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Understanding the cognitive processing mechanism of rule violation is required as the basis for preventing rule violation and promoting rule compliance. Here, we review the cognitive processing of rule violations. After reviewing the theories and evidence on the cognitive processes involved in rule violations, a new model is proposed. The model decomposes the cognitive processes of rule violation into three: activation, conflict, and inhibition. Specifically, when individuals encounter a situation in which a rule violation is possible or tasks that require violating the rules, the rule-based and violation responses are successively and simultaneously activated in the mind. The simultaneous activation of the two responses causes individuals to experience a response-selection conflict during the initiation phase and a motor-execution conflict during the execution phase. After the individual decides whether to violate the rules, the activation of the two responses is inhibited to a varying degree. Currently, the understanding of the cognitive processing of rule violation is limited and worth of further investigation. Therefore, future research should improve the existing paradigm of rule violation, enhance the ecological validity of experimental designs, and explore irrational, cognitive, and social factors in the cognitive processing of rule violation. [ABSTRACT FROM AUTHOR]

Performance improvement to epoxy (EP)‐based composites is imperative yet a challenge for the application of high‐quality tribo‐materials. In this study, we reported the successful construction of a Setaria viridis‐like heterostructure using the fine nickel phyllosilicate lamellae to decorate the rod‐shaped polyaniline, and the corresponding polymer composites involving diverse mass ratios of EP resin and the heterostructures were prepared successively. The dry‐sliding tests confirmed the created composites had a significantly enhanced resistance to wear, and a concentration of 5% heterostructures dropped the wear rate to the lowest value of 1.5 × 10−5 mm3/Nm, which was ca. 78.6% lower than pure resin. The augmented wear resistance should be closely related to the enhanced strength, stiffness, and hardness. Moreover, the introduced heterostructures also improved the thermal stabilities of EP‐based composites, shifting the thermal decomposition to higher temperatures and restraining the mass loss rate to some extent. This study offered a promising pathway to develop high‐quality polymeric tribo‐materials. Highlights: A Setaria viridis‐like heterostructures of PANI@NiPS were facilely synthesized.Adequate PANI@NiPS enhanced the tensile properties and hardness moderately.PANI@NiPS showed a considerable positive influence on wear resistance.PANI@NiPS improved the thermal stabilities of EP composites. [ABSTRACT FROM AUTHOR]

The performance of perovskite solar cells with inverted polarity (p-i-n) is still limited by recombination at their electron extraction interface, which also lowers the power conversion efficiency (PCE) of p-i-n perovskite-silicon tandem solar cells. A MgFx interlayer with thickness of ~1 nanometer at the perovskite/C60 interface favorably adjusts the surface energy of the perovskite layer through thermal evaporation, which facilitates efficient electron extraction and displaces C60 from the perovskite surface to mitigate nonradiative recombination. These effects enable a champion open-circuit voltage of 1.92 volts, an improved fill factor of 80.7%, and an independently certified stabilized PCE of 29.3% for a monolithic perovskite-silicon tandem solar cell ~1 square centimeter in area. The tandem retained ~95% of its initial performance after damp-heat testing (85°C at 85% relative humidity) for ’1000 hours. [ABSTRACT FROM AUTHOR]

We have previously demonstrated that the Na-K-ATPase signaling-mediated oxidant amplification loop contributes to experimental uremic cardiomyopathy and anemia induced by 5/6th partial nephrectomy (PNx). This process can be ameliorated by systemic administration of the peptide pNaKtide, which was designed to block this oxidant amplification loop. The present study demonstrated that the PNx-induced anemia is characterized by marked decreases in red blood cell (RBC) survival as assessed by biotinylated RBC clearance and eryptosis as assessed by annexin V binding. No significant change in iron homeostasis was observed. Examination of plasma samples demonstrated that PNx induced significant increases in systemic oxidant stress as assessed by protein carbonylation, plasma erythropoietin concentration, and blood urea nitrogen. Systemic administration of pNaKtide, but not NaKtide (pNaKtide without the TAT leader sequence) and a scramble "pNaKtide" (sc-pNaKtide), led to the normalization of hematocrit, RBC survival, and plasma protein carbonylation. Administration of the three peptides had no significant effect on PNx-induced increases in plasma erythropoietin and blood urea nitrogen without notable changes in iron metabolism. These data indicate that blockage of the Na-K-ATPase signaling-mediated oxidant amplification loop ameliorates the anemia of experimental renal failure by increasing RBC survival. [ABSTRACT FROM AUTHOR]

A thermal calculation based on a table of thermal properties of gas was carried out for a micro gas turbine system without a recuperator. The performance parameters of the micro gas turbine system were obtained. The results of the thermal calculations were verified using ASPEN PLUS, and it shows that the thermal calculations fit well with the ASPEN simulation results. Based on this thermal calculation method, the variation of the performance parameters of the micro gas turbine system under different pressure and temperature ratios was analyzed. The results show that there is no optimum pressure ratio within the general design parameters of micro gas turbines, which leads to extreme values of thermal efficiency. The NOx generation in the combustion chamber of the micro gas turbine based on the Zeldovich mechanism was modeled and analyzed by coupling the 1-D thermal calculation model with the NOx emission model. The relationship between NOx generation rate, molar fuel factor, the characteristic pressure, and the characteristic temperature was obtained. The results of the analysis show that, in terms of controlling NOx emissions from a gas turbine, the use of an increased pressure ratio has a significant advantage over an increased temperature ratio to improve the thermal efficiency of the micro gas turbine. [ABSTRACT FROM AUTHOR]

The work function (WF) of Al:LiF composite electrode is first reported to be tunable by electrostatic field effect via the polarization of LiF on Al atom layer. This observation was demonstrated in Kelvin probe force microscope measurement. The optimized Al:LiF composite electrode was employed as organic light emitting diode (OLED) cathode to show the electroluminescent brightness increased from 0 cd m-2 to >8000 cd m-2 and sub second temporal response in an electrolyte gated OLEDs, superior to LiF/Al and Al electrodes. These results are plausibly ascribed to the augmented electron injection with the concurrence of the upward shift of cathode WF induced by gating potential, leading to the improved electron/hole injection balance for efficient electroluminescence. [ABSTRACT FROM AUTHOR]

[Display omitted] • Inhibitory effects of CG and its major components on Anammox were assessed. • Methanol is the major compound in CG responsible for the Anammox inhibition. • 153.7 mg CG-COD L-1 or COD/TIN ratio of > 1.3 can cause Anammox inhibition by 20 %. • Increasing the substrate level can promote the Anammox activity inhibited by CG. • Anammox inhibition by CG is through a non-competitive inhibition mechanism. This work investigated the impact of a waste-derived carbon source, crude glycerol (CG), on Anammox. Batch bioassays were conducted to identify inhibitory component(s) in CG, and the relationship between Anammox activity and the concentration of CG, pure glycerol, and methanol were assessed. The results showed that the half-maximal inhibitory concentration of CG and methanol are 434.5 ± 51.8 and 143.0 ± 19.6 mg chemical oxygen demand (COD) L-1, respectively, while pure glycerol at 0–2283 mg COD L-1 had no significant adverse effect on Anammox. The results suggested methanol is the major inhibitor in CG via a non-competitive inhibition mechanism. COD/total inorganic nitrogen ratio of > 1.3 was observed to cause a significant Anammox inhibition (>20 %), especially at low substrate level. These results are valuable for evaluating the feasibility of using CG for nitrogen removal in water resource recovery facilities, promoting sustainable development. [ABSTRACT FROM AUTHOR]

