bluuebunny/crossref_metadata_2025 huggingface dataset:
A Combined Optimization‐Assimilation Framework to Enhance the Predictive Skill of Community Land Model
Authors: Zhang Chong , Abbaszadeh Peyman , Xu Lei , Moradkhani Hamid , Duan Qingyun , Gong Wei
Published: November 2021

Land Surface Model (LSM) predictions are affected by unknown parameters, uncertain meteorological forcings, inaccurate initial conditions, and incomplete process representation. While parameter optimization (PO) algorithms have been used to estimate the model parameter for best model performance, the use of data assimilation (DA) has been receiving increased prominence to characterize the uncertainties in such models. However, it is still an open question that how DA techniques can be used together with PO algorithms to enhance the performance of LSMs for different applications. In this study, a combined framework composed of the PO algorithm—Adaptive Surrogate Modeling Based Optimization (ASMO) and the DA algorithm—Evolutionary Particle Filter with Markov Chain Monte Carlo (EPFM), is used to improve the soil moisture (SM) estimates of Community Land Model (CLM) across the Tibetan Plateau in China. The SM data from the Soil Moisture Active Passive satellite are used as the benchmark data for model improvement. To demonstrate the usefulness and effectiveness of the proposed approach, the simulated SM values are validated against the SM observations collected from the in situ networks in the Tibetan Plateau, China. The findings revealed that the joint application of ASMO and EPFM algorithms results in more accurate and reliable SM estimates of CLM compared to when they are solely employed. This study suggests that the combined optimization‐assimilation framework can be utilized for improving the predictive skill of the other large‐scale complex LSMs while accounting for the uncertainties associated with both model parameters and state variables.
Estimating Permeability of Partially Frozen Soil Using Floating Random Walks
Authors: Chen Jiangzhi , Mei Shenghua , Rempel Alan W.
Published: November 2021

Flow through partially frozen pores in granular media containing ice or gas hydrate plays an essential role in diverse phenomena including methane migration and frost heave. As freezing progresses, the frozen phase grows in the pore space and constricts flow paths so that the permeability decreases. Previous works have measured the relationship between permeability and volumetric fraction of the frozen phase, and various correlations have been proposed to predict permeability change in hydrology and the oil industry. However, predictions from different formulae can differ by orders of magnitude, causing great uncertainty in modeling results. We present a floating random walk method to approximate the porous flow field and estimate the effective permeability in isotropic granular media with specified particle size distributions, without solving for the entire flow field in the pore space. In packed spherical particles, the method compares favorably with the Kozeny‐Carman formula. We further extend this method with a probabilistic interpretation of the volumetric fraction of the frozen phase, simulate the effect of freezing in irregular pores, and predict the evolution of permeability. Employing no adjustable parameters, our results can provide insight into the coupling between phase transitions and permeability change, which plays important roles in hydrate formation and dissociation, as well as in the thawing and freezing of permafrost and ice‐bed coupling beneath glaciers.
Predicting Thermal Performance of an Enhanced Geothermal System From Tracer Tests in a Data Assimilation Framework
Authors: Wu Hui , Fu Pengcheng , Hawkins Adam J. , Tang Hewei , Morris Joseph P.
Published: November 2021

Predicting the thermal performance of an enhanced geothermal system (EGS) requires a comprehensive characterization of the underlying fracture flow patterns from practically available data such as tracer data. However, due to the inherent complexities of subsurface fractures and the generally insufficient geological/geophysical data, interpreting tracer data for fracture flow characterization and thermal prediction remains a challenging task. The present study aims to tackle the challenge by leveraging a data assimilation method to maximize the utilization of information inherently contained in tracer data, and meanwhile maintain the flexibility to handle various uncertainties. A tracer data interpretation framework was proposed with the following three components integrated: (a) We use principal component analysis (PCA) to reduce the dimensionality of model parameter space. (b) We use ES‐MDA (ensemble smoother with multiple data assimilation) to invert for fracture aperture/flow fields and obtain posterior model ensembles for uncertainty quantification. Various data types are assimilated jointly to improve the predictive ability of the posterior ensemble. (c) The inverted fracture aperture fields are then incorporated into reservoir models to predict thermal performance. We developed a field‐scale EGS model to verify the ability of the framework to characterize highly heterogeneous fracture aperture/flow fields and predicting thermal performance. We also applied the framework to a mesoscale field experiment to demonstrate its potential application in real‐world geothermal reservoirs. The results indicate that the proposed framework can effectively retrieve fracture flow information from tracer data for thermal prediction and uncertainty quantification, and thus provide informative guidance for EGS optimization and risk management.
Disconnected Gas Transport in Steady‐State Three‐Phase Flow
Authors: Alhosani Abdulla , Selem Ahmed M. , Lin Qingyang , Bijeljic Branko , Blunt Martin J.
Published: November 2021

