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Context: The varying interactions contributing to the development of juvenile idiopathic arthritis (JIA) drive the struggle to understand its etiology. Among the environmental risk factors, vitamin D has been posited to have a component in disease progression, acting as an inflammatory mediator., Objective: To investigate the correlation between serum 25-hydroxyvitamin D [25(OH)D] levels, indicative of vitamin D, among patients diagnosed with JIA compared with control participants. The aim was to elucidate potential therapeutic implications of vitamin D in the management of JIA., Data Sources: A systematic search of 6 electronic databases (MEDLINE, Embase, Scopus, CINAHL, Web of Science, and Cochrane Library) was performed until February 2023. Inclusion criteria required participants to be <16 years old (either clinically diagnosed with JIA or a matched control participant), with vitamin D levels measured through serum laboratory methods. Exclusion criteria omitted studies in which participants used vitamin D supplementation or medications affecting vitamin D levels without corresponding statistical analyses on their association with vitamin D levels., Data Extraction: Each article was reviewed by at least 2 independent reviewers to assess eligibility for analysis., Data Analysis: Data were qualitatively analyzed to compare means of serum 25(OH)D levels (ng/mL) between patients with JIA and control participants, followed by a meta-analysis to obtain effect size., Results: Ten eligible studies were included qualitatively, and eight were included in the meta-analysis. Seven studies found a statistically significant difference in vitamin D levels between control participants and patients with JIA, with five of these reporting a lower mean vitamin D level in patients with JIA. A random-effects model using standardized mean difference found a statistically significant difference in vitamin D levels between control participants and patients with JIA (-0.49; 95% CI, -0.92 to -0.06)., Conclusions: The findings from the analysis indicate vitamin D levels were lower in patients with JIA as compared with healthy control participants at baseline. It is recommended that research into vitamin D supplementation and JIA should be conducted., (© The Author(s) 2024. Published by Oxford University Press on behalf of the International Life Sciences Institute.)

Background: Exposure to multiple metals may cause adverse effects, particularly in the kidneys. However, studies on the combined and interaction effects of metal mixtures on human health remain limited., Objective: The study aims to evaluate the interaction between metals and assess the combined effects of exposure to metal mixtures on tumor necrosis factor-alpha (TNF-α) levels and kidney function METHODS: Particular emphasis has been placed on the impact of various metals, including arsenic (As), cadmium (Cd), lead (Pb), as well as essential trace elements, such as cobalt (Co), copper (Cu), selenium (Se), and zinc (Zn), on human health and their potential collective influence on both TNF-α and kidney function. This cross-sectional study analyzed the data of 421 adults who underwent a health examination. Generalized linear model (GLM), Bayesian kernel machine regression (BKMR), and quantile-based G-computation (qgcomp) were used to evaluate the association and joint effects between the metals and TNF-α, as well as kidney function., Results: Increased concentrations of As (β = 0.11, 95 % CI = 0.05, 0.17) and Pb (β = 0.30, 95 % CI = 0.23, 0.37) in the blood were associated with elevated levels of TNF-α, while elevated Cu (β = -0.42, 95 % CI = -0.77, -0.07) levels were linked to a significant reduction in TNF-α. The overall effect of metals mixture showed a significant association with a decline in eGFR and an increase TNF-α in the BKMR model. Qgcomp analysis of the metals mixture (β = -0.06, 95 % CI = -0.07, -0.05) indicated that As, Pb, and Zn were the primary contributors to the reduction in eGFR, while As and Pb were the major contributors in metals mixture (β = 0.12, 95 % CI = 0.08, 0.15) to the elevation of TNF-α levels., Conclusion: Exposure to multiple metals could have joint association with the TNF-α levels and kidney function. Furthermore, TNF-α could act as a mediator between metal mixtures and eGFR., Competing Interests: Declaration of Competing Interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier GmbH. All rights reserved.)

Air pollution has become a major global threat to human health. Urbanization and industrialization over the past few decades have increased the air pollution. Plausible connections have been made between air pollutants and dementia. This study used machine learning algorithms (k-nearest neighbors, random forest, gradient-boosted decision trees, eXtreme gradient boosting, and CatBoost) to investigate the association between cognitive impairment and air pollution. Data from the Taiwan Biobank and 75 air-pollution-monitoring stations in Taiwan were analyzed to determine individual levels of exposure to air pollutants. The pollutants examined were particulate matter with a diameter of ≤ 2.5 μm (PM 2.5 ), nitrogen dioxide, nitric oxide, carbon monoxide, and ozone. The results revealed that the most strongly correlated with cognitive impairment were ozone, PM 2.5 , and carbon monoxide levels with adjustment of educational level, age, and household income. The model based on these factors achieved accuracy as high as 0.97 for detecting cognitive impairment, indicating a positive association between air pollutions and cognitive impairment., Competing Interests: Declaration of Competing Interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 The Authors. Published by Elsevier Inc. All rights reserved.)

The association between metal mixtures and kidney function has been reported. However, reports on the mechanism of metal toxicity were limited. Oxidative stress was reported as a possible cause. This study aimed to determine the association between of kidney function and metals, such as arsenic (As), cadmium (Cd), cobalt (Co), copper (Cu), lead (Pb), selenium (Se), and zinc (Zn), and to explore the possible mediating role of tumor necrosis factor alpha (TNF-α) between metal toxicity and kidney function. In this study, we recruited 421 adults from a health examination. The concentration of blood metals was analyzed using inductively coupled plasma mass spectrometry. We used linear regression models to assess the association between metals and TNF-α. Then, mediation analysis was applied to investigate the relationship between metal exposure, TNF-α, and kidney function. In univariate linear regression, blood As, Cd, Co, Cu, Pb, and Zn levels significantly increased TNF-α and decreased kidney function. Higher blood As and Pb levels significantly increased TNF-α in multivariable linear regressions after adjusting for covariates. We found that blood levels of As (coefficients = -0.021, p = 0.011), Pb (coefficients = -0.060, p < 0.001), and Zn (coefficients = -0.230, p < 0.001) showed a significant negative association with eGFR in the multiple-metal model. Furthermore, mediation analysis showed that TNF-α mediated 41.7 %, 38.8 %, and 20.8 % of blood Cd, As and Pb, respectively. Among the essential elements, TNF-α mediated 24.5 %, 21.5 % and 19.9 % in the effects of blood Co, Cu, and Zn on kidney function, respectively. TNF-α, acting as a mediator, accounted for 20.1 % of the contribution between the WQS score of metal mixtures and the eGFR (p < 0.001). This study suggested that TNF-α may be a persuasive pathway mediating the association between metals and kidney function. Inflammation and kidney injury could be the underlying mechanisms of metal exposure. However, there is still a need to clarify the biochemical mechanism in follow-up studies., Competing Interests: Declaration of Competing Interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 The Authors. Published by Elsevier Inc. All rights reserved.)

Microexplosion has been extensively studied in the context of fuel spray and droplet evaporation in engines, while its existence, impact and atomistic insight have rarely been explored in the context of flame synthesis of nanoparticles. In this study, reactive force-field molecular dynamics simulations are performed to elucidate the mechanisms of pyrolysis and oxidation of an isolated lithium nitrate nanodroplet. During the pyrolysis process, the nucleation and growth of a bubble are observed inside the droplet, which should be ascribed to the release of nitrogen and oxygen gases from the decomposition of lithium nitrate, ultimately leading to rapid droplet fragmentation (microexplosion). To demonstrate the role of microexplosion with various intensities, via altering ambient temperature and addition of oxygen gas into the environment, thorough analyses of bond reactions, droplet morphology and compounds of the synthesized lithium nanoparticles are carried out. With elevated ambient temperature, the droplet substantially expands due to bubble growth and the time required for droplet disruption is shortened, which implies the enhanced strength of microexplosion. Simultaneously, the connection between the lithium and other atoms becomes weak, as evidenced by a decrease in the number of lithium bonds. These give rise to a reduction in the quantity of large-sized lithium agglomerates and simultaneously an increase in the amount of fine lithium nanoparticles. To further clarify the reaction mechanism for a lithium-containing droplet under various ambient conditions, three reaction modes, i.e. , core-shell diffusion-controlled, microexplosion-accelerated and microexplosion-dominated, are distinguished based on the intensity of microexplosion and the quality of synthesized lithium nanoparticles. Fine lithium-containing nanoparticles are expected to be produced in the microexplosion-dominated mode under high temperature conditions.

