bluuebunny/crossref_metadata_2025_split huggingface dataset:
Diamine based water‐lean CO2 solvent with extra high cyclic capacity and low viscosity
Authors: Xu Yanjie , Fang Mengxiang , Yang Qi , Xia Zhixiang , Yu Hai , Wang Tao , Chen Kexian , Puxty Graeme 
Published: August 2021

AbstractThe industrial application of emerging water‐lean solvents to CO2 capture from flue gas is challenged by their high viscosity. In this work, we report a novel water‐lean CO2 solvent which possesses lower viscosity and higher CO2 cyclic capacity than other water‐lean solvents reported in the literature. The new solvent consists of N, N‐dimethyl‐1, 2‐ethanediamine (DMEDA), physical cosolvent N‐methyl‐2‐pyrrolidone (NMP) and up to 15% water (named ENH). We evaluated the effect of the solvent composition on the viscosity, CO2 cyclic capacity and regeneration energy of ENH and compared it with the reference monoethanolamine (MEA) based solvents. It was found that ENH containing 5% H2O (ENH‐5%H2O) with a CO2 loading of 0.767 mol CO2·mol amine–1 had a viscosity of 7.603 mPa·S at 40 ˚C, which was comparable with that of traditional blended amines. Excellent cyclic capacity performance was also observed, with ENH‐5% H2O showing a 140% improvement compared to aqueous MEA. Regeneration energy of ENH‐5% H2O was estimated to be 2.418 GJ·tCO2–1 which is 36% lower than the 30 wt. % aqueous MEA solvent. © 2021 Society of Chemical Industry and John Wiley & Sons, Ltd.
Impact of exposure to brine/CO2 on the mechanical and transport properties of the Mt. Simon Sandstone
Authors: Sun Lin , Jessen Kristian , Tsotsis Theodore T. 
Published: August 2021

AbstractWhen sandstone rocks are exposed to CO2‐saturated brine, their transport and mechanical properties can, potentially, change due to chemical reactions as a result of such exposure. This paper investigates changes in the flow‐through characteristics, porosity, and the mechanical properties of Mt. Simon Sandstone samples caused by such exposure to brine/CO2. A core, extracted from the Mt. Simon formation, was first characterized for its porosity and relevant transport properties, and it was then aged for over 500 hr in CO2‐saturated brine at formation‐relevant pressure, temperature, and confining stress conditions. The deformation of the sample was measured in situ during aging via strain gauges attached to the core's surface. Following the aging experiment, the sample's porosity and transport properties were again analyzed. Our experiments show that both the porosity and permeability of the Mt. Simon sandstone sample increase due to exposure to brine/CO2, with the impact on permeability being more significant. The deformation measurements employing strain gauges indicate a weakening of the core material. Analysis of the composition of the brine at the conclusion of the testing reveals changes, specifically, an increase in the concentration of several of the cations. These changes are indicative of mineral/clay dissolution, consistent with the porosity, permeability, and strain gauge measurements. © 2021 Society of Chemical Industry and John Wiley & Sons, Ltd.
Engaging older adults in an online physical activity programme to improve cognition: A qualitative study
Authors: Ritchie Sarah , Lawrence Vanessa , Jones Jacky , Corbett Anne 
Published: August 2021

AbstractObjectivesMaintaining physical activity is a modifiable risk factor for dementia. However, older adults do not routinely meet activity guidelines. Online interventions offer a means of engaging with this group and overcoming barriers to physical activity, particularly in the context of a global pandemic where people have become accustomed to at‐home and digital living. This study explored the factors which maximise engagement in an online programme to promote physical activity.MethodsA qualitative study was conducted with adults aged 50 and over, recruited through the online UK PROTECT study cohort. Four focus groups (n = 21) examined key contributors to engagement with a digital programme to promote physical activity. Iterative Categorisation was utilised to identify categories and themes of the focus group data. Semi‐structured interviews were also conducted (n = 5) in which participants were asked to comment on a concept‐stage online intervention.ResultsFour key themes emerged from focus group data: interaction at the fore, incentives as foundations, fitting around me and identity is critical. The semi‐structured interviews identified key areas of programme acceptability and specific needs for enhancing engagement.ConclusionsOlder adults are open to using online physical activity programmes. Any intervention must be tailored to individual usability preferences and encompass fitness, health and lifestyle needs of older adults. The conceptual‐stage intervention used in this study was found to be acceptable, with key changes needed to maximise engagement.
Orientational changes of white matter fibers in Alzheimer's disease and amnestic mild cognitive impairment
Authors: Zhao Haichao , Cheng Jian , Liu Tao , Jiang Jiyang , Koch Forrest , Sachdev Perminder S. , Basser Peter J. , Wen Wei ,   for the Alzheimer's Disease Neuroimaging Initiative
Published: August 2021