We use high‐resolution three‐dimensional X‐ray microtomography to investigate fluid displacement during steady‐state three‐phase flow in a cm‐sized water‐wet sandstone rock sample. The pressure differential across the sample is measured which enables the determination of relative permeability; capillary pressure is also estimated from the interfacial curvature. Though the measured relative permeabilities are consistent, to within experimental uncertainty, with values obtained without imaging on larger samples, we discover a unique flow dynamics. The most non‐wetting phase (gas) is disconnected across the system: gas flows by periodically opening critical flow pathways in intermediate‐sized pores. While this phenomenon has been observed in two‐phase flow, here it is significant at low flow rates, where capillary forces dominate at the pore‐scale. Gas movement proceeds in a series of double and multiple displacement events. Implications for the design of three‐phase flow processes and current empirical models are discussed: the traditional conceptualization of three‐phase dynamics based on analogies to two‐phase flow vastly over‐estimates the connectivity and flow potential of the gas phase.
Treating Functional Nonretentive Fecal Incontinence Using a Comprehensive Behavioral Treatment Across Settings
Authors: Axelrod Michael I. , Fontanini-Axelrod Angela
Published: November 2021

Objective: Research identifying effective treatments for functional nonretentive fecal incontinence (FNRFI) is limited, making the establishment of empirical evidence-based practice parameters difficult. The purpose of the current study is to add to the literature by examining the effects of a comprehensive behavioral treatment for three children with FNRFI. Method: A comprehensive behavioral treatment involving education about FNRFI, regularly scheduled brief toilet sits, a reward system contingent on successful bowel movements in the toilet, and a cleanup procedure for fecal accidents was implemented at home and at school with three children (age range = 9–12 years), experiencing chronic fecal incontinence with no history of constipation or stool retention and concurrent behavior problems related to toileting. A nonconcurrent multiple baseline design across participants was used to evaluate the effects of the treatment on participants’ frequency of soiling, frequency of successful bowel movements in the toilet, and percentage of self-initiated successful bowel movements in the toilet. Results: The treatment resulted in improvements in all three participants’ fecal incontinence. Specifically, participants achieved full fecal continence after at least 7 weeks of treatment and maintained gains following the withdraw of the treatment. Conclusion: Results indicate that a comprehensive behavioral intervention implemented across settings can have a profound positive impact on children’s FNRFI.

Implications for Impact Statement

Research identifying effective treatments for youth experiencing fecal incontinence without constipation or stool retention (i.e., functional nonretentive fecal incontinence) is limited. This study found that a comprehensive behavioral treatment involving education, regularly scheduled brief toilet sits, a reward system, and a cleanup procedure for fecal accidents, implemented at home and school, effectively reduced the frequency of fecal accidents, increased the frequency of successful bowel movements in the toilet, and increased the independent toileting for three children with functional nonretentive fecal incontinence.
An ultrafast-response and flexible humidity sensor for human respiration monitoring and noncontact safety warning
Authors: Wang Xiaoyi , Deng Yang , Chen Xingru , Jiang Peng , Cheung Yik Kin , Yu Hongyu
Published: November 2021