Electrolyte decomposition and subsequent solid electrolyte interphase (SEI) are considered to be the primary cause of degradation of lithium batteries. We investigate the multiple factors that can affect the reductive decomposition pathways of ethylene carbonate (EC) and SEI formation using reactive molecular dynamics. Our simulations reveal the effects of lithium concentration, simulation temperature, and the imposition of external electric field on the decomposition reaction and pathways, respectively. The comparative results reveal the increasing lithium concentration has a strong influence on EC decomposition and its pathway at each temperature. Also, the increasing temperature and imposition of an external electric field have been found to non-electrochemically and electrochemically modify the decomposition pathways of EC. This study provides insights into not only the SEI chemistry in Li-ion batteries but also that in lithium metal batteries, which can potentially contribute to the design and optimisation of future novel battery materials and electrolyte solutions.

In this study, a series of amine-modified mesoporous silica (AMS)-based epoxy composites with superhydrophobic biomimetic structure surface of Xanthosoma sagittifolium leaves (XSLs) were prepared and applied as anti-corrosion and anti-biofilm coatings. Initially, the AMS was synthesized by the base-catalyzed sol-gel reaction of tetraethoxysilane (TEOS) and triethoxysilane (APTES) through a non-surfactant templating route. Subsequently, a series of AMS-based epoxy composites were prepared by performing the ring-opening polymerization of DGEBA with T-403 in the presence of AMS spheres, followed by characterization through FTIR, TEM, and CA. Furthermore, a nano-casting technique with polydimethylsiloxane (PDMS) as the soft template was utilized to transfer the surface pattern of natural XSLs to AMS-based epoxy composites, leading to the formation of AMS-based epoxy composites with biomimetic structure. From a hydrophilic CA of 69°, the surface of non-biomimetic epoxy significantly increased to 152° upon introducing XSL surface structure to the AMS-based epoxy composites. Based on the standard electrochemical anti-corrosion and anti-biofilm measurements, the superhydrophobic BEAMS3 composite was found to exhibit a remarkable anti-corrosion efficiency of ~99% and antimicrobial efficacy of 82% as compared to that of hydrophilic epoxy coatings.

Background: Physical frailty is an important issue in aging societies. Three models of physical frailty assessment, the 5-Item fatigue, resistance, ambulation, illness and loss of weight (FRAIL); Cardiovascular Health Study (CHS); and Study of Osteoporotic Fractures (SOF) indices, have been regularly used in clinical and research studies. However, no previous studies have investigated the predictive ability of machine learning (ML) for physical frailty assessment. The aim was to use two ML algorithms, random forest (RF) and extreme gradient boosting (XGBoost), to predict these three physical frailty assessment models., Materials and Methods: Questionnaires regarding demographic characteristics, lifestyle habits, living environment, and physical frailty assessment were answered by 445 participants aged 60 years and above. The RF and XGBoost algorithms were used to assess their scores for the three physical frailty indices. Furthermore, feature importance and Shapley additive explanations (SHAP) were used to determine the important physical frailty factors., Results: The XGBoost algorithm obtained higher accuracy for predicting the three physical frailty indices; the areas under the curve obtained by the XGBoost algorithm for the 5-Item FRAIL, CHS, and SOF indices were 0.84. 0.79, and 0.69, respectively. The feature importance and SHAP of the XGBoost algorithm revealed that systolic blood pressure, diastolic blood pressure, age, and body mass index play important roles in all three physical frailty models., Conclusion: The XGBoost algorithm has a more accurate predictive rate than RF across all three physical frailty assessments. Thus, ML can be a useful tool for the early detection of physical frailty., Competing Interests: The authors declare that the research was conducted in the absence of any commercial or financial relationships that could be construed as a potential conflict of interest., (Copyright © 2024 Yang, Chen, Yang, Dai, Luo, Chen, Chuang and Kuo.)

Chemical looping combustion (CLC) is a promising and novel technology for carbon dioxide (CO 2 ) capture with a relatively low energy consumption and cost. CuO, one of the most attractive oxygen carriers (OCs) for carbon dioxide (CO) oxidation, suffers from sintering and agglomeration during the reduction process. Applying an electric field (EF) may promote the CO oxidation process on the CuO surface, which could mitigate sintering and agglomeration by decreasing operating temperatures with negligible combustion efficiency loss. This study performs density functional theory (DFT) simulations to investigate the effects of EF on the oxidation of CO on the CuO (111) surface. The results indicate that both the orientation and strength of the EF can significantly affect the oxidation characteristics of CO on the CuO (111) surface such as total reaction energy, energy barriers of reactions, CO adsorption, and CO 2 desorption. For the first time, this study reveals the role of EF in enhancing CO oxidation through CLC processes via first-principle calculations. Such findings could provide new strategies to improve the performance of CLC processes., Competing Interests: The authors declare no competing financial interest., (© 2024 The Authors. Published by American Chemical Society.)

Background: Well-being is an important issue in workplace. One of these assessment tools of well-being, Workplace PERMA Profiler, is based on Seligman's five dimensions well-being. Prolonged fatigue may last for a long time, leading a great impact on both employees and enterprises. However, rare studies about the association between well-being and fatigue had been investigated. Our aim is to establish the Chinese version Profiler, and to discovery the association between workplace well-being and fatigue., Methods: The Chinese version was established according to International Society of Pharmacoeconomics and Outcomes Research (ISPOR) task force guidelines. In the study, researchers employed simple random sampling by approaching individuals undergoing health checkups or receiving workplace health services, inviting them to participate in a questionnaire-based interview. Prolonged Fatigue was evaluated by Checklist Individual Strength (CIS). The reliability was evaluated by Cronbach's alphas, Intra-class Correlation Coefficients (ICCs), and measurement errors. Moreover, confirmatory factor analysis and correlational analyses were assessed for the validity., Results: The analyses included 312 Chinese workers. Cronbach's alphas of the Chinese version ranged from 0.69 to 0.93, while the ICC ranged from 0.70 to 0.92. The 5-factor model of confirmatory factor analysis revealed a nearly appropriate fit (χ 2 (82) = 346.560, Comparative Fit Index [CFI] = 0.887, Tucker-Lewis Index [TLI] = 0.855, Root Mean Square Error of Approximation [RMSEA] = 0.114, Standardized Root Mean Square Residual [SRMR] = 0.060). Moreover, the CIS and its four dimensions were significantly and negatively associated with the Positive Emotion, while they are positively associated with Engagement dimension except CIS-Motivation dimension., Conclusion: The Chinese version Workplace PERMA-Profiler indicate nice reliability and validity. Furthermore, all CIS dimensions were negatively influenced by Positive Emotion, while commonly positively associated with Engagement., (© 2024. The Author(s).)

Hydrogen sulfide, a colorless, flammable gas with a distinct rotten egg odor, poses severe health risks in industrial settings. Sensing hydrogen sulfide is crucial for safeguarding worker safety and preventing potential accidents. This study investigated the gas-sensing performance of an electroactive polymer (i.e., polyaniline, PANI) and its composites with active carbon (AC) (i.e., PANI-AC1 and PANI-AC3) toward H 2 S at room temperature. PANI-AC composites-coated IDE gas sensors were fabricated and their capability of detecting H 2 S at concentrations ranging from 1 ppm to 30 ppm was tested. The superior gas-sensing performance of the PANI-AC composites can be attributed to the increased surface area of the materials, which provided increased active sites for doping processes and enhanced the sensing capability of the composites. Specifically, the incorporation of AC in the PANI matrix resulted in a substantial improvement in the doping process, which led to stronger gas-sensing responses with higher repeatability and higher stability toward H 2 S compared to the neat PANI-coated IDE sensor. Furthermore, the as-prepared IDE gas sensor exhibited the best sensing response toward H 2 S at 60% RH. The use of agricultural-waste coconut husk for the synthesis of these high-performance gas-sensing materials promotes sustainable and eco-friendly practices while improving the detection and monitoring of H 2 S gas in industrial settings.

