effects of Poly (ε-caprolactone) Coating on the Properties of Three-Dimensional Printed Porous Structures

Powder-based inkjet three-dimensional printing (3DP) to fabricate pre-designed 3D structures has drawn increasing attention. However there are intrinsic limitations associated with 3DP technology due to the weak bonding within the printed structure, which significantly compromises its mechanical integrity. In this study, calcium sulphate ceramic structures demonstrating a porous architecture were manufactured using 3DP technology and subsequently post-processed with a poly (ε-caprolactone) (PCL) coating. PCL concentration, immersion time, and number of coating layers were the principal parameters investigated and improvement in compressive properties was the measure of success. Interparticle spacing within the 3DP structures were successfully filled with PCL material. Consequently the compressive properties, wettability, morphology, and in vitro resorption behaviour of 3DP components were significantly augmented. The average compressive strength, Young’s modulus, and toughness increased 217%, 250%, and 315%, following PCL coating. Addition of a PCL surface coating provided long-term structural support to the host ceramic material, extending the resorption period from less than 7 days to a minimum of 56 days. This study has demonstrated that application of a PCL coating onto a ceramic 3DP structure was a highly effective approach to addressing some of the limitations of 3DP manufacturing and allows this advanced technology to be potentially used in a wider range of applications.