Miracle-dz/UniFAR-FTUs huggingface dataset:
Potential docking sites and positions of hydrogen in high-pressure silicates

Abstract A method based on an analysis of the Laplacian of the electron density distribution is used to locate positions of nonbonding electron-pairs and favorable docking sites for hydrogen in high-pressure silicates, including stishovite, akimotoite, wadsleyite, ringwoodite, MgSiO3, and CaSiO3 perovskite. In stishovite, model hydrogen positions (h) are located off the shared O···O edge of the octahedra with the Oh vector oriented perpendicular to [001]. In akimotoite, two model positions for hydrogen are found, one along an edge of the MgO6 octahedron with an Oh vector aligned close to [001] and the other within the face of the MgO6 octahedra, with Oh vectors oriented perpendicular to [001]. Geometric and electrostatic considerations suggest that both of these sites would require vacant Mg sites. In wadsleyite, potential sites for protonation exist for all O atoms. Hydrogen bonded to O1 resides in a cage-like site with the Oh dipole oriented parallel to [001]. Two symmetrically equivalent sites for hydrogen exist at O2 in a second cage-like structure with Oh vectors aligned approximately along [100]. The calculations also identify potential sites for hydrogen at O3 and O4, but suggest that these could only be occupied by hydrogen if vacancies exist at adjacent Mg sites. Model hydrogen positions in ringwoodite are predicted along O···O edges of the MgO6 octahedron, and, if occupied, would require vacancies at adjacent Mg sites. MgSiO3 perovskite is distinguished by having only one potential site for hydrogen. The Oh vector lies within the (110) plane and geometric and electrostatic considerations suggest that a vacancy is required at the Mg site if this site is protonated. No localized sites for hydrogen are found in CaSiO3 perovskite. We suggest that non-bonded electron pairs associated with oxide anions involved in octahedral frameworks with tilt angles of less than 180° provide more favorable docking sites for protons than those involved in wider angles. The results from the electron density calculations show very good agreement with available crystallographic and spectroscopic data and demonstrate that the strategy used in this study can be useful in locating protons in Earth materials.
Mode-2 Knowledge Production within Community-Based Sustainability Projects: Applying Textual and Thematic Analytics to Action Research Conversations

Sustainability transition projects (STPs) employ specialist knowledge and learning to lever changes for the communities with which they engage. Research into these forms of organizations often focuses on engagement practices and their relative success or failure to facilitate local transitions toward sustainability. What has attracted comparatively less attention, however, is how STPs develop their own sense of expertise in this role as a broker of Mode-2 knowledge or their own understanding about what it is that they are doing in facilitating community-scale changes. Privileging an emphasis on language-in-use research in organizational theory, this study analyzed the transcriptions of facilitated action research (AR) meetings of a case study STP by applying text mining methods in conjunction with a thematic analysis, the latter exploring insights gained across themes of governance, delivery, networks, challenges, and learning. The findings from these analyses are discussed with reference to how the case study STP staff group construes their work in the domain of sustainability and the generation and acquisition of relevant knowledge and learning in this specialized subsector of community development.
Chemical Composition and Effect of Feeding Different Levels of Sugarcane Tops with Concentrate Mixture/ Mustard Cake on Digestibility in Buffalo Calves

The present study was conducted to evaluate the nutritive value of the sugarcane tops (SCT) of the elite clones as fodder. Initially proximate analysis of the 28 varieties of the SCT for the three cuts was done and the variety no. CoJ-64 was found to have highest crude protein content. The total gas content of the different varieties varied between 31.8 to 56.2 ml, 29.25 to 55.1 ml, 28.75 to 54.5 ml for 1st (early), 2nd (mid) and 3rd (late) harvesting stage cut respectively and there was significant difference (p<0.05) between means of different cuts and varieties. Sixteen Murrah buffalo calves of similar age and body weight were divided into four groups randomly of four animals each. The group 1 was fed with 100% SCT (control) and in group 2, 3, 4, the SCT was replaced by 20%, 30%, and 40% concentrate mixture respectively. After an adaptation period of 21 days on experimental diet, the 1st digestibility trial was conducted. The DM, CP, EE, ADF, NDF, OM digestibility was higher (p<0.01) in the 3rd and 4th group as compared to the 1st group owing to the higher DCP and TDN in the 3rd and 4th group. In the 2nd trial the same animals were used and divided into four groups randomly of four animals in each group. The group 1 was fed with 100% SCT and in group 2, 3 and 4 th SCT was replaced by 20, 30, 40 % mustard cake to match the field conditions. The DM, CP, EE, ADF, NDF, OM digestibility was higher (p<0.01) in the 3rd and 4th group as compared to the 1st group owing to the higher DCP and TDN in the 3rd and 4th group. In both the trials there was no significant difference found in 1st and 2nd group of animals.
Density-tuned polyolefin phase equilibria. 2. Multicomponent solutions of alternating poly(ethylene-propylene) in subcritical and supercritical olefins. Experiment and SAFT model