This research aimed to approach relationships between metal mixture in blood and kidney function, tumor necrosis factor alpha (TNF-α) by machine learning. Metals levels were measured by Inductively Couple Plasma Mass Spectrometry in blood from 421 participants. We applied K Nearest Neighbor (KNN), Naive Bayes classifier (NB), Support Vector Machines (SVM), random forest (RF), Gradient Boosting Decision Tree (GBDT), Categorical boosting (CatBoost), eXtreme Gradient Boosting (XGBoost), Whale Optimization-based XGBoost (WXGBoost) to identify the effect of plasma metals, TNF-α, and estimated glomerular filtration rate (eGFR by CKD-EPI equation). We conducted not only toxic metals, lead (Pb), arsenic (As), cadmium (Cd) but also included trace essential metals, selenium (Se), copper (Cu), zinc (Zn), cobalt (Co), to predict the interaction of TNF-α, TNF-α/white blood count, and eGFR. The high average TNF-α level group was observed among subjects with higher Pb, As, Cd, Cu, and Zn levels in blood. No associations were shown between the low and high TNF-α level group in blood Se and Co levels. Those with lower eGFR group had high Pb, As, Cd, Co, Cu, and Zn levels. The crucial predictor of TNF-α level in metals was blood Pb, and then Cd, As, Cu, Se, Zn and Co. The machine learning revealed that As was the major role among predictors of eGFR after feature selection. The levels of kidney function and TNF-α were modified by co-exposure metals. We were able to acquire highest accuracy of over 85% in the multi-metals exposure model. The higher Pb and Zn levels had strongest interaction with declined eGFR. In addition, As and Cd had synergistic with prediction model of TNF-α. We explored the potential of machine learning approaches for predicting health outcomes with multi-metal exposure. XGBoost model added SHAP could give an explicit explanation of individualized and precision risk prediction and insight of the interaction of key features in the multi-metal exposure., Competing Interests: Declaration of Competing Interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2023 The Authors. Published by Elsevier Inc. All rights reserved.)

Synthetic fuels produced from CO 2 show promise in combating climate change. The reverse water gas shift (RWGS) reaction is the key to opening the CO 2 molecule, and CO serves as a versatile intermediate for creating various hydrocarbons. Mo-based catalysts are of great interest for RWGS reactions featured for their stability and strong metal-oxygen interactions. Our study identified Mo defects as the intrinsic origin of the high activity of cluster Mo 2 C for CO 2 -selective hydrogenation. Specifically, we found that defected Mo 2 C clusters supported on nitrogen-doped graphene exhibited exceptional catalytic performance, attaining a reaction rate of 6.3 g CO /g cat /h at 400 °C with over 99% CO selectivity and good stability. Such a catalyst outperformed other Mo-based catalysts and noble metal-based catalysts in terms of facile dissociation of CO 2 , highly selective hydrogenation, and nonbarrier liberation of CO. Our study revealed that as a potential descriptor, the atomic magnetism linearly correlates to the liberation capacity of CO, and Mo defects facilitated product desorption by reducing the magnetization of the adsorption site. On the other hand, the defects were effective in neutralizing the negative charges of surface hydrogen, which is crucial for selective hydrogenation. Finally, we have successfully demonstrated that the combination of a carbon support and the carbonization process synergistically serves as a feasible strategy for creating rich Mo defects, and biochar can be a low-cost alternative option for large-scale applications., Competing Interests: The authors declare no competing financial interest., (© 2023 The Authors. Published by American Chemical Society.)

Carbon dioxide (CO 2 ) electroreduction by metal-nitrogen-doped carbon (MNC) catalysts is a promising and efficient method to mitigate global warming by converting CO 2 molecules to value-added chemicals. In this research, we systematically studied the behaviours of single and dual-atom Cu catalysts during the CO 2 electroreduction process using density functional theory (DFT) calculations. Two structures, i.e. , CuNC-4-pyridine and CuCuNC-4a, were found to be beneficial for C 2 chemical generation with relatively high stabilities. Subsequently, we explored the detailed pathways of key products (CO, HCOOH, CH 3 OH, CH 4 , C 2 H 6 O, C 2 H 4 and C 2 H 6 ) during CO 2 electroreduction on CuNC-4-pyridine and CuCuNC-4a. This research reveals the mechanisms of key product formation during CO 2 electroreduction on CuNC-4-pyridine and CuCuNC-4a, which would provide important insights to guide the design of MNC catalysts with low limiting potentials and high product selectivity.

Broadband wavelength tunable Laguerre-Gaussian (LG) mode with flexibly manipulated topological charge is greatly desired for large-capacity optical communication. However, the operating wavelengths achieved for the current LG modes are significantly restricted either by the emission spectrum of the intracavity gain medium or by the operation wavelengths of mode-conversion or modulation components. Here, broadband wavelength-tunable LG modes with a controllable topological charge are generated based on a random fiber laser (RFL) and a digital micromirror device (DMD). The RFL can produce broadly wavelength-tunable laser emissions spanning from 1044 to 1403 nm with a high spectral purity and an excellent beam quality, benefiting from the cascaded random Raman gain starting from a ytterbium fiber based active gain. A commercially available broadband DMD is then utilized to excite the LG modes with a flexibly tunable topological charge of up to 100 order through the super-pixel wavefront shaping technique. The combination of the RFL and the DMD greatly broadens the operating wavelength region of the LG modes to be achieved, which facilitates the capacity scaling-up in the orbital angular momentum multiplexed optical communication application.

A Zn II 8 L 6 pseudocube containing anthracene-centered ligands, a Zn II 4 L' 4 tetrahedron with a similar side length as the cube, and a trigonal prism Zn II 6 L 3 L' 2 were formed in equilibrium from a common set of subcomponents. Hetero-Diels-Alder reaction with photogenerated singlet oxygen transformed the anthracene-containing "L" ligands into endoperoxide "L O " ones and ultimately drove the integrative self-sorting to form the trigonal prismatic cage Zn II 6 L O 3 L' 2 exclusively. This Zn II 6 L O 3 L' 2 structure lost dioxygen in a retro-Diels-Alder reaction after heating, which resulted in reversion to the initial Zn II 8 L 6 + Zn II 4 L' 4 ⇌ 2 × Zn II 6 L 3 L' 2 equilibrating system. Whereas the Zn II 8 L 6 pseudocube had a cavity too small for guest encapsulation, the Zn II 6 L 3 L' 2 and Zn II 6 L O 3 L' 2 trigonal prisms possessed peanut-shaped internal cavities with two isolated compartments divided by bulky anthracene panels. Guest binding was also observed to drive the equilibrating system toward exclusive formation of the Zn II 6 L 3 L' 2 structure, even in the absence of reaction with singlet oxygen.

In this study, we developed a series of Au/electroactive polyimide (Au/EPI-5) composite for the reduction of 4-nitrophenol (4-NP) to 4-aminophenol (4-AP) using NaBH 4 as a reducing agent at room temperature. The electroactive polyimide (EPI-5) synthesis was performed by chemical imidization of its 4,4'-(4.4'-isopropylidene-diphenoxy) bis (phthalic anhydride) (BSAA) and amino-capped aniline pentamer (ACAP). In addition, prepare different concentrations of Au ions through the in-situ redox reaction of EPI-5 to obtain Au nanoparticles (AuNPs) and anchored on the surface of EPI-5 to form series of Au/EPI-5 composite. Using SEM and HR-TEM confirm the particle size (23-113 nm) of the reduced AuNPs increases with the increase of the concentration. Based on CV studies, the redox capability of as-prepared electroactive materials was found to show an increase trend: 1Au/EPI-5 < 3Au/EPI-5 < 5Au/EPI-5. The series of Au/EPI-5 composites showed good stability and catalytic activity for the reaction of 4-NP to 4-AP. Especially, the 5Au/EPI-5 composite shows the highest catalytic activity when applied for the reduction of 4-NP to 4-AP within 17 min. The rate constant and kinetic activity energy were calculated to be 1.1 × 10 -3 s -1 and 38.9 kJ/mol, respectively. Following a reusability test repeated 10 times, the 5Au/EPI-5 composite maintained a conversion rate higher than 95%. Finally, this study elaborates the mechanism of the catalytic reduction of 4-NP to 4-AP.