AbstractWhite matter abnormalities represent early neuropathological events in neurodegenerative diseases such as Alzheimer's disease (AD), investigating these white matter alterations would likely provide valuable insights into pathological changes over the course of AD. Using a novel mathematical framework called “Director Field Analysis” (DFA), we investigated the geometric microstructural properties (i.e., splay, bend, twist, and total distortion) in the orientation of white matter fibers in AD, amnestic mild cognitive impairment (aMCI), and cognitively normal (CN) individuals from the Alzheimer's Disease Neuroimaging Initiative 2 database. Results revealed that AD patients had extensive orientational changes in the bilateral anterior thalamic radiation, corticospinal tract, inferior and superior longitudinal fasciculus, inferior fronto‐occipital fasciculus, and uncinate fasciculus in comparison with CN. We postulate that these orientational changes of white matter fibers may be partially caused by the expansion of lateral ventricle, white matter atrophy, and gray matter atrophy in AD. In contrast, aMCI individuals showed subtle orientational changes in the left inferior longitudinal fasciculus and right uncinate fasciculus, which showed a significant association with the cognitive performance, suggesting that these regions may be preferential vulnerable to breakdown by neurodegenerative brain disorders, thereby resulting in the patients' cognitive impairment. To our knowledge, this article is the first to examine geometric microstructural changes in the orientation of white matter fibers in AD and aMCI. Our findings demonstrate that the orientational information of white matter fibers could provide novel insight into the underlying biological and pathological changes in AD and aMCI.
Thermosalience of 1,2,4,5‐Tetrachlorobenzene
Authors: Karothu Durga Prasad , Naumov Panče 
Published: August 2021

AbstractCrystals undergoing a thermosalient phase transition are capable of small and cooperative rearrangement of their structural units that is converted into rapid and readily observable crystal shape transformation, ballistic events, and/or progression in space. This amplification of dynamics from molecular to macroscopic scale is attractive for fast and efficient conversion of heat into mechanical work in devices such as micromechanical actuators. By using microscopic, thermal and structural analysis here we demonstrate the thermosalient effect in single crystals of 1,2,4,5‐tetrachlorobenzene (TCB), an analogue of the well‐known thermosalient tetrabromo compound. It is shown that TCB crystals are reversibly thermosalient when they transition between two solid phases, labeled forms I and II, however contrary to the tetrabromo compound which is thermosalient above room temperature, the effect occurs below room temperature. Comparison of the structures of the two phases shows that, similar to other thermosalient solids, the two phases of TCB feature identical sheet motif of molecules in their structures, and the transition is governed by subtle changes in the orientation of molecules which are held together by π‐π and weak Cl⋅⋅⋅Cl interactions. This structural perturbation generates strain within the crystal and the sudden release of the accumulated strain results in crystal motion.
m6A transferase KIAA1429‐stabilized LINC00958 accelerates gastric cancer aerobic glycolysis through targeting GLUT1
Authors: Yang Desheng , Chang Shuang , Li Fuchun , Ma Mingxiao , Yang Jiayao , Lv Xun , Huangfu Luxin , Jia Changhe 
Published: August 2021

AbstractEmerging evidence has demonstrated that N6‐methyladenosine (m6A) and long noncoding RNAs (lncRNAs) are both crucial regulators in gastric cancer (GC) tumorigenesis. However, the interaction of m6A and lncRNAs in GC progression are still unclear. Here, our team discovered that lncRNA LINC00958 expression up‐regulated in GC tissue and cells. Clinically, high‐expression of LINC00958 was clinically correlated to lower survival of GC patients. Functionally, in vitro assays demonstrated that LINC00958 promoted the GC cells' aerobic glycolysis. Mechanistically, methylated RNA immunoprecipitation sequencing (MeRIP‐Seq) found that there were m6A‐modificated sites in LINC00958, and moreover m6A methyltransferase KIAA1429 catalyzed the m6A modification on LINC00958 loci. Moreover, LINC00958 interacted with GLUT1 mRNA via the m6A‐dependent manner to enhance GLUT1 mRNA transcript stability, thereby positively regulating the aerobic glycolysis of GC. In conclusion, our findings reveal the function and mechanism of KIAA1429‐induced LINC00958 in GC, delineating novel understanding of m6A‐lncRNA in cancer biology.
Combining machine learning and quantum mechanics yields more chemically aware molecular descriptors for medicinal chemistry applications
Authors: Tortorella Sara , Carosati Emanuele , Sorbi Giulia , Bocci Giovanni , Cross Simon , Cruciani Gabriele , Storchi Loriano 
Published: August 2021