A combination of a high pressure exoeriment (variable-volume optical cell) and molecular theory (statistical associating fluid theory SAFT) is used to quantify systematically the effe ts of pressure, temperature, composition and polymer and solvent size on LCST, UCST, VL and VLL transitions in binary, ternary and quaternary olefin-polyolefin systems. Supercritical ethylene is found to reduce drastically the mutual miscibility of 1-butene+poly(ethylene-alt-propylene) (PEP) and 1-hexene+PEP and hence, to increase the LCST pressures needed to maintain the ternary mixtures in a one-phase region. This ethylene antisolvent effect is modeled with SAFT
Spatial and Non-Spatial Factors Influencing Willingness to Pay (WTP) for Urban Green Spaces (UGS): A Review

With numerous ecosystem services of urban green spaces (UGS), contributing to sustainability and a better quality of life, UGS provision is perceived as a pivotal role in urban planning. However, concern arises as to what extent local governments have effectively provided good quality and adequate quantity of UGS for the public? Provisioning those UGS aspects has been given a low priority due to insufficient resources and the limited budget allocated by local governments. As such, maintenance and management effectiveness of UGS is detrimentally affected, resulting in disused, overused spaces and thus hot spots for crimes. Therefore, public monetary contribution via taxation is suggested as an alternative to ensuring the continuity and sustainability of UGS services. This review paper is vital to identify and showcase specific factors and mediators, influencing the willingness to pay (WTP) of residents/users for UGS services. Methodologically, after conducting Preferred Reporting Items for Systematic Reviews and Meta-Analyses (PRISMA) for the purpose of article screening and selection based on the two primary databases (Google Scholar and Elsevier), this paper reviewed 18 journal articles, from the year 2013 to 2020. Along with the indirect sub-factors, namely environmental behaviour/attitude and socioeconomic profiles of users, there are three main spatial and non-spatial variables (factors) identified: (i) accessibility/proximity to the nearest UGS; (ii) quantity/adequacy of UGS; and (iii) quality of UGS within a township area, influencing satisfaction and enjoyment as well as reasons and frequency of park visiting of users (mediators), which consequently affect their WTP for UGS.
Kinetics of adsorption and redox processes on iron and manganese oxides : reactions of As(III) and Se(IV) at goethite and birnessite surfaces

Selenium and arsenic are naturally-occurring, non-metallic elements with complex chemical and biological behavior in aquatic environments. In this study, rates and mechanisms of adsorption, desorption, and electron transfer reactions involving selenium and arsenic oxyanions and two naturally occurring metal oxides, goethite (α-FeOOH) and birnessite (δ-MnO_2), have been investigated. Adsorption of Se(IV), As (III) , and As(V) on goethite and of Se(IV) and As(III) on birnessite occurs within a time scale of minutes. Equilibrium is achieved within a few hours. Adsorption behavior can be described accurately with a surface complexation model. Goethite does not oxidize Se(IV) or As(III) in solution at pH 4 and above. However, redox products (Mn(II), Se(V), As(V) are observed when Se(IV) or As(III) is added to aqueous suspensions of birnessite. In the arsenite-birnessite system, the rate of As(V) appearance in solution is equal to the rate of As(III) disappearance from solution while the appearance of Mn(II) in solution is slightly slower. In the selenite-birnessite system, uptake of Se(IV) occurs in minutes. Extent of adsorption decreases with increasing pH. The appearance of measurable Se(VI) occurs slowly (time scale of days to weeks) and is a function of adsorbed selenite. This indicates that the rate of selenite oxidation by birnessite is limited by the rate of electron transfer. Rate data from both arsenic and selenium redox systems are successfully described by a reversible four-step kinetic model that accounts for adsorption of the reduced species, electron-transfer, release of the oxidized species, and release of reduced Mn(II). The data suggest that iron oxides provide an adsorptive sink for mobile Se and As oxyanions, while manganese oxides playa major role in accelerating the oxidation of Se(IV) and As (III). Results on the rates of key chemical processes affecting selenium and arsenic should be useful in understanding complex geochemical cycles and in finding solutions to problems in pollutant transport and accumulation in water-sediment systems.
Heterogeneity of Green TFP in China's Logistics Industry under Environmental Constraints