Research on the development of flexible silica aerogels (FSAs) has been ongoing due to their excellent thermal insulation, low density, and high elasticity. However, the physical properties of FSAs, such as density, thermal conductivity, mechanical strength, and surface wettability, are highly dependent on the preparation conditions. To achieve the desired properties of FSAs for various applications, it is necessary to develop a method to fine-tune their physical properties. In this paper, two modifiers of methyltrimethoxysilane (MTMS)/trimethylethoxysilane (TMES) were employed to fine-tune the bulk density of a series of flexible silica aerogels (FSAs), reflecting a series of FSAs with fine-tunable physical properties. First, the precursor was synthesized by a click reaction between vinyltrimethoxysilane (VTMS) and 2,2' (ethylenedioxy) diethanethiol (EDDET). The VTMS, EDDET, and the as-prepared precursor were characterized by FT-IR and NMR spectroscopy. Subsequently, the precursor was converted into a series of FSAs (denoted by FSA, FSA-M, and FSA-T) through conventional sol-gel reactions with/without MTMS/TMES. Chemical structures of synthesized FSAs were confirmed by 13 C and 29 Si solid-state NMR spectroscopy. The porous structure of FSAs was identified by BET and SEM, respectively. Physical properties, such as thermal conductivity, mechanical strength, and surface wettability of FSAs were determined by a Hot Disk, durometer/DMA in compression mode, and contact angle measurements, respectively. This study found FSAs containing none, 1 wt%, 5 wt%, and 10 wt% of MTMS increase the density of FSAs from 0.419 g/cm 3 (FSA), 0.423 g/cm 3 (FSA-M1), 0.448 g/cm 3 (FSA-M5), and 0.456 g/cm 3 (FSA-M10). It should be noted that the thermal conductivity, surface hardness, bulk mechanical strength, and hydrophobicity of FSA-Ms of increasing MTMS loading were all found to show a rising trend, while FSA-Ts exhibited lower density. FSA-T10 exhibited lower thermal conductivity, surface hardness, and bulk mechanical strength as compared to FSA. However, it was found to show higher hydrophobicity as compared to that of FSA.

Flame spray pyrolysis (FSP) provides an advantageous synthetic route for LiNi 1- x - y Co x Mn y O 2 (NCM) materials, which are one of the most practical and promising cathode materials for Li-ion batteries. However, a detailed understanding of the NCM nanoparticle formation mechanisms through FSP is lacking. To shed light on the evaporation of NCM precursor droplets in FSP, in this work, we employ classical molecular dynamics (MD) simulations to explore the dynamic evaporation process of nanodroplets composed of metal nitrates (including LiNO 3 , Ni(NO 3 ) 2 , Co(NO 3 ) 2 , and Mn(NO 3 ) 2 as solutes) and water (as solvent) from a microscopic point of view. Quantitative analysis on the evaporation process has been performed by tracking the temporal evolution of key features including the radial distribution of mass density, the radial distribution of number density of metal ions, droplet diameter, and coordination number (CN) of metal ions with oxygen atoms. Our MD simulation results show that during the evaporation of an MNO 3 -containing (M = Li, Ni, Co, or Mn) nanodroplet, Ni 2+ , Co 2+ , and Mn 2+ will precipitate on the droplet surface, forming a solvent-core-solute-shell structure; whereas the distribution of Li + within the evaporating LiNO 3 -containing droplet is more even due to the high diffusivity of Li + compared with other metal ions. For the evaporation of a Ni(NO 3 ) 2 - or Co(NO 3 ) 2 -containing nanodroplet, the temporal evolution of the CN of M-OW (M = Ni or Co; OW represents O atoms from water) suggests a "free H 2 O" evaporation stage, during which both CN of M-OW and CN of M-ON are unchanged with time. Evaporation rate constants at various conditions are extracted by making analogy to the classical D 2 law for droplet evaporation. Unlike Ni or Co, CN of Mn-OW keeps changing with time, yet the temporal evolution of the squared droplet diameter indicates the evaporation rate for a Ni(NO 3 ) 2 -, Co(NO 3 ) 2 -, or Mn(NO 3 ) 2 -containing droplet is hardly affected by the different types of the metal ions.

Chromium(VI) (Cr(VI)), a highly toxic metal ion, generally co-exists with organic pollutants in industrial effluents. The clean and effective technology for water purification is an imperative issue but still a challenging task. A series of Bi 7 O 9 I 3 /g-C 3 N 4 (BOI/CN) composites modified by lignin-derived carbon quantum dots (CQDs) were fabricated by hydrothermal method and applied for synchronous photocatalytic removal of Cr (Ⅵ) and levofloxacin (LEV). With the modification of CQDs in BOI/CN heterojunction, the 0.5-CQD/BOI/CN photocatalyst (0.5% content of CQDs) exhibited stronger light-harvesting capacity, more efficient charge separation, and faster electron transfer. Compared to those of BOI (51.2%), CN (36.8%), and BOI/CN (74.4%), the photoreduction efficiency of Cr(VI) reached up to 100% by 0.5-CQD/BOI/CN under 60 min of light irradiation, together with 94.8% degradation efficiency of LEV. The degradation of LEV was dominantly controlled by active species (•OH and •O 2 - ) identified by electron paramagnetic resonance analysis and free radical trapping experiments. The intermediates of LEV were determined by LC-MS and the possible degradation pathway was speculated in combination with density functional theory calculation, involving defluorination, decarboxylation, quinolone rings opening, and piperazine moieties oxidation reactions. This work provides an advanced strategy for the fabrication of high-efficiency CQDs-based Z-scheme photocatalysts for environmental remediation., Competing Interests: Declaration of Competing Interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2022 Elsevier B.V. All rights reserved.)

In this paper, comparative studies of hydrophilic and hydrophobic mesoporous silica particles (MSPs) on the dielectric properties of their derivative polyester imide (PEI) composite membranes were investigated. A series of hydrophilic and hydrophobic MSPs were synthesized with the base-catalyzed sol-gel process of TEOS, MTMS, and APTES at a distinctive feeding ratio with a non-surfactant template of D-(-)-Fructose as the pore-forming agent. Subsequently, the MSPs were blended with the diamine of APAB, followed by introducing the dianhydride of TAHQ with mechanical stirring for 24 h. The obtained viscous solution was subsequently coated onto a copper foil, 36 μm in thickness, followed by performing thermal imidization at specifically programmed heating. The dielectric constant of the prepared membranes was found to show an obvious trend: PEI containing hydrophilic MSPs > PEI > PEI containing hydrophobic MSPs. Moreover, the higher the loading of hydrophilic MSPs, the higher the value of the dielectric constant and loss tangent. On the contrary, the higher the loading of hydrophobic MSPs, the lower the value of the dielectric constant with an almost unchanged loss tangent.

Hypogonadotropic hypogonadism (HH) is a disease defined by dysfunction of the hypothalamic- pituitary-gonadal hormone axis, leading to low sex hormone levels and impaired fertility. HH with anosmia or hyposmia is known as Kallmann syndrome (KS). Waardenburg syndrome (WS) is a rare autosomal dominant genetic disorder characterized by sensorineural hearing loss and abnormal pigmentation. In this report, we collected the clinical data of a patient with hypogonadotropic hypogonadism and congenital hearing loss of unknown cause. The patient had no obvious secondary sexual characteristics development after puberty, and had a heterozygous deletion (at least 419 kb) in 22q13.1 region (Chr.22:38106433-38525560), which covered the SOX10 gene. The abnormalities were not found in gene sequencing analysis of both the parents and sister of the proband. By summarizing and analyzing the characteristics of this case, we further discussed the molecular biological etiological association between HH and WS type 2. This case also enriches the clinical data of subsequent genetic studies, and provides a reference for the diagnosis and treatment of such diseases.

In this study, electroactive poly (amic acid) (EPAA) and corresponding polyimide (EPI) without or with a sulfonated group (i.e., S-EPAA, and S-EPI) were prepared and applied in electrochemical sensing of ascorbic acid (AA). The electroactive polymers (EAPs) containing EPAA/EPI and S-EPAA/S-EPI were synthesized by using an amine-capped aniline trimer (ACAT) and sulfonated amine-capped aniline trimer (S-ACAT) as an electroactive segment that controlled the redox capability and influenced the degree of sensitivity of the EAPs towards AA. Characterization of the as-prepared EAPs was identified by FTIR spectra. The redox capability of the EAPs was investigated by electrochemical cyclic voltammetric studies. It should be noted that the redox capability of the EAPs was found to show the following trend: S-EPAA > S-EPI > EPAA > EPI. For the electrochemical sensing studies, a sensor constructed from an S-EPAA-modified carbon paste electrode (CPE) demonstrated 2-fold, 1.27-fold, and 1.35-fold higher electro-catalytic activity towards the oxidation of AA, compared to those constructed using a bare CPE, S-EPI-, and EPI/EPAA-modified CPE, respectively. The higher redox capability of S-EPAA-modified CPE exhibited a good electrochemical response towards AA at a low oxidative potential, with good stability and selectivity. Moreover, an electrochemical sensor constructed from S-EPAA-modified CPE was found to reveal better selectivity for a tertiary mixture of AA/DA/UA, as compared to that of EPI-modified, EPAA-modified and S-EPI-modified CPE, based on a series of differential pulse voltammograms.

