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.     

Understanding and Application of Learning Theory in UK-based Equestrians

Learning in equines occurs through a predictable chain of stimulus–response–consequence processing. Whether the behavior persists will depend on the nature and timing of the consequence, whether it punishes or reinforces the response behavior. Knowledge and application of learning theory in UK-based equestrians was assessed by an online survey which probed three aspects of knowledge and understanding. Fifty-eight UK individuals (91% female) took part in the study and had an average of 12.4 years’ equestrian experience. Almost one-third (31%) described themselves as professional equestrians. A questionnaire was used to assess participants’ ability to identify and describe terminology associated with learning theory; self-report on their own knowledge and training methodology; and to express how they would respond in different training situations. Human-focused educational strategies were tested to assess their effectiveness and suitability for increasing understanding of learning theory. Professional equestrians expressed higher levels of subjective knowledge than amateurs (t₍₂₇₎ = –2.752, p = 0.018), with a moderate positive correlation between subjective knowledge and observer-scored knowledge (r = 0.443, p < 0.001). Professionals scored higher than amateurs on all questions asked, however a deficit of knowledge was observed across the board; in particular, in defining positive punishment (professional 38.8%, amateur 12.5% successful) and negative reinforcement (professional 33%, amateur 12.5% successful). Application of both an educational video and a leaflet increased respondents’ ability to correctly define terminology (Video t₍₈₎ = –4.07, p = 0.004: Leaflet t₍₁₂₎ = –5.02, p < 0.001). Improving understanding and application of learning theory in amateurs and professionals alike has the potential to improve equine welfare and training outcomes for both leisure and performance horses through reducing wastage attributed to behavioral problems or poor training.     

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.     

Temporal changes of mechanical signals and extracellular composition in human intervertebral disc during degenerative progression

In this study, a three-dimensional finite element model was used to investigate the changes in tissue composition and mechanical signals within human lumbar intervertebral disc during the degenerative progression. This model was developed based on the cell-activity coupled mechano-electrochemical mixture theory. The disc degeneration was simulated by lowering nutrition levels at disc boundaries, and the temporal and spatial distributions of the fixed charge density, water content, fluid pressure, Von Mises stress, and disc deformation were analyzed. Results showed that fixed charge density, fluid pressure, and water content decreased significantly in the nucleus pulposus (NP) and the inner to middle annulus fibrosus (AF) regions of the degenerative disc. It was found that, with degenerative progression, the Von Mises stress (relative to that at healthy state) increased within the disc, with a larger increase in the outer AF region. Both the disc volume and height decreased with the degenerative progression. The predicted results of fluid pressure change in the NP were consistent with experimental findings in the literature. The knowledge of the variations of temporal and spatial distributions of composition and mechanical signals within the human IVDs provide a better understanding of the progression of disc degeneration.     

Planktonic indices in the evaluation of the ecological status and the trophic state of the longest lake in Poland

Due to the intensive mixing polymictic lakes should be homogenous. However, morphometric diversity and high water dynamics contribute to the differentiation of many parameters in various areas of the lakes. This study analyzes both phytoplankton and zooplankton to assess differences in water quality along the north–south axis of the longest lake in Poland. New phytoplankton indicators were applied for determining the lake's ecological status: the Q index based on functional groups and the PMPL (Phytoplankton Metric for Polish Lakes) index based on phytoplankton biomass. TSI_ROT index (Rotifer Trophic State Index), which comprises the percentage of species indicating a high trophic state in the indicatory group and the percentage of bacteriovorus in the Rotifera population, was used for zooplankton analysis.TP content was different at different sites – we observed its gradual increase from the south to the north. Spatial variation of phosphorus did not considerably affect plankton diversity. The phytoplankton was dominated by Oscillatoriales, typical of shallow, well-mixed eutrophic lakes. The ecological status of the lake based on the EQR (Ecological Quality Ratio) was poor or moderate. The zooplankton was dominated by rotifers (at almost all sites), which indicates a eutrophic state of the lake. The values of phytoplankton indices at the studied sites did not differ considerably; the differences resulted more from local conditions such as the contaminant inflow and the macrophyte development than water dynamics.We have demonstrated that in the lake dominated by filamentous Cyanobacteria the ecological status should be determined according to the PMPL index or other indices dependent on the dominant Cyanobacteria species. Since the Q index does not include the functional group S1, the results can lead to the false conclusion that water quality improves with an increased amount of phytoplankton. The high abundance of Cyanobacteria in the lake may have contributed to the poor growth of rotifers.     