AbstractMolecular interaction fields (MIFs), describing molecules in terms of their ability to interact with any chemical entity, are one of the most established and versatile concepts in drug discovery. Improvement of this molecular description is highly desirable for in silico drug discovery and medicinal chemistry applications. In this work, we revised a well‐established molecular mechanics' force field and applied a hybrid quantum mechanics and machine learning approach to parametrize the hydrogen‐bonding (HB) potentials of small molecules, improving this aspect of the molecular description. Approximately 66,000 molecules were chosen from available drug databases and subjected to density functional theory calculations (DFT). For each atom, the molecular electrostatic potential (EP) was extracted and used to derive new HB energy contributions; this was subsequently combined with a fingerprint‐based description of the structural environment via partial least squares modeling, enabling the new potentials to be used for molecules outside of the training set. We demonstrate that parameter prediction for molecules outside of the training set correlates with their DFT‐derived EP, and that there is correlation of the new potentials with hydrogen‐bond acidity and basicity scales. We show the newly derived MIFs vary in strength for various ring substitution in accordance with chemical intuition. Finally, we report that this derived parameter, when extended to non‐HB atoms, can also be used to estimate sites of reaction.
Interference with long noncoding RNA SNHG3 alleviates cerebral ischemia-reperfusion injury by inhibiting microglial activation
Authors: Huang Dezhang , Cao Yanbin , Zu Tingting , Ju Jianghua 
Published: August 2021

AbstractNeuroinflammation plays a strong part in cerebral ischemia-reperfusion injury, and microglial activation is regarded as a marker for neuroinflammation. Long noncoding RNA small nucleolar RNA host gene 3 (lncRNA SNHG3) is heavily expressed in cerebral ischemia-reperfusion models, but its mechanism is rarely studied. This study aims to explore whether SNHG3 is involved in cerebral ischemia-reperfusion injury by promoting microglial activation and inflammatory factor secretion. Activation of microglia was induced through oxygen-glucose deprivation/reoxygenation (OGD/R) or LPS and the cerebral ischemia-reperfusion injury in mice was induced by transient middle cerebral artery occlusion (tMCAO). Levels of SNHG3, IL-6, and TNF-α were determined by quantitative real-time PCR. Immunofluorescence was used for the detection of Iba-1 expression. Western blot was carried out for the detection of Iba-1 and histone deacetylase 3 (HDAC3) protein levels. An ELISA was performed to detect TNF-α and IL-6 levels. RNA pull-down, RNA immunoprecipitation, and co-Immunoprecipitation assays were conducted to detect the binding between SNHG3 and HDAC3. A H&E staining assay was applied to observe pathologic changes. Microglial activation was observed with immunohistochemistry. Levels of SNHG3, microglial activation marker Iba-1, proinflammatory factors (TNF-α and IL-6) were highly expressed in cell models (treated with OGD/R or LPS) and mouse models (tMCAO). Besides, SNHG3 could bind to HDAC3 and promote its expression. Through further study, we found that SNHG3 could stabilize the protein levels of HDAC3 and inhibit the ubiquitination of HDAC3. Furthermore, interference with SNHG3 down-regulated the levels of HDAC3, Iba-1, TNF-α, and IL-6, whereas the overexpression of HDAC3 reversed the results. The H&E staining assay demonstrated that the condition of vacuoles of different sizes, uneven cytoplasmic staining, and inflammatory infiltration in the brain tissue was improved by interference with SNHG3. The immunohistochemistry result showed that microglial activation marker Iba-1 was increased in the shRNA-SNHG3 group, indicating that interference with SNHG3 inhibited the activation of microglia in the brain. LncRNA SNHG3 aggravated cerebral ischemia-reperfusion injury by promoting the activation of microglia, increasing the levels of HDAC3, and the secretion of inflammatory factors.
A simple method for predicting alkane‐water partition coefficients of surfactants
Authors: Sevastos Apostolos A. , Baker Christopher M. , Taylor Philip 
Published: August 2021