Swarm intelligence algorithms own superior performance in solving high-dimensional and multi-objective optimization problems. The application of the swarm intelligence algorithms to visible and near-infrared (VIS-NIR) spectral analysis of soil moisture can contribute to the optimization of the soil moisture prediction model and the development of the real-time soil moisture sensor. In this study, a high-resolution spectrometer was used to obtain spectral data of different levels of soil moisture which were manually configured. Isolation Forest algorithm (iForest) was used to eliminate outliers from the data. Based on the root mean square error of prediction RMSEP of Back Propagation Neural Network (BPNN) model results, a series of new swarm intelligence algorithms, including Manta Ray Foraging Optimization (MRFO), Slime Mould Algorithm (SMA), etc., were used to select the characteristic wavelengths of soil moisture. The analysis results showed that MRFO owned the best performance if only from the predictive capability perspective and SMA had a better performance when considering the proportion of the selecting wavelengths and the results of the model prediction. By comparing and analyzing the modeling results of traditional intelligence algorithms Genetic Algorithm (GA) and Particle Swarm Optimization (PSO), it was found that the new swarm intelligence had a better performance in selecting the characteristic wavelengths of soil moisture. Integrating the results of all intelligence algorithms used, soil moisture sensitive wavelengths were selected as 490 nm, 513 nm, 543 nm, 900 nm and 926 nm, which provide the basis for the design of real-time soil moisture sensor based on VIS-NIR. [ABSTRACT FROM AUTHOR]

Using scanning tunneling microscopy, we observe an adlayer structure that is dominated by short rows of S atoms, on unreconstructed regions of a Au(111) surface. This structure forms upon adsorption of low S coverage (less than 0.1 monolayer) on a fully reconstructed clean surface at 300 K, then cooling to 5 K for observation. The rows adopt one of three orientations that are rotated by 30 from the close-packed directions of the Au(111) substrate, and adjacent S atoms in the rows are separated by √ 3 times the surface lattice constant, a. Monte Carlo simulations are performed on lattice-gas models, derived using a limited cluster expansion based on density functional theory energetics. Models which include long-range pairwise interactions (extending to 5a), plus selected trio interactions, successfully reproduce the linear rows of S atoms at reasonable temperatures. [ABSTRACT FROM AUTHOR]

A rich menagerie of structures is identified at 5 K following adsorption of low coverages (≤0.05 monolayers) of S on Cu(111) at room temperature. This paper emphasizes the reconstructions at the steps. The A-type close-packed step has 1 row of S atoms along its lower edge, where S atoms occupy alternating pseudo-fourfold-hollow (p4fh) sites. Additionally, there are 2 rows of S atoms of equal density on the upper edge, bridging a row of extra Cu atoms, together creating an extended chain. The B-type close-packed step exhibits an even more complex reconstruction, in which triangle-shaped groups of Cu atoms shift out of their original sites and form a base for S adsorption at (mostly) 4fh sites. We propose a mechanism by which these triangles could generate Cu-S complexes and short chains like those observed on the terraces. [ABSTRACT FROM AUTHOR]

Threshold versions of Schloegl's model on a lattice, which involve autocatalytic creation and spontaneous annihilation of particles, can provide a simple prototype for discontinuous non-equilibrium phase transitions. These models are equivalent to so-called threshold contact processes. A discontinuous transition between populated and vacuum states can occur selecting a threshold of N ≥ 2 for the minimum number, N, of neighboring particles enabling autocatalytic creation at an empty site. Fundamental open questions remain given the lack of a thermodynamic framework for analysis. For a square lattice with N = 2, we show that phase coexistence occurs not at a unique value but for a finite range of particle annihilation rate (the natural control parameter). This generic two-phase coexistence also persists when perturbing the model to allow spontaneous particle creation. Such behavior contrasts both the Gibbs phase rule for thermodynamic systems and also previous analysis for this model. We find metastability near the transition corresponding to a non-zero effective line tension, also contrasting previously suggested critical behavior. Mean-field type analysis, extended to treat spatially heterogeneous states, further elucidates model behavior. [ABSTRACT FROM AUTHOR]

We explore simple lattice-gas reaction models for CO-oxidation on 1D and 2D periodic arrays of surface adsorption sites with CO adsorption and desorption, dissociative O2 adsorption and recombinative desorption (at low rate), and CO + O reaction to form CO2. Adspecies interactions are neglected, and adspecies diffusion is effectively absent. The models are motivated by studies of CO-oxidation on RuO2(110) at high-pressures. Despite the lack of adspecies interactions, negligible adspecies diffusion results in kinetically induced spatial correlations. A transition occurs from a random primarily CO-populated steady-state at high CO-partial pressure, pCO, to a strongly correlated near-O-covered steady-state for low pCO as noted by Matera et al. [J. Chem. Phys. 134, 064713 (2011)]. In addition, we identify a second transition to a random near-O-covered steady-state at very low pCO. Furthermore, we identify and analyze the slow "diffusive dynamics" for very low pCO and provide a detailed characterization of the crossover to the strongly correlated O-covered steady-state as well as of the spatial correlations in that state. [ABSTRACT FROM AUTHOR]

Biodegradable packaging films containing natural bioactive ingredients emerge nowadays to respond to increasing demands for safety, health, and sustainability in the food industry. The biodegradable active composite films were constructed for the first time using chia seed mucilage (CSM) and chitosan (CS) as film-forming materials and Xanthoceras sorbifolium Bunge (X. sorbifolium) leaf extract as an active ingredient, namely the CSM/CS/X films. The effects of active component contents (0, 2, 4, 6, and 8 wt%) on the microstructure, mechanical, thermodynamic properties, antioxidant, and antibacterial activities of the composite film were studied. Interestingly, the CSM/CS/X4 film which contains 4 wt% of X. sorbifolium leaf extract has relatively better micromorphology and performance than other films. Compared with the blank CSM/CS film, the CSM/CS/X films incorporated with X. sorbifolium leaf extract sustainably display good antioxidant and antibacterial activities. The all-atom molecular dynamics simulations reveal the helix structure of the CSM/CS/X films, showing that introducing extract promotes the formation of the composite film through enhanced Coulomb and van der Waals interactions. The results suggest that low-value X. sorbifolium leaf can be used to prepare eco-friendly functional packaging films, which are expected to replace petroleum-based packaging materials that can improve the quality and freshness of food. The study provides a new and effective way for the recycling and value-added utilization of biowaste. [Display omitted] • Chia seed mucilage/chitosan/ Xanthoceras sorbifolium leaf extract (CSM/CS/X) films are prepared. • 4 wt% Xanthoceras sorbifolium leaf extract improves the performance of the composite film. • Formation of CSM/CS/X film is driven by Coulomb and van der Waals interactions. • CSM/CS/X films have good antioxidant and antibacterial activities. • CSM/CS/X films with good biodegradability are promising for packaging applications. [ABSTRACT FROM AUTHOR]