Sulfonated copolyanilines (SPANs), SPAN-40 and SPAN-75, were prepared and applied in this tissue engineering study. SPAN scaffolds (SPANs) and control group polyaniline (PANI) were synthesized by performing oxidative polymerization. To further research the effects of neuron regeneration, PC12 cells were cultured on as-prepared PANI and SPANs with laminin (La) treatment under electrical stimulation. The effects on PC12 cell differentiation were investigated by controlling the amount of sulfonated groups (-SO 3 H) in the SPAN chain, the electrical stimulation voltage, and the presence or absence of La coating. The adhesion and proliferation of cells increased with the degree of sulfonation; La and electrical stimulation further promoted neuronal cell differentiation as increased neurite length was demonstrated in the micrograph analyses. In summary, the sulfonated copolyaniline coated with La had the best effect on neuronal differentiation under electrical stimulation, suggesting its potential as a substrate for nerve tissue engineering.

Exposure to heavy metals could lead to adverse health effects by oxidative reactions or inflammation. Some essential elements are known as reactors of anti-inflammatory enzymes or coenzymes. The relationship between tumor necrosis factor alpha (TNF-α) and heavy metal exposures was reported. However, the interaction between toxic metals and essential elements in the inflammatory response remains unclear. This study aimed to explore the association between arsenic (As), cadmium (Cd), lead (Pb), cobalt (Co), copper (Cu), selenium (Se), and zinc (Zn) in blood and TNF-α as well as kidney function. We enrolled 421 workers and measured the levels of these seven metals/metalloids and TNF-α in blood; kidney function was calculated by CKD-EPI equation. We applied weighted quantile sum (WQS) regression and group WQS regression to assess the effects of metal/metalloid mixtures to TNF-α and kidney function. We also approached the relationship between metals/metalloids and TNF-α by generalized additive models (GAM). The relationship of the exposure−response curve between Pb level and TNF-α in serum was found significantly non-linear after adjusting covariates (p < 0.001). Within the multiple-metal model, Pb, As, and Zn were associated with increased TNF-α levels with effects dedicated to the mixture of 50%, 31%, and 15%, respectively. Grouped WQS revealed that the essential metal group showed a significantly negative association with TNF-α and kidney function. The toxic metal group found significantly positive associations with TNF-α, serum creatinine, and WBC but not for eGFR. These results suggested Pb, As, Zn, Se, and mixtures may act on TNF-α even through interactive mechanisms. Our findings offer insights into what primary components of metal mixtures affect inflammation and kidney function during co-exposure to metals; however, the mechanisms still need further research.

Ab initio molecular dynamics (AIMD) is an established method for revealing the reactive dynamics of complex systems. However, the high computational cost of AIMD restricts the explorable length and time scales. Here, we develop a fundamentally different approach using molecular dynamics simulations powered by a neural network potential to investigate complex reaction networks. This potential is trained via a workflow combining AIMD and interactive molecular dynamics in virtual reality to accelerate the sampling of rare reactive processes. A panoramic visualization of the complex reaction networks for decomposition of a novel high explosive (ICM-102) is achieved without any predefined reaction coordinates. The study leads to the discovery of new pathways that would be difficult to uncover if established methods were employed. These results highlight the power of neural network-based molecular dynamics simulations in exploring complex reaction mechanisms under extreme conditions at the ab initio level, pushing the limit of theoretical and computational chemistry toward the realism and fidelity of experiments.

Characterizing the key length and energy scales of intermolecular interactions, Lennard-Jones parameters, i.e. , collision diameter and well depth, are prerequisites for predicting transport properties and rate constants of chemical species in dilute gases. Due to anisotropy in molecular structures, Lennard-Jones parameters of many polyatomic molecules are only empirically estimated or even undetermined. This study focuses on determining the effective Lennard-Jones parameters between a polyatomic molecule and a bath gas molecule from interatomic interactions. An iterative search algorithm is developed to find orientation-dependent collision diameters and well depths on intermolecular potential energy surfaces. An orientation-averaging rule based on characteristic variables is proposed to derive the effective parameters. Cross-interaction parameters for twelve hydrocarbons with varying molecular shapes, including long-chain and planar ones, interacting with four bath gases He, Ar, N 2 , and O 2 are predicted and reported. Three-dimensional parametric surfaces are constructed to quantitatively depict molecular anisotropy. Algorithmic complexity analysis and numerical experiments demonstrate that the iterative search algorithm is robust and efficient. By using the latest experimental diffusion data, it is found that the proposed orientation-averaging rule improves the prediction of cross-interaction Lennard-Jones parameters for polyatomic molecules, including for long-chain molecules that challenge the consistency of previous methods. By introducing characteristic variables, the present study shows a new route to determining effective Lennard-Jones parameters for polyatomic molecules.

We present a molecular dynamics simulation study on the effects of sodium chloride addition on stability of a nitrogen bulk nanobubble in water. We find that the lifetime of the bulk nanobubble is extended in the presence of NaCl and reveal the underlying mechanisms. We do not observe spontaneous accumulation or specific arrangement of ions/charges around the nanobubble. Importantly, we quantitatively show that the N 2 molecule selectively diffuses through water molecules rather than pass by any ions after it leaves the nanobubble due to the much weaker water-water interactions than ion-water interactions. The strong ion-water interactions cause hydration effects and disrupt hydrogen bond networks in water, which leave fewer favorable paths for the diffusion of N 2 molecules, and by that reduce the degree of freedom in the dissolution of the nanobubble and prolong its lifetime. These results demonstrate that the hydration of ions plays an important role in stability of the bulk nanobubble by affecting the dynamics of hydrogen bonds and the diffusion properties of the system, which further confirm and interpret the selective diffusion path of N 2 molecules and the extension of lifetime of the nanobubble. The new atomistic insights obtained from the present research could potentially benefit the practical application of bulk nanobubbles.

For a heterogeneous catalytic process, the performance of catalysts could be improved by modifying the active metal with a second element. Determining the enhanced mechanism of the second element is essential to the rational design of catalysts. In this work, Zn was introduced as a second element into Ni/ZrO 2 for CO 2 hydrogenation. In contrast to Ni/ZrO 2 , the selectivity of NiZn/ZrO 2 is observed to shift from CH 4 to CO. A series of structural characterization results reveals that Zn is atomically dispersed in the NiO and ZrO 2 phases as NiZnO x and ZnZrO x , respectively during CO 2 hydrogenation, stabilizing a higher valence state of Ni (Ni δ+ ) under a hydrogenation atmosphere over Ni-O-Zn site and thus promoting the generation of CO. These findings shed light on the O-mediated bimetallic effect of NiZn/ZrO 2 and bring new insight into the rational design of more efficient heterogeneous catalysts., (© 2022 Wiley-VCH GmbH.)

