Computational study on the structural and optoelectronic properties of a carbazole-benzothiadiazole based conjugated oligomer with various alkyl side-chain lengths

The effect of the alkyl side-chain length on the structural and optoelectronic properties of poly[N-9′-heptadecanyl-27-carbazole-alt-55-(4′,7′-di-2-thienyl-2′,1′,3′-benzothiadiazole)] (PCDTBT) conjugated oligomers have been studied by density functional theory (DFT) and time-dependent density functional theory (TD-DFT). The study was carried out by varying the length of alkyl side-chain attached to the nitrogen atom of the carbazole unit of the PCDTBT oligomers. The structural properties of the optimised oligomers were then studied by determining the bond-length alternation and dihedral angles (Φ) for various side-chain lengths. Total energy calculations for the determination of HOMO energy (E_HOMO), LUMO energy (E_LUMO), and fundamental energy gap (E_Gap) were performed using DFT at the B3LYP/6-31G(d), while the first singlet excitation energies (E_Opt) were calculated by TD-DFT also at the same level of theory. It was observed that there are no significant structural changes occurring as the alkyl chain lengths are varied. For the electronic properties, very small differences (i.e. ~0.01 eV) were observed for E_Gap and E_Opt while the exciton binding energies (E_B) were virtually the same. The results suggest that using shorter alkyl side-chains do not significantly affect the structural and optoelectronic properties of the carbazole-benzothiadiazole based polymer. The observations can aid future computational design studies of analogous systems by reducing large structures thus decreasing computational costs.     

Recommended gas transport properties of argon at low density using ab initio potential

The most important transport properties of argon have been calculated using classical kinetic theory expressions in conjunction with high-quality ab initio potential energy values computed by Patkowski and Szalewicz. Dilute gas transport properties have been calculated for the viscosity, thermal conductivity, self-diffusion coefficient and thermal diffusion factor from 83 to 10,000 K. Comparisons between experimental transport property data and values presently calculated indicate that the present theoretical predictions may be employed as recommended values for this set of transport properties over a wide temperature range.     

Compressive and tensile mechanical properties of the porcine nasal septum

The expanding nasal septal cartilage is believed to create a force that powers midfacial growth. In addition, the nasal septum is postulated to act as a mechanical strut that prevents the structural collapse of the face under masticatory loads. Both roles imply that the septum is subject to complex biomechanical loads during growth and mastication. The purpose of this study was to measure the mechanical properties of the nasal septum to determine (1) whether the cartilage is mechanically capable of playing an active role in midfacial growth and in maintaining facial structural integrity and (2) if regional variation in mechanical properties is present that could support any of the postulated loading regimens. Porcine septal samples were loaded along the horizontal or vertical axes in compression and tension, using different loading rates that approximate the in vivo situation. Samples were loaded in random order to predefined strain points (2–10%) and strain was held for 30 or 120 seconds while relaxation stress was measured. Subsequently, samples were loaded until failure. Stiffness, relaxation stress and ultimate stress and strain were recorded. Results showed that the septum was stiffer, stronger and displayed a greater drop in relaxation stress in compression compared to tension. Under compression, the septum displayed non-linear behavior with greater stiffness and stress relaxation under faster loading rates and higher strain levels. Under tension, stiffness was not affected by strain level. Although regional variation was present, it did not strongly support any of the suggested loading patterns. Overall, results suggest that the septum might be mechanically capable of playing an active role in midfacial growth as evidenced by increased compressive residual stress with decreased loading rates. However, the low stiffness of the septum compared to surrounding bone does not support a strut role. The relatively low stiffness combined with high stress relaxation under fast loading rates suggests that the nasal septum is a stress dampener, helping to absorb and dissipate loads generated during mastication.     

Synthesis,antiproliferative and antibacterial activity of new amides of salinomycin

A series of 11 novel amides of salinomycin were synthesized for the first time. All the obtained compounds were found to show potent antiproliferative activity against human cancer cell lines including the drug-resistant cancer cells. Four new salinomycin derivatives revealed good antibacterial activity against clinical isolates of methicillin-resistant Staphylococcus epidermidis (MRSE).     

Honey: Single food stuff comprises many drugs

Honey is a natural food item produced by honey bees. Ancient civilizations considered honey as a God gifted prestigious product. Therefore, a huge literature is available regarding honey importance in almost all religions. Physically, honey is a viscous and jelly material having no specific color. Chemically, honey is a complex blend of many organic and inorganic compounds such as sugars, proteins, organic acids, pigments, minerals, and many other elements. Honey use as a therapeutic agent is as old as human civilization itself. Prior to the appearance of present day drugs, honey was conventionally used for treating many diseases. At this instant, the modern research has proven the medicinal importance of honey. It has broad spectrum anti-biotic, anti-viral and anti-fungal activities. Honey prevents and kills microbes through different mechanism such as elevated pH and enzyme activities. Till now, no synthetic compound that works as anti-bacterial, anti-viral and anti-fungal drugs has been reported in honey yet it works against bacteria, viruses and fungi while no anti-protozoal activity has been reported. Potent anti-oxidant, anti-inflammatory and anti-cancerous activities of honey have been reported. Honey is not only significant as anti-inflammatory drug that relieve inflammation but also protect liver by degenerative effects of synthetic anti-inflammatory drugs. This article reviews physico-chemical properties, traditional use of honey as medicine and mechanism of action of honey in the light of modern scientific medicinal knowledge.     