Objectives: To explore the potential of radiomics features to predict the histologic grade of nonfunctioning pancreatic neuroendocrine tumor (NF-PNET) patients using non-contrast sequence based on MRI. Methods: Two hundred twenty-eight patients with NF-PNETs undergoing MRI at 5 centers were retrospectively analyzed. Data from center 1 (n = 115) constituted the training cohort, and data from centers 2–5 (n = 113) constituted the testing cohort. Radiomics features were extracted from T2-weighted images and the apparent diffusion coefficient. The least absolute shrinkage and selection operator was applied to select the most important features and to develop radiomics signatures. The area under receiver operating characteristic curve (AUC) was performed to assess models. Results: Tumor boundary, enhancement homogeneity, and vascular invasion were used to construct the radiological model to stratify NF-PNET patients into grade 1 and 2/3 groups, which yielded AUC of 0.884 and 0.684 in the training and testing groups. A radiomics model including 4 features was constructed, with an AUC of 0.941 and 0.871 in the training and testing cohorts. The fusion model combining the radiomics signature and radiological characteristics showed good performance in the training set (AUC = 0.956) and in the testing set (AUC = 0.864), respectively. Conclusion: The developed model that integrates radiomics features with radiological characteristics could be used as a non-invasive, dependable, and accurate tool for the preoperative prediction of grade in NF-PNETs. Clinical relevance statement: Our study revealed that the fusion model based on a non-contrast MR sequence can be used to predict the histologic grade before operation. The radiomics model may be a new and effective biological marker in NF-PNETs. Key Points: The diagnostic performance of the radiomics model and fusion model was better than that of the model based on clinical information and radiological features in predicting grade 1 and 2/3 of nonfunctioning pancreatic neuroendocrine tumors (NF-PNETs). Good performance of the model in the four external testing cohorts indicated that the radiomics model and fusion model for predicting the grades of NF-PNETs were robust and reliable, indicating the two models could be used in the clinical setting and facilitate the surgeons' decision on risk stratification. The radiomics features were selected from non-contrast T2-weighted images (T2WI) and diffusion-weighted imaging (DWI) sequence, which means that the administration of contrast agent was not needed in grading the NF-PNETs. [ABSTRACT FROM AUTHOR]

The method for precisely determining the astronomical azimuth using the local hour angle (LHA) of Polaris is only applicable in northern middle latitudes. In addition, the meridian star pair method is limited by the conditions of star selection and matching. A new hour angle method for multiple meridian stars is proposed, which is suitable for any part of the global region. When multiple south and north stars have been observed, the influence of longitude error and timing error on the azimuth is modified by linear regression. A precise astronomical position is not required, and there is no limit to the specific position of the meridian stars. Therefore, both the number of observable stars and work efficiency are greatly increased. Our experiment indicates that the results of the new method can reach the first-order accuracy level; i.e., the root mean square error (RMSE) is less than 0.5 ″ , even when the amount of observed data is reduced to half that of the Polaris method. [ABSTRACT FROM AUTHOR]

We develop statistical mechanical models amenable to analytic treatment for the dissociative adsorption of O2 at hollow sites on fcc(100) metal surfaces. The models incorporate exclusion of nearest-neighbor pairs of adsorbed O. However, corresponding simple site-blocking models, where adsorption requires a large ensemble of available sites, exhibit an anomalously fast initial decrease in sticking. Thus, in addition to blocking, our models also incorporate more facile adsorption via orientational steering and funneling dynamics (features supported by ab initio Molecular Dynamics studies). Behavior for equilibrated adlayers is distinct from those with finite adspecies mobility. We focus on the low-temperature limited-mobility regime where analysis of the associated master equations readily produces exact results for both short- and long-time behavior. Kinetic Monte Carlo simulation is also utilized to provide a more complete picture of behavior. These models capture both the initial decrease and the saturation of the experimentally observed sticking versus coverage, as well as features of non-equilibrium adlayer ordering as assessed by surface-sensitive diffraction. [ABSTRACT FROM AUTHOR]

The role played by the Notch pathway in cardiac progenitor cell biology remains to be elucidated. Delta-like ligand 4 (Dll4), the arterial-specific Notch ligand, is expressed by second heart field (SHF) progenitors at time-points that are crucial in SHF biology. Dll4- mediated Notch signaling is required for maintaining an adequate pool of SHF progenitors, such that Dll4 knockout results in a reduction in proliferation and an increase in apoptosis. A reduced SHF progenitor pool leads to an underdeveloped right ventricle (RV) and outflow tract (OFT). In its most severe form, there is severe RV hypoplasia and poorly developed OFT resulting in early embryonic lethality. In its milder form, the OFT is foreshortened and misaligned, resulting in a double outlet right ventricle. Dll4-mediated Notch signaling maintains Fgf8 expression by transcriptional regulation at the promoter level. Combined heterozygous knockout of Dll4 and Fgf8 demonstrates genetic synergy in OFT alignment. Exogenous supplemental Fgf8 rescues proliferation in Dll4 mutants in ex-vivo culture. Our results establish a novel role for Dll4-mediated Notch signaling in SHF biology. More broadly, our model provides a platform for understanding oligogenic inheritance that results in clinically relevant OFT malformations. [ABSTRACT FROM AUTHOR]

Background: The aim of this study was to explore the correlation between serum vitamin D levels in couples undergoing in-vitro fertilisation (IVF) and normal fertilisation process.Methods: Between March 2016 and March 2017, we performed a prospective cohort study at an academic reproductive medicine centre to measure serum 25-hydroxyvitaminD (25-OHD) levels of 1232 couples before controlled ovarian stimulation. Generalized linear regression and binary multivariate logistic regression were employed to assess whether 25-OHD levels in men and women correlated with normal fertilisation rates and low fertilisation rate (LFR).Results: Serum 25-OHD levels in women were classified into three groups: Group A, less than 10%; Group B, between 10 and 90%; and Group C, greater than 90%. Using generalized linear regression, we observed that female 25-OHD levels were related to normal fertilisation rates. Adjusted normal fertilisation rates from Group A to Group C in women were 59.50, 62.72, and 66.13%, respectively (P = 0.007). After binary logistic regression analysis, for women, compared with Group C, the ORs for LFR were 4.814 in Group A (95% CI, 1.266-18.309, P = 0.021) and were 3.204 in Group B (95% CI, 0.949-10.812, P = 0.061). Male 25-OHD levels were not related to the probability of low fertilisation rate (P > 0.05).Conclusions: Circulating 25-OHD concentrations in women appear to be associated with normal fertilisation rates and low fertilisation rates in IVF cycles, but not in men. A further randomized controlled trial with vitamin D supplementation is needed to demonstrate whether female vitamin D levels exert an effect on the normal fertilisation process.Trial Registration: https://clinicaltrials.gov/;NCT03305510; Registered 08 October 2017 - Retrospectively registered. [ABSTRACT FROM AUTHOR]