In the context of China’s supply-side structural reform and the concept of green development, we introduce the energy and environmental factors into the analytical framework of the total factor productivity (TFP) of the logistics industry and use the Global Malmquist–Luenberger index method to analyze the evolution trend and heterogeneity of green TFP in the logistics industry of 30 provinces (cities and districts) in China from 2003 to 2017. The results show that, firstly, the green TFP and traditional TFP of China’s logistics industry are both on the rise and the absence of energy and environmental factors will lead to the overestimation of TFP of the logistics industry. Whether it is green TFP or traditional TFP, the main source of its growth is technical progress. Secondly, there is obvious regional heterogeneity in green TFP of logistics industry. Under the three regional division standards, the average annual growth rate of green TFP is from high to low in the order of eastern, western, and central regions. Under the eight regional classification standards, the eastern coastal economic zone, the southern coastal zone, the northern coastal zone, the northeast region, the middle reaches of the Yellow River, the southwest region, the middle reaches of the Yangtze River, and the northwest region are in order from high to low. Thirdly, there is obvious interprovincial heterogeneity in green TFP of the logistics industry. The highest growth rate of green TFP is in Zhejiang, followed by Jiangsu and Guangdong, and the slowest growth rate is in Chongqing. The technical progress of logistics industry in most provinces contributes more to the growth of green TFP. Fourthly, the differences of green TFP in the three regions of the east, center, and west are shrinking, which may be σ convergence, but the differences among the three regions are expanding. Compared with the existing literature, this paper applies the measurement framework of green TFP to China’s logistics industry and investigates the regional and provincial heterogeneity of green TFP in logistics industry. The conclusions are significant to understand and grasp the heterogeneity of green TFP growth in China’s logistics industry under environmental constraints and how to promote the development of green logistics in China.
Actions speak louder than looks: The effects of avatar appearance and in-game actions on subsequent prosocial behavior

Several experimental studies in recent years have shown an effect of the appearance of embodied avatars in a digital environment on subsequent behaviors in unrelated context. However, such studies often focus exclusively on the appearance of avatars, and do not consider the nature of the behavior carried out in-game. This article presents an experiment exploring the combined effects of avatar appearance and in-game behavior on subsequent prosocial behavior in an unrelated task. 120 undergraduate students from a medical and health sciences course traversed a digital environment in a roleplaying game, battling opponents (“mobs”) along the way. Using a factorial design, participants embodied either a heroic or a villainous avatar, and battled good or evil mobs. Results show that mob appearance, but not avatar appearance, affected prosocial behavior in a subsequent unrelated task. Participants having battled negative-looking mobs tended to exhibit more prosocial behavior than those having battled positive-looking mobs. These results, highlighting the potential of avatar’s behavior to influence user’s subsequent behavior, are discussed in terms of self-perception, theoretical insight and research on the Proteus effect.
Observations of Phytoplankton Community Composition in the Santa Barbara Channel During the Thomas Fire