AbstractAlkane/water (logPalk) partitioning systems are gaining relevance in applied surfactant science but there is still a challenge to calculate logPalk values for surfactants. In this contribution, a simple method of calculating logPalk at sub‐micellar concentrations for a wide range of nonionic surfactants is presented, using a linear combination of octanol/water partition and hydrogen‐bonding contribution parameters of surfactants. These two parameters can be easily calculated using many commercial or open‐access software packages. The model requires a critical folding chain length factor to account for entropic effects arising from conformational behavior of the ethylene‐oxide chain for alcohol ethoxylate surfactants. This observation is substantiated by conducting a conformational lipophilicity study by molecular dynamics simulations of two alkylphenol ethoxylates as model surfactants. Polydispersity is not seen as a major factor in calculating the logPalk of surfactants. The model is shown to outperform previously published methods and can be applied directly in surfactant research and regulatory submissions when experimental data are not available.
Spatiotemporal variation indicators for vegetation landscape stability and processes monitoring of semiarid grassland coal mine areas
Authors: Feng Haibo , Zhou Jianwei , Zhou Aiguo , Xu Hengli , Su Danhui , Han Xu 
Published: August 2021

AbstractTerrestrial ecosystems are always changing due to natural and anthropogenic factors. Many studies have described the changes through landscape indicators, but landscape stability and processes are considered less in existing studies. Therefore, it is essential to establish effective indicators to detect the landscape changes and stability. In this study, three indicators were proposed to characterize the vegetation landscape stability and processes based on the system fluctuation and stability theory, which were applied to a typical semiarid grassland coal mine region. The indicators were calculated based on the normalized difference vegetation index (NDVI) time‐series data griding, which characterized the NDVI central tendency, heterogeneity, and relative fluctuation in each grid through spatio‐temporal analysis. The study has confirmed that the dynamic process and stability of each landscape type identified through the three indicators were in good agreement with the on‐site conditions. Firstly, the natural grassland was in a macro‐stable state generally. Secondly, partial regions associated with open‐pit mining regions were identified as severe disturbance regions, with grassland entirely replaced by the bare land, while the grasslands surrounding were identified as mild disturbance regions, with the stability decreasing. Finally, the surface subsidence was characterized by ground surface deformation and fracture, which causes mild disturbance to the grassland landscape. However, the surface collapse, characterized by subsidence pits, has always caused grassland instability. Moreover, the reclaimed grassland is prone to deterioration and lack of stability under severe natural conditions such as drought. We suggest this study could be used to identify the stability and dynamic trend of grassland landscape.
Changes in water‐extractable organic matter in tropical forest and agricultural soils as detected by the DRIFT spectroscopy technique
Authors: da Silva Silézio F. , Spaccini Riccardo , Mazzei Pierluigi , de Rezende Carlos Eduardo , Canellas Luciano P. 
Published: August 2021

AbstractWater‐extractable organic matter (WEOM) drives many fundamental functions which determine soil equilibria, acting as a useful probe to highlight the effect of land management on overall C cycling. The ecological importance of WEOM is emphasized in tropical environments characterized by humid climate and short OC turnover. The low OC concentration and the physical–chemical conditions associated to water dissolved compounds determine an analytical issue for the characterization of WEOM. The present experiment aimed to test the diffuse reflectance infrared Fourier transformation (DRIFT) spectroscopy as a rapid tool to evaluate the dynamic of WEOM in tropical soils under different soil organic matter (SOM) managements. The influence of SOM composition on WEOM fraction was evaluated in a laboratory incubation of two tropical soils treated with different organic amendments. The superficial layers of forest and sugarcane Ultisol were incubated for 1 year with 10 mg C g−1 soil of litter from either native tropical forest or sugarcane crop residues. The sugarcane residues promoted a fast increase of dissolved organic carbon (DOC) followed by a subsequent decrease in both soils, whereas the soils amended with forest litter showed DOC dynamics similar to control samples. The DRIFT analysis unveiled changes in the chemical profile of WEOM mainly reflected on the preservation of dissolved hydrophobic compounds. The results indicate the DRIFT technique as an efficient tool to monitor the chemical changes of WEOM f as related to soil use and organic inputs, and to support a comprehensive understanding of the interaction of WEOM in agro‐ecological and environmental processes.
Methylcellulose/Polymethyl Methacrylate/Al2O3 Composite Polymer Matrix towards Ni‐Rich Cathode/Lithium Metal Battery
Authors: Zhang Xun , Sun Yiming , Yin Xiuping , Ma Yue , Zhang Lianqi , Wang Defa 
Published: August 2021