Summary: Successful application of microorganisms to heavy metal remediation depends on their resistance to toxic metals. This study contrasted the differences of tolerant mechanisms between Pb2+ and Cd2+ in Enterobacter sp. Microbial respiration and production of formic acid showed that Enterobacter sp. had a higher tolerant concentration of Pb (>1000 mg l−1) than Cd (about 200 mg l−1). Additionally, SEM confirmed that most of Pb and Cd nanoparticles (NPs) were adsorbed onto cell membrane. The Cd stress, even at low concentration (50 mg l−1), significantly enlarged the sizes of cells. The cellular size raised from 0.4 × 1.0 to 0.9 × 1.6 μm on average, inducing a platelet‐like shape. In contrast, Pb cations did not stimulate such enlargement even up to 1000 mg l−1. Moreover, Cd NPs were adsorbed homogeneously by almost all the bacterial cells under TEM. However, only a few cells work as 'hot spots' on the sorption of Pb NPs. The heterogeneous sorption might result from a 'self‐sacrifice' mechanism, i.e., some cells at a special life stage contributed mostly to Pb sorption. This mechanism, together with the lower mobility of Pb cations, caused higher microbial tolerance and removal efficiency towards Pb2+. This study sheds evident contrasts of bacterial resistance to the two most common heavy metals. [ABSTRACT FROM AUTHOR]

Background: Previous researches showed a positive association between sugar-sweetened beverages (SSB) and behavioral problems, but there is a little known in Chinese preschoolers.Methods: A population based survey was conducted in 109 kindergartens, in 11 cities across China. Children's SSB consumption was assessed by questionnaires completed by caregivers. The Strengths and Difficulties Questionnaire (SDQ) and the Clancy Autism Behavior Scale (CABS) were used to assessing the children's behavioral problems.Result: The prevalence of SSB consumption ≥ 1 time/day was 24.9%. The adjusted odds ratios (95% confidence interval) of having elevated total difficulties by increasing levels of SSB consumption were 1.00, 1.13 (1.05, 1.22) and 1.24 (1.10, 1.41) (P for trend < 0.001), respectivly. Similar results were found in emotional symptoms, conduct problems, peer problems, and CABS. No significantly increased the risk of hyperactivity and prosocial were observed for higher SSB consumption. No gender differences were found in these associations.Limitations: This is a cross-sectional survey and the causal relationship is unclear.Conclusions: Higher SSB consumption is positively associated with behavioral problems among preschoolers in China. [ABSTRACT FROM AUTHOR]

Summary: Sugar alcohols are promising solid‐liquid phase change materials (PCMs). However, problems such as possible leakage of liquid PCMs, high and unstable supercooling, and low thermal conductivity need to be solved. In this work, a novel form‐stable PCM in which m‐erythritol (ME), polyaniline (PANI), and silver nanowires (Ag NWs) were applied as solid‐liquid PCM, supporting material, and thermal conductive filler, respectively, was successfully prepared in anhydrous ethanol by surface polymerization of aniline. Form‐stable PCM with good form stability could be obtained when the ratio of ME/(aniline + ME) was no more than 78.7 wt%. The melting enthalpy (ΔHm) of the ME/PANI form‐stable PCMs could attain 234.8 J/g while that of the ME/PANI/Ag NWs form‐stable PCMs was about 220 J/g. In addition, the thermal conductivity of the form‐stable PCM was increased by 61.6% when 7.5 wt% Ag NW was added. Moreover, the supercooling of ME was effectively suppressed from 100°C for pure ME to 60°C, corresponding to an improvement of 40%, for the form‐stable PCM containing 7.5 wt% Ag NWs. The supercooling suppression could be ascribed to that PANI provided great amounts of nucleating centers and improved the nucleation kinetics, and Ag NWs improved the thermal diffusivity and thus increased the crystallization rate. [ABSTRACT FROM AUTHOR]

Scanning tunneling microscopy studies reveal that trace amounts of adsorbed S below a critical coverage on the order of 10 mML have little effect on the coarsening and decay of monolayer Ag adatom islands on Ag(111) at 300 K. In contrast, above this critical coverage, decay is greatly accelerated. This critical value appears to be determined by whether all S can be accommodated at step edges. Accelerated coarsening derives from the feature that the excess S (above that incorporated at steps) produces significant populations on the terraces of metal-sulfur complexes, which are stabilized by strong Ag–S bonding. These include AgS2, Ag2S2, Ag2S3, and Ag3S3. Such complexes are sufficiently populous and mobile that they can potentially lead to greatly enhanced metal mass transport across the surface. This picture is supported by density functional theory analysis of the relevant energetics, as well as by reaction-diffusion equation modeling to assess the mechanism and degree of enhanced coarsening. [ABSTRACT FROM AUTHOR]

We analyze a discontinuous nonequilibrium phase transition between an active (or reactive) state and a poisoned (or extinguished) state occurring in a stochastic lattice-gas realization of Schloegl’s second model for autocatalysis. This realization, also known as the quadratic contact process, involves spontaneous annihilation, autocatalytic creation, and diffusion of particles on a square lattice, where creation at empty sites requires a suitable nearby pair of particles. The poisoned state exists for all annihilation rates p>0 and is an absorbing particle-free “vacuum” state. The populated active steady state exists only for p below a critical value, pe. If pf denotes the critical value below which a finite population can survive, then we show that pf

Within the framework of a realistic atomistic lattice-gas model, we present the theoretical formulation and simulation procedures for precise analysis of the chemical diffusion flux of highly mobile CO within a nonuniform interacting mixed CO+O adlayer on a Pd(100) surface. The approach applies in both regimes of relatively immobile unequilibrated and fairly mobile near-equilibrated O adlayer distributions. Spatiotemporal behavior in surface reactions is controlled by chemical diffusion in mixed adlayers. Thus, we naturally integrate the above analysis with a previously developed multiscale modeling strategy to describe mesoscale reaction front propagation in CO oxidation on Pd(100). This treatment avoids using a simplified prescription of chemical diffusion and reaction kinetics as in traditional mean-field reaction-diffusion equation approaches. [ABSTRACT FROM AUTHOR]