When poisons enter the human body, tumor necrosis factor (TNF-α) will increase and cause damage to tissues through oxidative stress or inflammatory reaction. In previous studies, arsenic (As) has known to cause many health problems. Some studies have shown that As exposure is negatively correlated with estimated glomerular filtration rate (eGFR), or with the prevalence of proteinuria. At present, there are few studies focusing on the effects of As exposure and TNF-α single nucleotide polymorphism (SNP) to eGFR; thus, this study was intended to explore the interactions between TNF-α SNPs and plasma As and their effects on eGFR. A cohort of 500 adults, aged 30 to 70 years, was randomly selected from Taiwan Biobank (TWB). We used the gene chip to screen out seven SNPs of the TNF-α gene and used the results, combined with questionnaires, biochemical tests, and stored plasma samples from the TWB, for the analysis of As by inductively coupled plasma mass spectrometry (ICP-MS). After adjustments for BMI, hypertension, hyperlipidemia, kidney stones, and smoking habits, multiple regression statistics were performed to explore the interaction between SNPs and plasma As with eGFR. In this sample of the general population, plasma As had a significant association with the decline of eGFR (β (SE) = −7.92 (1.70), p < 0.0001). TNF-α gene SNP rs1800629 had the property of regulating TNF-α, which interacts with plasma As; individuals with the AG type had a significantly lower eGFR than those with the GG type, by 9.59 mL/min/1.73 m2 (p < 0.05), which, regarding the dominant model, could infer that the A allele is a risk allele. SNP rs769177 had no interaction with plasma As; however, participants with the TT or TC type had significantly higher eGFR levels than the CC carriers, by 4.02 mL/min/1.73 m2 (p < 0.05). While rs769176 interacted with plasma As, if a person with the TC type had a higher plasma As concentration, that would sustain higher eGFR. This study found that certain SNPs of the TNF-α gene would be robust to the decline of eGFR caused by As exposure. Still, we need further research to confirm the protective regulation mechanism of these SNPs.

As a powerful mesoscale approach, the lattice Boltzmann method (LBM) has been widely used for the numerical study of complex multiphase flows. Recently, Luo et al. [Philos. Trans. R. Soc. A: Math. Phys. Eng. Sci. 379, 20200397 (2021)10.1098/rsta.2020.0397] proposed a unified lattice Boltzmann method (ULBM) to integrate the widely used lattice Boltzmann collision operators into a unified framework. In this study, we incorporate additional features into this ULBM in order to simulate multiphase flow under realistic conditions. A nonorthogonal moment set [Fei et al., Phys. Rev. E 97, 053309 (2018)10.1103/PhysRevE.97.053309] and the entropic-multi-relaxation-time (KBC) lattice Boltzmann model are used to construct the collision operator. An extended combined pseudopotential model is proposed to realize multiphase flow simulation at high-density ratio with tunable surface tension over a wide range. The numerical results indicate that the improved ULBM can significantly decrease the spurious velocities and adjust the surface tension without appreciably changing the density ratio. The ULBM is validated through reproducing various droplet dynamics experiments, such as binary droplet collision and droplet impingement on superhydrophobic surfaces. Finally, the extended ULBM is applied to complex droplet dynamics, including droplet pancake bouncing and droplet splashing. The maximum Weber number and Reynolds number in the simulation reach 800 and 7200, respectively, at a density ratio of 1000. The study demonstrates the generality and versatility of ULBM for incorporating schemes to tackle challenging multiphase problems.

To investigate the risks of herpes zoster (HZ) infection among heterogeneous HbA1C trajectories of patients with newly diagnosed type 2 diabetes, this cohort study used data from the Chang Gung Research Database (CGRD), from the 10-year period of 1 January 2007 to 31 December 2017. We applied group-based trajectory modeling (GBTM) to identify the patterns of HbA1C trajectories, and multiple Cox proportional hazards regressions were used to estimate the hazard ratio (HR) for the risk of HZ infection with adjustment of age, sex, and comorbidities. This study enrolled 121,999 subjects to perform the analysis. The GBTM identified four HbA1C trajectories: 'good control' (58.4%), 'high decreasing' (8.9%), 'moderate control' (25.1%), and 'poor control' (7.6%) with the mean HbA1C of 6.7% (50 mmol/mol), 7.9% (63 mmol/mol), 8.4% (68 mmol/mol), and 10.7% (93 mmol/mol) respectively. The risk of HZ was significantly higher in the poor control with an HR = 1.44 (95% CI 1.26-1.64) after adjustment for confounders and comorbidities. The risk of HZ infection for the high decreasing group (initially poor then rapidly reaching optimal control) was nonsignificant compared to the good control group. In conclusion, the patients with poor glycemic control (mean HbA1C = 10.7%) had the highest risk of HZ infection. The patients with initial hyperglycemia then reaching optimal control could have a lower risk of HZ infection.

Modeling liquid-vapor phase change using the lattice Boltzmann (LB) method has attracted significant attention in recent years. In this paper, we propose an improved three-dimensional thermal multiphase LB model for simulating liquid-vapor phase change. The proposed model has the following features. First, it is still within the framework of the thermal LB method using a temperature distribution function and therefore retains the fundamental advantages of the thermal LB method. Second, in the existing thermal LB models for liquid-vapor phase change, the finite-difference computations of the gradient terms ∇·u and ∇T usually require special treatment at boundary nodes, while in the proposed thermal LB model these two terms are calculated locally. Moreover, in some of the existing thermal LB models, the error term ∂&#95;{t&#95;{0}}(Tu) is eliminated by adding local correction terms to the collision process in the moment space, which causes these thermal LB models to be limited to the D2Q9 lattice in two dimensions and the D3Q15 or D3Q19 lattice in three dimensions. Conversely, the proposed model does not suffer from such an error term and therefore the thermal LB equation can be constructed on the D3Q7 lattice, which simplifies the model and improves the computational efficiency. Numerical simulations are carried out to validate the accuracy and efficiency of the proposed thermal multiphase LB model for simulating liquid-vapor phase change.

The classical D^{2}-Law states that the square of the droplet diameter decreases linearly with time during its evaporation process, i.e., D^{2}(t)=D&#95;{0}^{2}-Kt, where D&#95;{0} is the droplet initial diameter and K is the evaporation constant. Though the law has been widely verified by experiments, considerable deviations are observed in many cases. In this work, a revised theoretical analysis of the single droplet evaporation in finite-size open systems is presented for both two-dimensional (2D) and 3D cases. Our analysis shows that the classical D^{2}-Law is only applicable for 3D large systems (L≫D&#95;{0}, L is the system size), while significant deviations occur for small (L≤5D&#95;{0}) and/or 2D systems. Theoretical solution for the temperature field is also derived. Moreover, we discuss in detail the proper numerical implementation of droplet evaporation in finite-size open systems by the mesoscopic lattice Boltzmann method (LBM). Taking into consideration shrinkage effects and an adaptive pressure boundary condition, droplet evaporation in finite-size 2D/3D systems with density ratio up to 328 within a wide parameter range (K=[0.003,0.18] in lattice units) is simulated, and remarkable agreement with the theoretical solution is achieved, in contrast to previous simulations. The present work provides insights into realistic droplet evaporation phenomena and their numerical modeling using diffuse-interface methods.

The association between lead (Pb) exposure and lower high-density lipoprotein cholesterol (HDL-C) was reported; however, the mechanism was unclear. Our purpose was to investigate the association of Pb, lipid profile, and to study the associated SNPs using a genome-wide association study (GWAS). A total of 511 participants were recruited to check blood Pb levels, lipid profile, and genotypes with Taiwan Biobank version 2.0 (TWB2). Our main result shows that HDL-C was significantly negatively associated with blood Pb levels, adjusted for gender, body mass index (BMI), and potential confounders. In addition, via the TWB2 GWAS, only two SNPs were found, including rs150813626 (single-nucleotide variation in the TWIST2 gene on chromosome 2), and rs1983079 (unclear SNP on chromosome 3). Compared to the rs150813626 GG carriers, the AA and AG carriers were significantly and negatively associated with HDL-C. We analyzed the interaction of rs150813626 SNP and blood Pb, and the HDL-C was consistently and negatively associated with blood Pb, male, BMI, and the rs150813626 AA and AG carriers. Moreover, the rs150813626 AA and blood Pb interaction was significantly and positively associated with HDL-C. In conclusion, the SNPs rs150813626 and rs1983079 were significantly associated with HDL-C in Pb-exposed workers. Furthermore, the interaction of rs150813626 AA and blood Pb had a positive influence on HDL-C. TWIST may inhibit osteoblast maturation, which might relate to bone Pb deposition and calcium metabolism. The mechanism needs more investigation in the future.