Spatial metrics for detecting ecosystem degradation in the ridge-slough patterned landscape

Indicators of landscape condition should be selected based on their sensitivity to environmental changes and their capacity to provide early warning detection of those changes. We assessed the performance of a suite of spatial-pattern metrics selected to quantify the condition of the ridge-slough landscape in the Everglades (South Florida, USA). Spatial pattern metrics (n = 14) that describe landscape composition, geometry and hydrologic connectivity were enumerated from vegetation maps of twenty-five 2 × 2 km primary sampling units (PSUs) that span a gradient of hydrologic and ecological condition across the greater Everglades ecosystem. Metrics were assessed in comparison with field measurements from each PSU of landscape condition obtained from regional surveys of soil elevation, which have previously been shown to capture dramatic differences between conserved and degraded locations. Elevation-based measures of landscape condition included soil elevation bi-modality (BI_SE), a binary measure of landscape condition, and also the standard deviation of soil elevation (SD_SE), a continuous measure of condition. Metric performance was assessed based on the strength (sensitivity) and shape (leading vs. lagging) of the relationship between spatial pattern metrics and these elevation-based measures. We observed significant logistic regression slopes with BI_SE for only 4 metrics (slough width, ridge density, directional connectivity index – DCI, and least flow cost – LFC). More significant relationships (n = 8 metrics) were observed with SD_SE, with the strongest associations for slough density, mean ridge width, and the average length of straight flow, as well as for a suite of hydrologic connectivity metrics (DCI, LFC and landscape discharge competence – LDC). Leading vs. lagging performance, inferred from the curvature of the association obtained from the exponent of fitted power functions, suggest that only DCI was a leading metric of the loss of soil elevation variation; most metrics were indeterminate, though some were clearly lagging. Our findings support the contention that soil elevation changes from altered peat accretion dynamics precede changes in landscape pattern, and offer insights that will enable efficient monitoring of the ridge-slough landscape as part of the ongoing Everglades restoration effort.     

Wetland drying indirectly influences plant community and seed bank diversity through soil pH

High altitude wetlands on the Tibetan Plateau have been shrinking due to anthropogenic disturbances and global climate change. However, the few studies that have been conducted on wetlands are inconclusive about the effect of soil moisture on seed banks and potential of seed banks in wetlands with different levels of soil moisture for regeneration of dried wetlands. We investigated seed banks and plant communities along a soil moisture gradient. A structural equation model was used to analyze the direct and indirect effects of soil moisture on seed banks, as well as the relationship between plant communities and seed banks. Although soil moisture had no direct effects on seed bank richness and density and indirect effects on seed banks through plant community, it had indirect effects on the seed bank through soil pH. Soil moisture also did not have direct effects on plant community richness, but it had indirect effects through soil pH. Plant community composition changed with soil moisture, but aboveground plant abundance and seed banks composition did not change. Low similarity exists between plant community and seed banks for all wetlands, and similarity decreased along the moisture gradient. The key factor determining plant community diversity was soil pH, while seed bank diversity was mainly affected by soil pH and plant community diversity with wetland drying. Although potential for regenerating the plant community from the seed bank decreased with an increase in soil moisture, drained wetlands still have enough residual seeds for successful restoration of species-rich alpine meadows.     

The effects of chemical pollution on the bioturbation potential of estuarine intertidal mudflats

Bioturbation by benthic infauna has important implications for the fate of contaminants as well as for changes to the sediment structure, chemistry and transport characteristics. There is an extensive literature dealing with the influence of sedimentary variables on the structure and function of infaunal marine and estuarine organisms but less is known of the converse, the influence of biota on sedimentary structure. Although some work has been carried out regarding spatial and temporal patterns of bioturbation, little attention has been given to the effects of pollution. The paper gives a framework of animal sediment relationships in an intertidal environment and discusses the general role of macrofauna in structuring and modifying sedimentary features. A brief outline of the various techniques used for quantifying the degree of bioturbation is given and some of these techniques have then been used to demonstrate the effect of a petrochemical discharge on the bioturbation potential of intertidal communities in the Humber estuary, eastern England. These studies indicate an increase in bioturbation with increasing distance from the source of pollution, not only because of differences in abundance, animal size and depth of activity but also because of the difference in species composition between the communities. As a means of interpreting the responses, the species present have been broadly classified in terms of their feeding strategy and sediment modification potential. The paper concludes by discussing the potential impact, in terms of effect on sediment transport, of selectively removing the different guilds (by pollution). Received: 8 February 1999 / Received in revised form: 10 May 1999 / Accepted: 14 May 1999     

Some comments on ‘Urease activity and its Michaelis constant for soil systems’, by Viraj Beriet al.

Summary Recently Beri, Goswami and Brar made a very valuable contribution to our knowledge of soil urease activity. Unfortunately some errors crept into their experimental approach and the mathematical treatment of the experimental data. Rectification leads in some points to conclusions different from those of the authors.Viraj Beri, K. P. Goswami and S. S. Brar, Plant and Soil49, 105–115 (1978).