We have developed an atomistic lattice-gas model for the catalytic oxidation of CO on single-crystal Pd(100) surfaces under ultrahigh vacuum conditions. This model necessarily incorporates an detailed description of adlayer ordering and adsorption-desorption kinetics both for CO on Pd(100), and for oxygen on Pd(100). Relevant energetic parameters are determined by comparing model predictions with experiment, together with some guidance from density functional theory calculations. The latter also facilitates description of the interaction and reaction of adsorbed CO and oxygen. Kinetic Monte Carlo simulations of this reaction model are performed to predict temperature-programed reaction spectra, as well as steady-state bifurcation behavior. [ABSTRACT FROM AUTHOR]

Using a lattice-gas model with pairwise interactions, we study the ordered structures, coverage dependence of the heat of adsorption, and other experimentally observable behavior of adsorbed CO overlayers on Pd(100) single crystal surfaces. Transfer matrix and Monte Carlo methods give accurate information regarding the lattice-gas model that often contradicts simple mean-field-like analysis. We demonstrate the usefulness of the model by reproducing experimental results over a large range of pressures and temperatures. © 2004 American Institute of Physics. [ABSTRACT FROM AUTHOR]

Power system load forecasting is a method that uses historical load data to predict electricity load data for a future time period. Aiming at the problems of general prediction accuracy and slow prediction speed in using typical machine learning methods, an improved fuzzy support vector regression machine method is proposed for power load forecasting. In this method, the boundary vector extraction technique is employed in the design of the membership function for fuzzy support vectors to differentiate the importance of different samples in the regression process. This method utilizes a membership function based on boundary vectors to assign differential weights to different sample points that used to differentiate the importance of different types of samples in the regression analysis process in order to improve the accuracy of electricity load prediction. The key parameters of the fuzzy support vector regression model are optimized, further enhancing the precision of the forecasting results. Simulation experiments are conducted using real power load data sets, and the experimental results demonstrate the effectiveness of the proposed method in terms of accuracy and speed in predicting power load data compared to other prediction models. This method can be widely applied in real power production and scheduling processes. [ABSTRACT FROM AUTHOR]

The incidence of breast cancer in China was 19.2% in 2018, with a five-year survival rate of up to 80%. The impairments that may result from breast cancer treatment, such as lymphedema, pain, and symptoms related to nerve damage, could have long-term side effects. Its prevalence and symptom profile have been commonly reported in various countries, but such data are rarely available for China. Physical function was assessed in 138 breast cancer survivors (BCSs) in the study. The prevalence of lymphedema (65.9%) was higher than that of pain (31.2%), shoulder range of motion (ROM) restriction (20.3%), grip strength restriction (GSR) (21.7%) and paresthesia (11.6%). These impairments mainly appeared within 28 months after breast cancer diagnosis, but could happen in 10 years. Carcinoma in situ and radiotherapy (RT) were related to the occurrence of lymphedema (respectively B = -1.8, p = 0.003; B = 1.3, p = 0.001). RT and delayed rehabilitation time (DRT) may increase the severity of lymphedema (respectively p = 0.003, p = 0.010). Breast conserving surgery (B = -2.1, p = 0.002) and the occurrence of AWS (B = 3.1, p = 0.006) were related to the occurrence of pain. The occurrence of brachial plexus injury (BPI) (B = 3.1, p < 0.001) and pain (B = 1.9, p = 0.002) improved the occurrence of shoulder ROM restriction. The occurrence of BPI (B = 3.6, p < 0.001) improved the occurrence of GSR. The occurrence of pain (B = 2.1, p = 0.001) improved the occurrence of paresthesia. These findings prompt us to further investigate the actual rehabilitation needs of survivors and the specific barriers to rehabilitation in the following research. [ABSTRACT FROM AUTHOR]

Abstract Research question Do serum vitamin D levels in men and women undergoing IVF/intracytoplasmic sperm injection (ICSI) affect embryo development and clinical outcomes? Design A large retrospective observational cohort study conducted between March 2016 and March 2017; plasma 25-OHD levels were measured before ovarian stimulation in couples undergoing IVF/ICSI (including 1883 women and 1720 men). Results Women were divided into four groups in terms of serum 25-OHD quartiles: <14.8 ng/ml (Q1), 14.8–19.6 ng/ml (Q2), 19.7–24.7 ng/ml (Q3) or >24.7 ng/ml (Q4). Statistically significant differences in top-quality embryo rates were found among different groups on Day 3 (P = 0.016) but not on Day 2 or Day 5/6. Specifically, the top-quality embryo rate on Day 3 was highest in Q2, a statistically significant difference compared with Q3 (P = 0.014). The multiple linear regression showed that serum 25-OHD levels in women were not significantly related to top-quality embryo rates on Day 2, Day 3 or Day 5/6. There were no differences in implantation, clinical pregnancy, miscarriage and live birth rates among the groups. Logistic regression revealed that there were no significant differences in the success of clinical pregnancy. In men, no significant association was found between vitamin D status and embryo development or clinical outcomes. Conclusions In neither men nor women were vitamin D levels associated with embryo development in cleavage (Day 2 and Day 3) and blastocyst (Day 5/6) stage and clinical outcomes. This may be because the threshold of vitamin D affecting the reproductive process is relatively low; a multicentre study in a high-latitude region is needed. [ABSTRACT FROM AUTHOR]

Interactive machine learning (IML) is an iterative learning process that tightly couples a human with a machine learner, which is widely used by researchers and practitioners to effectively solve a wide variety of real-world application problems. Although recent years have witnessed the proliferation of IML in the field of visual analytics, most recent surveys either focus on a specific area of IML or aim to summarize a visualization field that is too generic for IML. In this paper, we systematically review the recent literature on IML and classify them into a task-oriented taxonomy built by us. We conclude the survey with a discussion of open challenges and research opportunities that we believe are inspiring for future work in IML. [ABSTRACT FROM AUTHOR]

Although a body of research has established the relationship between childhood maltreatment and bullying in Western culture backgrounds, few studies have examined the association between childhood maltreatment experiences and bullying in China. Moreover, to date, the relationship between multiple types of childhood maltreatment and cyber bullying is poorly understood. This study examined the association between multiple types of childhood maltreatment (physical abuse, emotional abuse, sexual abuse, physical neglect, and emotional neglect) and multiple forms of school bullying (physical, verbal, relational, and cyber). A cross-sectional study using three-stage random cluster-sampling approach was conducted in Tongling, Chuzhou, and Fuyang, in Anhui Province. Self-reported questionnaires were completed by 5,726 middle school students to assess their school bullying involvement and childhood maltreatment experiences. A multivariable logistic regression analysis was used to explore the relationship between each single type of childhood maltreatment and each single form of school bullying. Each type of childhood maltreatment was associated with increased risk for involvement in each form of bullying as bullies, victims, and bully-victims. Specifically, both childhood physical neglect and emotional neglect were associated with increased risk for involvement in each form of school bullying. Each type of childhood maltreatment was associated with involvement in cyber bullying. Students who experienced multiple types of childhood maltreatment seem to report more forms of school bullying. Furthermore, multiple forms of school bullying caused the co-occurrence of several forms of school bullying. Our results indicated a significant association between school bullying and childhood maltreatment among adolescents. Interventions to reduce school bullying encompassing prevention toward childhood maltreatment might get better results in China. [ABSTRACT FROM AUTHOR]