Contemporary parasite stress curvilinearly correlates with outgroup trust: Cross-country evidence from 2005 to 2014

General trust is trust extended to people from outside one's immediate social network. Two studies have tested a parasite stress explanation of general trust using cross-cultural data, showing a linear negative correlation between parasite stress and trust in “most people.” However, recent studies suggest that 1) trust in most people as a measure of general trust confounds ingroup trust and outgroup trust in cross-cultural surveys and 2) parasite stress can curvilinearly correlate with variables of ingroup embeddedness and outgroup avoidance. Using data from the World Value Survey (WVS) Waves 5 and 6 (N?=?117,370 from 80 countries and geopolitical regions), we found no evidence that parasite stress—measured either as contemporary non-sexually-transmitted-disease (non-STD) stress or as historical pathogen prevalence—curvilinearly correlated with ingroup trust. However, parasite stress significantly curvilinearly correlated with outgroup trust, and the two-line test confirmed that the correlation was U-shaped. This research extends previous work on parasite stress and trust, informs the recent debate on whether parasite stress relates to outgroup avoidance, and suggests directions for developing the parasite stress theory of values and sociality.     

The use of ecological integrity indicators within the natural capital index framework: The ecological and economic value of the remnant natural capital of México

In this paper, the ecological integrity hierarchy framework (EIHF) and the natural capital index framework (NCI) are integrated as decision-making tools for evaluating the natural capital of Mexico. Two hierarchy-levels of ecological integrity indicators are used to estimate the quality and quantity of the natural capital, the amount of ecological degradation and ecological sustainability. After human transformation, the extent still considered as “natural” in the country is ∼67%; while the amount of human transformed areas is ∼33%, which gives a total estimate of NCI = 0.334; i.e., only ∼33.4% of the national capital remains available, while ∼33% is ecologically degraded. Furthermore, the critical natural capital; i.e., the legacy for future generations that remains in the country is only ∼12%. The total estimated value of the current natural capital in Mexico is ∼$457.1 billion/yr, which is ∼435 times greater than the national GDP ($1.051 billion in 2010). The cost of maintaining the degradation of the natural capital is ∼$144.6 billion/yr (∼138 times greater than national GDP in 2010). The potential value of the natural capital after restoration would be ∼$602 billion/yr. Valuing the natural capital can be helpful for strategic environmental evaluations and useful for spatial decision support systems that evaluate natural capital as a decision-making tool.     

The evolution of strategic male mating effort in an information transfer framework

Sperm competition theory predicts that males should use cues indicating the risk and intensity of sperm competition to tailor their sperm investment accordingly. Rival males are an important source of social information regarding sperm competition risk. However, revealing such information may not be in the rival males' interest. Here, we use a theoretical approach based on informed and uninformed games to investigate when information transfer about sperm competition risk to competitors is beneficial for a male, and when it is not. The results show that signalling to potential future mates that a female has already mated is beneficial when the signalling male has a sperm competition disadvantage, whereas it is unfavourable when the signaller has an advantage. The reason for this counterintuitive result is that the rival males' optimal response is to reduce sperm investment when the signaller has a disadvantage and, conversely, to increase investment when the signaller has an advantage. Furthermore, we analysed scenarios where males use alternative reproductive tactics. In this situation, signalling the awareness of sperm competition risk rarely pays; instead, it is beneficial to maintain an information advantage. Thus, it may be beneficial for bourgeois males to accept cuckoldry instead of revealing their sperm competition awareness to reproductive parasites. These results provide new insight into the evolution of communication between rivals in the context of sperm competition.     

Tree-rings,a key ecological indicator of environment and climate change

Due to wide spatial distribution, high annual resolution, calendar-exact dating, and high climate sensitivity, tree-rings play an important role in reconstructing past environment and climate change over the past millennium at regional, hemispheric or even global scales, so tree-rings can help us to better understand climate behaviour and its mechanisms in the past and then predict variation trends for the future. In this paper, we will review latest advances in tree-ring-based climate reconstructions in China and their applications in modelling past local/regional climate change, capturing historical climatic extreme events, as well as analyzing their link to large-scale climate patterns.