The effect of rotation on small-scale characteristics and scaling law in the mixing zone of the three-dimensional turbulent Rayleigh-Taylor instability (RTI) is investigated by the lattice Boltzmann method at small Atwood number. The mixing zone width h(t), the root mean square of small scale fluctuation, the spectra, and the structure functions are obtained to analyze the rotating effect. We mainly focus on the process of the development of plumes and discuss the physical mechanism in the mixing zone in rotating and nonrotating systems. The variation of kinetic energy spectra E&#95;{u} and temperature energy spectra E&#95;{θ} with the dimensionless rotation Ωτ demonstrate the suppression effect of rotation. Two scaling laws between the mixing layer width h(t) and dimensionless time t/τ are obtained at various Coriolis forces(sqrt[h(t)]≃t^{0.9} and sqrt[h(t)]≃t^{0.35}). The rotation increasingly suppresses the growth of the mixing layer width h(t). The velocity and temperature fluctuations are also suppressed by the rotation effect. The relation between the Nusselt number (Nu) and the Rayleigh number (Ra) indicates that the heat transfer is suppressed by the rotation effect in the rotating RT system. The width of the inertial subrange increasingly narrows with increasing Ωτ.

Lignin converted to carbon quantum dots (CQDs) attracts tremendous attention for large-scale production of carbon nanomaterials and value-added disposal of biomass wastes (such as the black liquor from pulping industry and the residue from hydrolysis of biomass). The green synthesis of lignin-derived CQDs is reported via a facile two-step method with the adjustment of acid additives containing N or S. The resulting series of CQDs exhibit bright fluorescence in gradient colors from blue to yellowish green, among which the N, S co-doped CQDs with the addition of 2,4-diaminobenzene sulfonic acid show an optimal fluorescence quantum yield (QY) of 30.5%. The red-shift photoluminescence emission behaviors of these CQDs can be attributed to the increased graphitization degree and reduced optical energy band gaps (2.47 → 2.17 eV) with regard to the incorporation of various heteroatoms. The improved fluorescence QYs are consistent with the variation trend of the increased N/C content in the CQDs. The yellowish green-emissive CQDs with bright fluorescence, strong water solubility, and excellent chemical stability perform well in anti-counterfeiting printing. The promising and sustainable approach for the synthesis of tunable fluorescent CQDs exhibits the value-added utilization of lignin for the fluorescence ink production.

In this work, we develop a unified lattice Boltzmann model (ULBM) framework that can seamlessly integrate the widely used lattice Boltzmann collision operators, including the Bhatnagar-Gross-Krook or single-relation-time, multiple-relaxation-time, central-moment or cascaded lattice Boltzmann method and multiple entropic operators (KBC). Such a framework clarifies the relations among the existing collision operators and greatly facilitates model comparison and development as well as coding. Importantly, any LB model or treatment constructed for a specific collision operator could be easily adopted by other operators. We demonstrate the flexibility and power of the ULBM framework through three multiphase flow problems: the rheology of an emulsion, splashing of a droplet on a liquid film and dynamics of pool boiling. Further exploration of ULBM for a wide variety of phenomena would be both realistic and beneficial, making the LBM more accessible to non-specialists. This article is part of the theme issue 'Progress in mesoscale methods for fluid dynamics simulation'.

Aluminum (Al) toxicity is related to renal failure and the failure of other systems. Although there were some genome-wide association studies (GWAS) in Australia and England, there were no GWAS about Han Chinese to our knowledge. Thus, this research focused on using whole genomic genotypes from the Taiwan Biobank for exploring the association between Al concentrations in plasma and renal function. Participants, who underwent questionnaire interviews, biomarkers, and genotyping, were from the Taiwan Biobank database. Then, we measured their plasma Al concentrations with ICP-MS in the laboratory at Kaohsiung Medical University. We used this data to link genome-wide association (GWA) tests while looking for candidate genes and associated plasma Al concentration to renal function. Furthermore, we examined the path relationship between Single Nucleotide Polymorphisms (SNPs), Al concentrations, and estimated glomerular filtration rates (eGFR) through the mediation analysis with 3000 replication bootstraps. Following the principles of GWAS, we focused on three SNPs within the dipeptidyl peptidase-like protein 6 ( DPP6 ) gene in chromosome 7, rs10224371, rs2316242, and rs10268004, respectively. The results of the mediation analysis showed that all of the selected SNPs have indirectly affected eGFR through a mediation of Al concentrations. Our analysis revealed the association between DPP6 SNPs, plasma Al concentrations, and eGFR. However, further longitudinal studies and research on mechanism are in need. Our analysis was still be the first study that explored the association between the DPP6 , SNPs, and Al in plasma affecting eGFR.

The results of many studies indicate that cadmium (Cd) exposure is harmful to humans, with the proximal tubule of the kidney being the main target of Cd accumulation and toxicity. Studies have also shown that Cd has the effect of activating the pathway of epidermal growth factor receptor (EGFR) signaling and cell growth. The EGFR is a family of transmembrane receptors, which are widely expressed in the human kidney. The aim of this study was to investigate the kidney function estimated glomerular filtration rate (eGFR), and its relationship with plasma Cd level and EGFR gene polymorphism. Using data from Academia Sinica Taiwan biobank, 489 subjects aged 30-70 years were analyzed. The demographic characteristics was determined from questionnaires, and biological sampling of urine and blood was determined from physical examination. Kidney function was assessed by the eGFR with CKD-EPI formula. Plasma Cd (ug/L) was measured by inductively coupled plasma mass spectrometry. A total of 97 single-nucleotide polymorphisms (SNPs) were identified in the EGFR on the Taiwan biobank chip, however 4 SNPs did not pass the quality control. Multiple regression analyses were performed to achieve the study aim. The mean (±SD) plasma Cd level of the study subjects was 0.02 (±0.008) ug/L. After adjusting for confounding variables, rs13244925 AA, rs6948867 AA, rs35891645 TT and rs6593214 AA types had higher eGFR (4.89 mL/min/1.73 m 2 ( p = 0.035), 5.54 mL/min/1.73 m 2 ( p = 0.03), 4.96 mL/min/1.73 m 2 ( p = 0.048) and 5.16 mL/min/1.73 m 2 ( p = 0.048), respectively). Plasma cadmium and rs845555 had an interactive effect on eGFR. In conclusion, EGFR polymorphisms could be modifiers of Cd kidney toxicity, in which rs13244925 AA, rs6948867 AA, rs35891645 TT and rs6593214 AA may be protective, and Cd interacting with rs845555 may affect kidney function.

With the escalating global prevalence of metabolic syndrome (MetS), it is crucial to detect the high-risk population early and to prevent chronic diseases. Exposure to various metals has been indicated to promote MetS, but the findings were controversial, and the effect of genetic modification was not considered. Epidermal growth factor receptor (EGFR) was proposed to be involved in the pathway of metabolic disorders, and tumor necrotic factor-α (TNF-α) was regarded as an early inflammatory biomarker for MetS. This research aimed to analyze the impact of EGFR and TNF-α gene polymorphisms on the prevalence of MetS under environmental or occupational exposure to metals. We gathered data from 376 metal industrial workers and 639 non-metal workers, including physical parameters, biochemical data, and plasma concentrations of six metals. According to the genomic database of Taiwan Biobank, 23 single nucleotide polymorphisms (SNPs) on EGFR gene and 6 SNPs on TNF-α gene were incorporated in our research. We applied multivariable logistic regression to analyze the probability of MetS with various SNPs and metals. Our study revealed some susceptible and protective EGFR and TNF-α genotypes under excessive exposure to cobalt, zinc, selenium, and lead. Thus, we remind the high-risk population of taking measures to prevent MetS.

Exposure to metals may be associated with renal function impairment, but the effect modified by genetic polymorphisms was not considered in most studies. Epidermal growth factor receptor (EGFR) and tumor necrotic factor-α (TNF-α) play important roles in renal hemodynamics, and they have been reported to be associated with some renal diseases. The aim of our research is to explore whether genetic variations in EGFR and TNF-α have influence on renal function under exposure to various metals. This cross-sectional study consisted of 376 metal industrial workers, 396 participants of Taiwan Biobank, and 231 volunteers of health examinations. We identified 23 single nucleotide polymorphisms (SNPs) on the EGFR gene and 6 SNPs on the TNF-α gene, and we also measured their plasma concentration of cobalt, copper, zinc, selenium, arsenic, and lead. Multiple regression analysis was applied to investigate the association between various SNPs, metals, and renal function. Our results revealed some protective and susceptible genotypes under occupational or environmental exposure to metals. The individuals carrying EGFR rs2280653 GG might have declined renal function under excessive exposure to selenium, and those with EGFR rs3823585 CC, rs12671550 CC, and rs4947986 GG genotypes might be susceptible to lead nephrotoxicity. We suggest the high-risk population to prevent renal diseases.