Objective: To explore the correlation between reflux disease and abnormal esophageal motility in patients with gastroesophageal reflux disease (GERD). Methods: Participants (patients with GERD and controls) who underwent 24‐h impedance‐pH monitoring (MII‐pH monitoring) and high‐resolution manometry between January 2012 and February 2017 were retrospectively studied. The patients were divided into two groups (acid reflux and nonacid reflux) based on their MII‐pH monitoring data. Reflux episodes, endoscopic findings, and esophageal dynamic parameters were assessed and compared. Results: A total of 142 patients were included (acid reflux [n = 58], nonacid reflux [n = 60], control group [n = 24]). There were more patients with esophagitis and more severe esophageal mucosal injury in the acid reflux group than in the nonacid reflux group. The acid reflux group had reduced lower esophageal sphincter (LES) basal pressure, shorter LES length, lower esophageal pressure and distal contractile integral index than the nonacid reflux group. Patients in the acid reflux group had more large breaks and a higher incidence of type II and III esophagogastric junction morphology than those in the nonacid reflux group. Acid exposure time, the incidence of long‐term acid reflux, recumbent acid reflux, and the incidence of acid and nonacid reflux had a significant negative correlation with esophageal body motility or LES function. Conclusion: This study suggests that an increase in esophageal acid exposure is correlated with an increase in esophageal dysmotility in patients with GERD. [ABSTRACT FROM AUTHOR]

In this paper, the extraction methods of polysaccharides from Polygonatum spp. in recent years are reviewed to provide reference for further development and utilization of Polygonatum spp. In addition, the prospects of the extraction process of polygonatum polysaccharides are explored. [ABSTRACT FROM AUTHOR]

Antioxidant activity is an important characteristic for evaluating the quality and efficacy of tea products. In order to establish an electrochemical analysis method for intelligently monitoring the changes in antioxidant activities of stored green tea products, the cyclic voltammetry technique was used to detect the electrochemical response information of 15 green tea products stored for 0, 3, 6, 9, and 12 months, and ten electrochemical feature parameters were extracted. Combined with partial least squares discriminant analysis and hierarchical clustering analysis, five parameters (Δ E p , i pa , Q pa , E pc , and E pa) with variable importance in projection value greater than 1 were selected as feature variables. An artificial neural network (ANN) prediction model for predicting the changes of antioxidant activity descriptors (DPPH, ABTS, FRAP, and TRC) of stored green tea was established. Interestingly, the established ANN can predict the antioxidant activities of tea products from the electrochemical parameters in an explainable manner. The mean absolute percentage errors of the predicted values are within 2% compared with the measured ones, indicating that the prediction model is reliable and accurate. The combination of the electrochemical feature and ANN model effectively compresses the data and shortens the analysis time through self-learning training, which contributes to the intelligent regulation of tea products. The proposed method is efficient, accurate, and eco-friendly, which is attractive from academic and industrial points of view. • An antioxidant activity evaluation method was proposed for stored green tea. • An artificial neural network was established in an explainable manner. • The artificial neural network can accurately predict antioxidant descriptors. • The errors of the predicted values are within 2% of the measured ones. • Joint electrochemistry and machine learning contribute to intelligent regulation. [ABSTRACT FROM AUTHOR]

• Focal plantarflexor vibration reduced poststroke spasticity. • Focal tibialis anterior vibration may improve ambulation more effectively. • Focal gastrocnemius vibration may reduce spasticity by changing muscle stiffness. Post-stroke spasticity is a cause of gait dysfunction and disability. Focal vibration (FV) of agonist-antagonist upper limb muscle pairs reduces flexor spasticity; however, its effects on ankle plantarflexor spasticity are uncertain. To assess the effects of focal vibration administered by a trained operator to the ankle plantarflexor and dorsiflexor muscles on post-stroke lower limb spasticity. A randomized, single-blind controlled trial of 64 participants with stroke and plantarflexor spasticity assigned to 3 groups by centralized, computer-generated randomization (1:1:1): 1) physiotherapy alone (CON), 2) physiotherapy+gastrocnemius vibration (FV_GM) and 3) physiotherapy+tibialis anterior vibration (FV_TA). Physiotherapists and assessors were blinded to group assignment. The experimental groups underwent 15, 20-min vibration sessions at 40 Hz. We performed evaluations at baseline and after the final treatment: Modified Ashworth Scale (MAS), Clonus scale, Functional Ambulation Categories (FAC), Fugl-Meyer Assessment - Lower Extremity (FMA_LE), Modified Barthel Index (MBI), and electromyography and ultrasound elastography. Primary outcome was remission rate (number and proportion of participants) of the MAS. MAS remission rate was higher in FV_GM and FV_TA than CON groups (CON vs. FV_GM: p=0.009, odds ratio 0.15 [95% confidence interval 0.03-0.67]; CON vs. FV_TA: p=0.002, 0.12 [0.03-0.51]). Remission rate was higher in the experimental than CON groups for the Clonus scale (CON vs. FV_GM: p<0.001, OR 0.07 [95% CI 0.01–0.31]; CON vs. FV_TA: p=0.006, 0.14 [95% CI 0.03–0.61]). FAC remission rate was higher in the FV_TA than the CON (p=0.009, 0.18 [0.05–0.68]) and FV_GM (p=0.014, 0.27 [0.07–0.99]) groups. Ultrasound variables of the paretic medial gastrocnemius decreased more in FV_GM than CON and FV_TA groups (shear modulus: p=0.006; shear wave velocity: p=0.008). Focal vibration reduced post-stroke spasticity of the plantarflexor muscles. Vibration of the tibialis anterior improved ambulation more than vibration of the gastrocnemius or physiotherapy alone. Gastrocnemius vibration may reduce spasticity by changing muscle stiffness. [ABSTRACT FROM AUTHOR]

Diabetes has been identified to be a risk factor for Alzheimer's disease (AD). Vildagliptin, a novel oral hypoglycemic agent, has been demonstrated to exert protective effects on the pancreas and cardiovascular system. The present study examined the potential protective effects of vildagliptin on neurons in an AD rat model. Treatment with vildagliptin improved memory deficits and decreased neuronal apoptosis in the hippocampus. The expression levels of B cell lymphoma 2 (Bcl‑2) were increased, and the expression levels of caspase‑3, Bcl‑2 associated X protein and AD‑associated proteins were decreased in the hippocampus following treatment with vildagliptin. Additionally, the AD model‑induced decrease in phosphorylated (p) protein kinase B (p‑Akt), p‑glycogen synthase kinase 3β (p‑GSK3β), post‑synaptic density 95 and synaptophysin expression was reversed. These results indicate that vildagliptin administration exerts a protective effect against cognitive deficits by reducing tau phosphorylation and increasing the expression of proteins associated with synaptic plasticity in the hippocampus. Targeting of the Akt/GSK3β signaling pathway may be a key mechanism in preventing the disease progression of AD. [ABSTRACT FROM AUTHOR]