AbstractGel polymer electrolyte (GPE) has attracted extensive interest due to superior interfacial compatibility, excellent plasticity, and improved electrochemical stability. Polymer matrix is of great importance to the performance of lithium metal battery, especially for Ni‐rich cathode system with high working potential. Herein, a rigid‐flexible composite polymer matrix comprising methylcellulose (MC), polymethyl methacrylate (PMMA), and Al2O3 is prepared. After saturated with the liquid electrolyte of 1 M LiDFOB in EC/DMC (1:1, v:v), the obtained GPE exhibits a high ionic conductivity of 0.20 × 10−3 S cm−1 and a wide electrochemical stable window up to 5.6 V. The synergistic effect of inorganic fillers and the ester groups on polymer matrix are conducive to the uniform deposition of Li‐ion and advantageous to the formation of smooth and robust interfacial passivation layer. After assembled with Ni‐rich cathode LiNi0.8Co0.15Al0.05O2 (NCA), a capacity of 158.1 mAh g−1 is maintained after 200 cycles at 0.1 C, while a high value of 133.1 mAh g−1 is delivered at 2 C. These results indicate that the as‐prepared MC‐PMMA‐Al2O3 GPE (abbreviated as MPAA) is favorable for the interfacial compatibility of lithium metal batteries and shows superior electrochemical stability at high working voltage.
Methylseleninic acid overcomes programmed death‐ligand 1‐mediated resistance of prostate cancer and lung cancer
Authors: Hu Wenli , Ma Yurong , Zhao Chong , Yin Shutao , Hu Hongbo 
Published: August 2021

AbstractProgrammed death‐ligand 1 (PD‐L1)‐mediated resistance has become a great challenge for tumor treatment. Cisplatin increased tumor PD‐L1 expression, promoted chemotherapy resistance. Interferon‐γ (IFN‐γ)‐induced PD‐L1 expression might facilitate immunotherapy resistance. Methylseleninic acid (MSeA), a selenium (Se) compound, offered superior cancer chemo‐preventive activities and enhanced tumor sensitivity to diverse chemotherapeutic drugs. This study explored the effects of MSeA on the PD‐L1‐mediated resistance using both in vitro and in vivo models. Results showed that MSeA substantially attenuated cisplatin‐induced PD‐L1 expression via inhibiting protein kinase B phosphorylation, thereby potentiated cisplatin cytotoxicity in prostate and lung cancer cell models. In lung cancer xenograft model, MSeA significantly suppressed cisplatin‐induced PD‐L1 expression, consequently enhanced T‐cell immunity, ultimately improved the therapeutic efficacy of cisplatin. Moreover, IFN‐γ‐induced tumor PD‐L1 expression was remarkably reduced by MSeA, with correlated reductions in janus kinase 2 and signal transducer and activator of transcription 3 (STAT3) phosphorylation in prostate and lung cancer cell models. Our findings, for the first time, demonstrated that MSeA is a potential agent to overcome PD‐L1‐mediated chemotherapy and immunotherapy resistance. Such information might have potential clinical implications for prostate and lung cancer treatment.
A PCB‐stacked air‐filled Luneburg reflector lens antenna for 5G millimeter wave applications
Authors: Wang Xi , Dong Yuandan 
Published: August 2021

AbstractA wideband Luneburg reflector lens antenna with multi‐beam scanning performance is proposed for 5G millimeter wave (MM‐wave) applications. The proposed lens antenna consists of two groups of PCBs, four feed antennas, and a reflector. Holes are drilled with various radius in each layer of PCB (except the top and the bottom layers), so the air spacing between the two groups of PCBs changes discretely, which realizes the graded refractive index (GRIN) of the Luneburg lens. Owing to the utilization of the reflector, the size of the proposed lens is reduced by half compared to the conventional cylinder Luneburg lens, and the aperture efficiency is enhanced since the radiation aperture is reduced. The measured −10 dB impedance bandwidth covers 32–38 GHz with isolations better than 19 dB. The radiation beams demonstrate an azimuthal scanning range of 20–66 deg. It is a good candidate for 5G MM‐wave applications.