Endothelial glycocalyx (EG) is a forest-like structure, covering the lumen side of blood vessel walls. EG is exposed to the mechanical forces of blood flow, mainly shear, and closely associated with vascular regulation, health, diseases, and therapies. One hallmark function of the EG is mechanotransduction, which means the EG senses the mechanical signals from the blood flow and then transmits the signals into the cells. Using numerical modelling methods or in silico experiments to investigate EG-related topics has gained increasing momentum in recent years, thanks to tremendous progress in supercomputing. Numerical modelling and simulation allows certain very specific or even extreme conditions to be fulfilled, which provides new insights and complements experimental observations. This mini review examines the application of numerical methods in EG-related studies, focusing on how computer simulation contributes to the understanding of EG as a mechanotransducer. The numerical methods covered in this review include macroscopic (i.e., continuum-based), mesoscopic [e.g., lattice Boltzmann method (LBM) and dissipative particle dynamics (DPD)] and microscopic [e.g., molecular dynamics (MD) and Monte Carlo (MC) methods]. Accounting for the emerging trends in artificial intelligence and the advent of exascale computing, the future of numerical simulation for EG-related problems is also contemplated., Competing Interests: The authors declare that the research was conducted in the absence of any commercial or financial relationships that could be construed as a potential conflict of interest., (Copyright © 2021 Jiang, Luo and Ventikos.)

Vascular endothelial cells and circulating red blood cell (RBC) surfaces are both covered by a layer of bushy glycocalyx. The interplay between these glycocalyx layers is hardly measurable and insufficiently understood. This study aims to investigate and qualify the possible interactions between the glycocalyces of RBCs and endothelial cells using mathematical modeling and numerical simulation. Dissipative particle dynamics (DPD) simulations are conducted to investigate the response of the endothelial glycocalyx (EG) to varying ambient conditions. A two-compartment model including EG and flow and a three-compartment model comprising EG, RBC glycocalyx, and flow are established. The two-compartment analysis shows that a relatively fast flow is associated with a predominantly bending motion of the EG, whereas oscillatory motions are predominant in a relatively slow flow. Results show that circulating RBCs cause the contactless deformation of EG. Its deformation is dependent on the chain layout, chain length, bending stiffness, RBC-to-EG distance, and RBC velocities. Specifically, shorter EG chains or RBC-to-EG distance leads to greater relative deflections of EG. Deformation of EG is enhanced when the EG chains are rarefied or RBCs move faster. The bending stiffness maintains stretching conformation of EG. Moreover, a compact EG chain layout and shedding EG chains disturb the neighboring flow field, causing disordered flow velocity distributions. In contrast, the movement of EG chains on RBC surfaces exerts a marginal driving force on RBCs. The DPD method is used for the first time, to our knowledge, in the three-compartment system to explore the cross talk between EG and RBC glycocalyx. This study suggests that RBCs drive the EG deformation via the near-field flow, whereas marginal propulsion of RBCs by the EG is observed. These new, to our knowledge, findings provide a new angle to understand the roles of glycocalyx in mechanotransduction and microvascular permeability and their perturbations under idealized pathophysiologic conditions associated with EG degradation., (Crown Copyright © 2021. Published by Elsevier Inc. All rights reserved.)

A multiple-relaxation-time discrete Boltzmann model (DBM) is proposed for multicomponent mixtures, where compressible, hydrodynamic, and thermodynamic nonequilibrium effects are taken into account. It allows the specific heat ratio and the Prandtl number to be adjustable, and is suitable for both low and high speed fluid flows. From the physical side, besides being consistent with the multicomponent Navier-Stokes equations, Fick's law, and Stefan-Maxwell diffusion equation in the hydrodynamic limit, the DBM provides more kinetic information about the nonequilibrium effects. The physical capability of DBM to describe the nonequilibrium flows, beyond the Navier-Stokes representation, enables the study of the entropy production mechanism in complex flows, especially in multicomponent mixtures. Moreover, the current kinetic model is employed to investigate nonequilibrium behaviors of the compressible Kelvin-Helmholtz instability (KHI). The entropy of mixing, the mixing area, the mixing width, the kinetic and internal energies, and the maximum and minimum temperatures are investigated during the dynamic KHI process. It is found that the mixing degree and fluid flow are similar in the KHI process for cases with various thermal conductivity and initial temperature configurations, while the maximum and minimum temperatures show different trends in cases with or without initial temperature gradients. Physically, both heat conduction and temperature exert slight influences on the formation and evolution of the KHI morphological structure.

In the present research, the sodium ion transport across the endothelial glycocalyx layer (EGL) under an imposed electric field is investigated, for the first time, using a series of molecular dynamics simulations. The electric field is perpendicularly imposed on the EGL with varying strengths. The sodium ion molarity difference between the inner and outer layers of EGL, Δc, is used to quantify the sodium transport in the presence of the negatively charged glycocalyx sugar chains. Results suggest that a weak electric field increases Δc, regardless of whether the electric field is imposed perpendicularly inward or outward. By contrast, a strong electric field drives sodium ions to travel in the same orientation as the electric field. Scrutiny of the charge distribution of the glycocalyx sugar chains suggests that the electric field modifies the spatial layouts of glycocalyx atoms as it drives the transport of sodium ions. The modification in glycocalyx layouts further changes the inter-molecular interactions between glycocalyx sugar chains and sodium ions, thereby limiting the electric field control of ion transport. The sodium ions, in turn, alter the apparent bending stiffness of glycocalyx. Moreover, the negative charges of the glycocalyx sugar chains play an important role in maintaining structural stability of endothelial glycocalyx. Based on the findings, a hypothesis is proposed regarding the existence of a strength threshold of the electric field in controlling charged particles in the endothelium, which offers an alternative explanation for contrasting results in previous experimental observations.

Lignin was isolated from wheat straw via organosolv process and further transferred to monophenolic compounds via oxidative conversion. Wheat straw lignin (WSL) with purity at 91.4 wt% was acquired in the presence of heterogeneous and recyclable catalyst of Amberlyst-45. WSL was characterized by infrared spectrometer (IR), nuclear magnetic resonance spectroscopy (NMR) including 1 H NMR and 13 C NMR spectra. The results showed that WSL possesses typical syringyl (S), guaiacyl (G), and p -hydroxyphenyl (H) units, and it is mainly composed of S and G units. The product distribution was dependent on the composition of WSL. Derivatives from S and G units were found to be the main products. The oxidative conversion of WSL was performed by varying oxidant and catalyst. Both the formation of monophenolic compounds and aromatic aldehydes were enhanced by combining oxidants and catalysts. The composite catalyst composed of NaOH/NaAlO 2 was effective for the oxidation of WSL in the presence of nitrobenzene and atmospheric pressure air. The total yield of monophenolic compounds reached up 18.1%, and yields at 6.3 and 5.7% for syringaldehyde and vanillin were achieved, respectively., Competing Interests: All authors declare no conflicts of interest., (© 2020 The Authors. Food Science & Nutrition published by Wiley Periodicals LLC.)

Volatile organic compounds (VOCs) have attracted world-wide attention regarding their serious hazards on ecological environment and human health. Industrial processes such as fossil fuel combustion, petrochemicals, painting, coatings, pesticides, plastics, contributed to the large proportion of anthropogenic VOCs emission. Destructive methods (catalysis oxidation and biofiltration) and recovery methods (absorption, adsorption, condensation and membrane separation) have been developed for VOCs removal. Adsorption is established as one of the most promising strategies for VOCs abatement thanks to its characteristics of cost-effectiveness, simplicity and low energy consumption. The prominent progress in VOCs adsorption by different kinds of porous materials (such as carbon-based materials, oxygen-contained materials, organic polymers and composites is carefully summarized in this work, concerning the mechanism of adsorbate-adsorbent interactions, modification methods for the mentioned porous materials, and enhancement of VOCs adsorption capacity. This overview is to provide a comprehensive understanding of VOCs adsorption mechanisms and up-to-date progress of modification technologies for different porous materials., Competing Interests: Declaration of Competing Interest The authors declare no competing financial interest., (Copyright © 2020 Elsevier B.V. All rights reserved.)