Using scanning tunneling microscopy, we characterize the size and bias-dependent shape of sulfur atoms on Cu(100) at low coverage (below 0.1 monolayers) and low temperature (quenched from 300 to 5 K). Sulfur atoms populate the Cu(100) terraces more heavily than steps at low coverage, but as coverage approaches 0.1 monolayers, close-packed step edges become fully populated, with sulfur atoms occupying sites on top of the step. Density functional theory (DFT) corroborates the preferential population of terraces at low coverage as well as the step adsorption site. In experiment, small regions with p(2 x 2)-like atomic arrangements emerge on the terraces as sulfur coverage approaches 0.1 monolayer. Using DFT, a lattice gas model has been developed, and Monte Carlo simulations based on this model have been compared with the observed terrace configurations. A model containing eight pairwise interaction energies, all repulsive, gives qualitative agreement. Experiment shows that atomic adsorbed sulfur is the only species on Cu(100) up to a coverage of 0.09 monolayers. There are no Cu-S complexes. In contrast, prior work has shown that a Cu2S3 complex forms on Cu(111) under comparable conditions. On the basis of DFT, this difference can be attributed mainly to stronger adsorption of sulfur on Cu(100) as compared with Cu(111). [ABSTRACT FROM AUTHOR]

The work describes a hybrid electrochemical sensor for highly sensitive detection of the anesthetic lidocaine (LID). Porous carbon (PC) was synthesized from an isoreticular metal-organic framework-8 (IRMOF-8) and drop cast onto a glassy carbon electrode (GCE). A layer of a molecularly imprinted polymer (MIP) layer was then fabricated in situ on the modified GCE by electro-polymerization, with LID acting as the template and resorcinol as the functional monomer. Hexacyanoferrate is used as an electrochemical probe. The electrical signal (typically acquired at 0.335 V vs. SCE) increases linearly in the 0.2 pM to 8 nM LID concentration range, with a remarkable 67 fM detection limit (at an S/N ratio of 3). The sensor is stable and selective. Eventually, rapid and accurate detection of LID in spiked real samples was successfully realized. [ABSTRACT FROM AUTHOR]

We previously showed that intrathecal application of endomorphin 2 [EM2; the highly specific endogenous μ-opioid receptor (MOR) ligand] induces antinociception that varies with stage of the rat estrous cycle: minimal during diestrus and prominent during proestrus. Earlier studies, however, did not identify proestrus-activated signaling strategies that enable spinal EM2 antinociception. We now report that in female rats, increased spinal dynorphin release and κ-opioid receptor (KOR) signaling, as well as the emergence of glutamate-activated metabotropic glutamate receptor 1 (mGluR¹) signaling, are critical to the transition from an EM2 nonresponsive state (during diestrus) to an analgesically responsive state (during proestrus). Differential signaling by mGluR¹, depending on its activation by membrane estrogen receptor α (niERα; during diestrus) versus glutamate (during proestrus), concomitant with the ebb and flow of spinal dynorphin/KOR signaling, functions as a switch, preventing or promoting, respectively, spinal EM2 antinociception. Importantly, EM2 and glutamate-containing varicosities appose spinal neurons that express MOR along with mGluRs and mERa, suggesting that signaling mechanisms regulating analgesic effectiveness of intrathecally applied EM2 also pertain to endogenous EM2. Regulation of spinal EM2 antinociception by both the nature of the endogenous mGluR¹ activator (i.e., endogenous biased agonism at mGluR¹) and changes in spinal dynorphin/KOR signaling represent a novel mechanism for modulating analgesic responsiveness to endogenous EM2 (and perhaps other opioids). This points the way for developing noncanonical pharmacological approaches to pain management by harnessing endogenous opioids for pain relief. [ABSTRACT FROM AUTHOR]

The magnitude of antinociception elicited by intrathecal endomorphin 2 (EM2), an endogenous mu-opioid receptor (MOR) ligand, varies across the rat estrous cycle. We now report that phasic changes in analgesic responsiveness to spinal EM2 result from plastic interactions within a novel membrane-bound oligomer containing estrogen receptors (mERs), aromatase (aka estrogen synthase), metabotropic glutamate receptor 1 (mGluR1), and MOR. During diestrus, spinal mERs, activated by locally synthesized estrogens, act with mGluR1 to suppress spinal EM2/MOR antinociception. The emergence of robust spinal EM2 antinociception during proestrus results from the loss of mER-mGluR1 suppression, a consequence of altered interactions within the oligomer. The chemical pairing of aromatase with mERs within the oligomer containing MOR and mGluR1 allows estrogens to function as intracellular messengers whose synthesis and actions are confined to the same signaling oligomer. This form of estrogenic signaling, which we term "oligocrine," enables discrete, highly compartmentalized estrogen/mER-mGluR1 signaling to regulate MOR-mediated antinociception induced by EM2. Finally, spinal neurons were observed not only to coexpress MOR, mERα, aromatase, and mGluR1 but also be apposed by EM2 varicosities. This suggests that modulation of spinal analgesic responsiveness to exogenous EM2 likely reflects changes in its endogenous analgesic activity. Analogous suppression of spinal EM2 antinociception in women (eg, around menses, comparable with diestrus in rats) as well as the (pathological) inability to transition out of that suppressed state at other menstrual cycle stages could underlie, at least in part, the much greater prevalence and severity of chronic pain in women than men. [ABSTRACT FROM AUTHOR]

The hierarchical multi-branched Ag 1 Pt 2 nanocorallines (NCs) were prepared in a large scale by a rapid aqueous method, using l -arginine as the eco-friendly shape-directing agent. The product was mainly characterized by microscopy measurements, X-ray diffraction (XRD) and X-ray photoelectron spectroscopy (XPS). The architectures exhibited superior surface-enhanced Raman scattering (SERS) with 4-nitrothiophenol (4-NTP), the enhancement factor (EF) of 1.3 × 10 5 , a wide linear range of 10–100 μM and a low detection limit of 0.01 μM. Meanwhile, the SERS-active substrate was explored for the assay of 4-mercaptobenzoic acid (4-MBA) with significantly enhanced SERS performance. It means Ag 1 Pt 2 NCs as a good Raman-active platform for sensing in food and environment analysis, owing to their rough surfaces and unique multi-branched structures. [ABSTRACT FROM AUTHOR]

A distributed output feedback model predictive control (MPC) algorithm is proposed for a team of linear discrete-time subsystems, for which the states are not measurable. The subsystems are coupled by the cost function. A synchronous update strategy is adopted to formulate a tractable optimisation problem in distributed manner. The terminal controller is specified as the form of output feedback. The weight matrix shared by the terminal region and the terminal cost is designed by solving one optimisation problem. Thereby the terminal region is positively invariant with the terminal controller. Furthermore, the compatibility constraint is tailored for each subsystem to confine the deviation between the real outputs and its assumed ones. The recursive feasibility of the resulting optimisation problem is ensured and the stability of the whole system in closed-loop operation is guaranteed. Finally, a numerical example is given to illustrate the effectiveness of the proposed algorithm, which can perform faster than the corresponding centralised MPC in spite of a little higher cost. [ABSTRACT FROM AUTHOR]

Homotopy perturbation method is combined with Laplace transformation to obtain approximate analytical solutions of non-linear differential equations. An example is given to elucidate the solution process and confirm reliability of the method. The result indicates superiority of the method over the conventional homotopy perturbation method due its flexibility in choosing its initial approximation. [ABSTRACT FROM AUTHOR]

An introduction is presented in which the guest editors discuss various reports within the issue on topics including fluid-mechanic model for fabrication of nanoporous fibers by electrospinning, predictive model of thermal conductivity of plain woven fabrics, and the homotopy perturbation method.