The Thomas Fire ignited on December 5, 2017 and burned nearly 300,000 acres of land in Ventura and Santa Barbara counties until January 12, 2018, making it the largest wildfire in California history at the time. During the fire, a persistent plume of ash, smoke, and soot extended up to 1,000 km offshore over the Santa Barbara Channel (SBC). The effect of this ash influx on the SBC phytoplankton community was investigated with an Imaging FlowCytobot (IFCB) onboard R/V Sally Ride during a research cruise in mid-December 2017. Over 100,000 images of phytoplankton and nonliving particles were collected and each image was manually classified, resulting in time series of phytoplankton cells and detrital particles, including ash. Comparing the Thomas Fire conditions to historical monthly sampling in the SBC in December reveals significant differences in sea surface temperature, nutrient concentration, and phytoplankton community composition (PCC) in December 2017. During the Thomas Fire, dinoflagellates dominated the phytoplankton community (comprising up to 90% of the total phytoplankton cell biovolume per sample), while diatoms and picophytoplankton typically dominate surface ocean PCC in the SBC in December. While this study was not able to demonstrate a correlational relationship between PCC and wildfire ash concentration,
The impact of helicopter emergency medical services and craniocervical traction on the early reduction of cervical spine dislocation in a rural area of Japan.

BACKGROUND Several studies have shown an association between achieving decompression of the spinal cord within a few hours and neurological recovery, even in patients with complete paralysis due to cervical spine dislocation. This study aimed to clarify the impact of helicopter emergency medical services (HEMSs) and craniocervical traction on the rapid reduction of lower cervical spine dislocation in rural Japan. METHODS The success rate of and factors inhibiting closed reduction, the time from injury to reduction and the functional prognosis of lower cervical spine dislocations treated between July 2012 and February 2020 were retrospectively analysed. RESULTS Fourteen patients were transported by HEMS (group H), seven by ambulance (group A) and two by themselves. Although the average traveled distance and injury severity score were significantly higher in group H (64.5 km, 28.0) than in group A (24.7 km, 18.6), there was no significant difference in the average time to admission or the time to initiation of craniocervical traction after admission between groups H (159.4 min, 52.2 min) and A (163.6 min, 53.2 min). The success rate of closed reduction was 95%, and neurological deterioration was not observed in any cases. The average traction time and weight for reduction were 30.3 min and 16.3 kg, respectively. Body size and fracture-dislocation type did not significantly affect the traction time or weight. The rate of reduction within 4 h after injury was higher in group H (79%) than in group A (33%). Inner fixations were treated an average of 5.7 days after admission. After treatment, three of nine AIS A patients recovered the ability to walk, and all three patients underwent successful closed reduction within 4 h after injury. CONCLUSION HEMS and highly successful closed reduction contributed to the early reduction of cervical spine dislocation and can potentially improve complete paralysis.
Effects of acoustic warning signal intensity in the control of visuospatial interference

Abstract Previous studies have reported increased interference when a task-irrelevant acoustic warning signal preceded the target presentation in cognitive tasks. However, the alerting-congruence interaction was mostly observed for tasks measuring Flanker and Simon interferences but not for Stroop conflict. These findings led to the assumption that warning signals widen the attentional focus and facilitate the processing of irrelevant spatial characteristics. However, it is not clear whether these effects are because of the temporal information provided by the warning signal or because of their alerting effects. Based on these findings, and on the open question about the nature of the warning signal intervention on visuospatial interferences, we decided to test the impact of the warning signal on the processing of irrelevant spatial features, by using a procedure suitable for measuring both Simon and spatial Stroop interferences. We also manipulated the intensity of the warning signal to study the effect of the task-irrelevant characteristics of warning signals in visuospatial interferences. For the Simon conflict, results demonstrated an increased interference provoked by the presence (Experiment 1) and intensity (Experiment 2) of warning signals. In contrast, neither the presence nor the intensity of warning signals affected the spatial Stroop interference. Overall, these findings suggest that the impact of warning signals primarily depends on the processing of irrelevant spatial attributes and on the type of conflict (e.g., spatial stimulus-response interference in Simon vs. stimulus-stimulus interference in spatial Stroop). In general, acoustic warning signals facilitate the automatic response activation, but their modulatory effect depends on the task setting involved.
Frequency of Coinfection on the Vaginal Wet Preparation in the Emergency Department