A fire protection system takes on a critical significance to building operation. This paper describes the use of digital twins (DTs) and semantic web technologies for the intelligent control of building fire protection (BFP) systems in fire accidents. Specifically, a data fusion stage and several information-based control mechanisms are involved in the use of the two technologies. A designed BFP ontology is considered as the semantic model and basis of data fusion between the static building geometric information and the dynamic sensing data. The above information is incorporated into a DT data model, which is considered as the mapping of physical space. Moreover, rule models and process models are developed to achieve intelligent control mechanisms and keep the DT data model synced with the physical space. A case study based on a fire accident simulation was conducted to verify the feasibility of the use of DTs and semantic web technologies. • The DT framework includes data fusion and information-based control mechanisms. • An ontology is designed as the semantic model for data fusion. • Linked data method is used to integrate static and dynamic data into an RDF graph. • Rule model and process model are used to achieve intelligent control mechanisms. • This paper offers new ideas for active control of building fire protection systems. [ABSTRACT FROM AUTHOR]

[Display omitted] • Ab initio studies on atomic and electronic structures of osmolyte glycine betaine (GB). • The solvent effects were studied using a hybrid explicit–implicit solvation model. • GB and its protonated form GBH bind water in a dramatically different way. • GB can bind with more water molecules than GBH due to variation of electron density. • Microsolvated structures are supported by modeling core-electron spectra. Glycine betaine (GB), a naturally occurring osmolyte, has many biological functions and is used in food supplements, pharmaceuticals, and animal feed. GB usually exists as a zwitterion in aqueous solutions. Due to the hygroscopic property of GB, protonated form of GB, GBH+ (noted as GBH) is often used. In order to understand the hydration structures of GB and GBH at the atomic and electronic-structure level, a combination of ab initio molecular dynamics simulations and electronic structure calculations based on density functional theory (DFT), single-excitation configuration interaction method, and coupled-cluster ansatz was utilized. A hybrid explicit–implicit solvation model was used to elucidate solvent effects. Within the hybrid scheme, microsolvated structures of GB and GBH with up to 100 water molecules were obtained, showing that water molecules bind to GB and GBH in a dramatically different manner. By calculating the molecular electron-density distributions at PBE0-D4/def2-TZVP level, it shows that the variation of electron density for GB is more significant than GBH, suggesting that GB can interact with more water molecules than GBH. The interaction energies of GB–(H 2 O) n and GBH–(H 2 O) n systems (n = 1–6) at DLPNO-CCSD(T)/cc-pVQZ level highlight the difference from an energy point of view. Using the microsolvated structures of GB and GBH, the features of experimental K-edge spectra can be reproduced using the efficient PNO-ROCIS/B3LYP method, implying the reliability of the hybrid explicit–implicit solvation approach. The results suggest that complementary insights into the geometries and electronic structures of GB and GBH could be obtained through combined methods, which provides a methodological approach for understanding the hydration structures of zwitterionic and charged molecules. [ABSTRACT FROM AUTHOR]

Organic-inorganic nano-materials have attracted growing attention due to their potential applications for optoelectronic devices, sensors, and heterogeneous catalysts. We reported here on the preparation of polynary nanocomposites composed of poly(4-vinylpyridine) (P4VP) functionalized multi-walled carbon nanotubes (MWNTP4VP), silica nanoparticles (nano-SiO2), viologens, and/or phosphomolybdic acid (PMA), in which the MWNTP4VP, nano-SiO2, and viologens were covalently connected while PMA was electrostatically adsorbed. Thermogravimetric analysis revealed that the nanocomposites were composed of about 40-45% MWNTs, 40-45% nanoSiO2, as well as 10-15% organic species and others. The preparation processes and compositions of the nanocomposites were characterized using Fourier transform infrared spectroscopy and X-ray photoelectron spectroscopy. Field emission transmission electron microscopic images revealed that the nano-SiO2BenV particles were strongly attached to the MWNTP4VP surfaces to form MWNTP4VP@nano-SiO2BenV triad nano-cores. Cyclic voltammograms of the MWNTP4VP@nano-SiO2BenV casting films showed three couples of redox waves in the potential range between -0.8 and 0 V (vs Ag/AgCl), designated to the electron transfer process of viologen substituents of MWNTP4VP@nano-SiO2BenV2+ ↔ MWNTP4VP@nano-SiO2BenV+radical dot and their dimers. Further, three couples of redox waves were recorded for the casting films of MWNTP4VP@nano-SiO2BenV/PMA polynary nanocomposites in the potential range between -0.2 and 0.8 V, designated to three successive electron transfer processes of PMA. Finally, it was revealed that the present MWNTPVP@nano-SiO2BenV/PMA polynary composites could act as efficient heterogeneous catalysts for the electrocatalytic reduction of bromate. [ABSTRACT FROM AUTHOR]

In this study, micropatterns on polypropylene films were fabricated via plasma pretreatment and UV-initiated graft polymerization. Firstly, radio-frequency plasma, which does not significantly influence bulk attributes of substrates due to limited penetration depth, was utilized to activate polypropylene films. Then, different sizes of micropatterns of poly(hydroxyethyl methacrylate) (PHEMA) were fabricated on the polypropylene films via UV-initiated graft polymerization of hydroxyethyl methacrylate by using photo-masks. Scanning electron microscopy, atomic force microscopy, X-ray photoelectron spectroscopy, and contact angle (CA) were employed to characterize changes of pristine polypropylene films and modified ones in surface morphology, roughness, hydrophilicity, free energy and the surface chemical composition. All of these confirmed the successful grafting of different sizes of PHEMA micropatterns on the polypropylene surface. Furthermore, the influence of PHEMA micropatterns on cell proliferation and cytotoxicity was evaluated in vitro. Analysis of cell behaviour indicated that PHEMA micropatterns of the appropriate size can promote cellular adhesion and proliferation, and the PHEMA-micropatterned polypropylene films had good biocompatibility. The approach presented here provides an alternative to synthesize on the surface of polypropylene films’ micropatterns with the aim of using them in a diverse array of applications. [ABSTRACT FROM AUTHOR]