Introduction Vaginal infections are common in the emergency department (ED) but the frequency of vaginal coinfections identified on wet preparation is unknown. Methods The study examined a data set of 75,000 ED patient encounters between April 18, 2014, and March 7, 2017, who had received testing for gonorrhea, chlamydia, or trichomonas or had received a urinalysis and urine culture during the ED encounter. From this data set we reviewed 16,484 patient encounters where a vaginal wet preparation was performed on women age 18 years and older. Findings from the vaginal wet preparation and ED discharge diagnoses were examined to evaluate the frequency of vaginal coinfections with vulvovaginal candidiasis, trichomoniasis, and bacterial vaginosis. Results Among the women who had wet preparations, 4,124 patient encounters (25.0%) had a diagnosis of bacterial vaginosis, 625 (3.8%) had a diagnosis of vulvovaginal candidiasis, and 1,802 (10.9%) were infected with Trichomonas vaginalis. Twenty encounters (0.1%) had a diagnosis of vulvovaginal candidiasis and trichomoniasis; 150 (0.9%), bacterial vaginosis and trichomoniasis; 136 (0.8%), vulvovaginal candidiasis and bacterial vaginosis; and 10 (0.1%), trichomoniasis, bacterial vaginosis, and vulvovaginal candidiasis. On vaginal wet preparation, the mean white blood cell count was 13.0 per high-power field. Clue cells were found in 6,988 wet preparations (42.4%); 1,065 wet preparations (6.5%) had yeast and 1,377 (8.4%) had T. vaginalis. T. vaginalis was identified in 2.5% (266/10,542) of urinalyses and 8.4% (406/4,821) of nucleic acid amplification tests. Conclusions Vaginal coinfections were uncommon among women receiving a vaginal wet preparation in the emergency department. The most common vaginal coinfection was bacterial vaginosis and trichomonas.
From partners’ learning intent to knowledge leakage: the role of contract and trust

ABSTRACT Alliances are levers to achieve learning and competitiveness, however, with some unintended consequences – knowledge leakage. The present study examines how partner learning intent (PLI), trust, and contract completeness affect knowledge leakage in the Chinese construction industry. Data have been collected from 333 personnel of 22 construction firms of China and analysed through SPSS 23 and PROCESS Macro 3.1. Results show that PLI is positive, whereas trust and contract completeness are negatively related to knowledge leakage. However, the results don’t establish the moderation effect of trust and contract completeness on the relationship between PLI and knowledge leakage. This research study contributes to transaction cost economics theory by acknowledging PLI as a threat and the knowledge leakage as cost of transaction. To knowledge-based view this study reports the direct and negative effects of trust and contract completeness on focal firm’s knowledge leakage ultimately contributing to firms’ Knowledge Management.
Gemini Surfactant as a Template Agent for the Synthesis of More Eco-Friendly Silica Nanocapsules

Silica mesoporous nanocapsules are a class of “smart” engineered nanomaterials (ENMs) applied in several fields. Recent studies have highlighted that they can exert deleterious effects into marine organisms, attributed to the use of the toxic cationic surfactant N-hexadecyl-N,N,N-trimethylammonium bromide (CTAB) during the synthesis of ENMs. The present study reports the successful synthesis and characterization of novel gemini surfactant-based silica nanocapsules. The gemini surfactant 1,4-bis-[N-(1-dodecyl)-N,N-dimethylammoniummethyl]benzene dibromide (QSB2-12) was chosen as a more environmentally-friendly replacement of CTAB. Nanocapsules were characterized by scanning electron microscopy (SEM), Fourier-transformed infrared spectroscopy (FTIR), dynamic light scattering (DLS), thermogravimetric analysis (TGA) and N2 adsorption-desorption isotherms. Short-term exposure effects of new ENMs were evaluated in four marine species (Nannochloropsis gaditana, Tetraselmis chuii and Phaeodactylum tricornutum) and the microcrustacean (Artemia salina). The replacement of the commercial cationic surfactant by the gemini surfactant does not change the structure nor the environmental behaviour in seawater of the newly synthesised silica nanocontainers. Additionally, it is demonstrated that using gemini surfactants can reduce the toxicity of novel silica nanocapsules towards the tested marine species. As a result, environmentally-friendly ENMs can be obtained based on a safe-by-design approach, thereby fitting the concept of Green Chemistry.