The humidity sensor is an essential sensing node in medical diagnosis and industrial processing control. To date, most of the reported relative humidity sensors have a long response time of several seconds or even hundreds of seconds, which would limit their real application for certain critical areas with fast-varying signals. In this paper, we propose a flexible and low-cost humidity sensor using vertically aligned carbon nanotubes (VACNTs) as electrodes, a PDMS-Parylene C double layer as the flexible substrate, and graphene oxide as the sensing material. The humidity sensor has an ultrafast response of ~20 ms, which is more than two orders faster than most of the previously reported flexible humidity sensors. Moreover, the sensor has a high sensitivity (16.7 pF/% RH), low hysteresis (<0.44%), high repeatability (2.7%), good long-term stability, and outstanding flexibility. Benefiting from these advantages, especially the fast response, the device has been demonstrated in precise human respiration monitoring (fast breathing, normal breathing, deep breathing, asthma, choking, and apnea), noncontact electrical safety warning for bare hand and wet gloves, and noncontact pipe leakage detection. In addition, the facile fabrication of the flexible platform with the PDMS-Parylene C double layer can be easily integrated with multisensing functions such as pH sensing, ammonium ion sensing, and temperature sensing, all of which are useful for more pattern recognition of human activity.
Elevated ATGL in colon cancer cells and cancer stem cells promotes metabolic and tumorigenic reprogramming reinforced by obesity
Authors: Iftikhar Rida , Penrose Harrison M. , King Angelle N. , Samudre Joshua S. , Collins Morgan E. , Hartono Alifiani B. , Lee Sean B. , Lau Frank , Baddoo Melody , Flemington Erik F. , Crawford Susan E. , Savkovic Suzana D.
Published: November 2021

Obesity is a worldwide epidemic associated with increased risk and progression of colon cancer. Here, we aimed to determine the role of adipose triglyceride lipase (ATGL), responsible for intracellular lipid droplet (LD) utilization, in obesity-driven colonic tumorigenesis. In local colon cancer patients, significantly increased ATGL levels in tumor tissue, compared to controls, were augmented in obese individuals. Elevated ATGL levels in human colon cancer cells (CCC) relative to non-transformed were augmented by an obesity mediator, oleic acid (OA). In CCC and colonospheres, enriched in colon cancer stem cells (CCSC), inhibition of ATGL prevented LDs utilization and inhibited OA-stimulated growth through retinoblastoma-mediated cell cycle arrest. Further, transcriptomic analysis of CCC, with inhibited ATGL, revealed targeted pathways driving tumorigenesis, and high-fat-diet obesity facilitated tumorigenic pathways. Inhibition of ATGL in colonospheres revealed targeted pathways in human colonic tumor crypt base cells (enriched in CCSC) derived from colon cancer patients. In CCC and colonospheres, we validated selected transcripts targeted by ATGL inhibition, some with emerging roles in colonic tumorigeneses (ATG2B, PCK2, PGAM1, SPTLC2, IGFBP1, and ABCC3) and others with established roles (MYC and MUC2). These findings demonstrate obesity-promoted, ATGL-mediated colonic tumorigenesis and establish the therapeutic significance of ATGL in obesity-reinforced colon cancer progression.
Integrative multiomics-histopathology analysis for breast cancer classification
Authors: Ektefaie Yasha , Yuan William , Dillon Deborah A. , Lin Nancy U. , Golden Jeffrey A. , Kohane Isaac S. , Yu Kun-Hsing
Published: November 2021

Histopathologic evaluation of biopsy slides is a critical step in diagnosing and subtyping breast cancers. However, the connections between histology and multi-omics status have never been systematically explored or interpreted. We developed weakly supervised deep learning models over hematoxylin-and-eosin-stained slides to examine the relations between visual morphological signal, clinical subtyping, gene expression, and mutation status in breast cancer. We first designed fully automated models for tumor detection and pathology subtype classification, with the results validated in independent cohorts (area under the receiver operating characteristic curve ≥ 0.950). Using only visual information, our models achieved strong predictive performance in estrogen/progesterone/HER2 receptor status, PAM50 status, and TP53 mutation status. We demonstrated that these models learned lymphocyte-specific morphological signals to identify estrogen receptor status. Examination of the PAM50 cohort revealed a subset of PAM50 genes whose expression reflects cancer morphology. This work demonstrates the utility of deep learning-based image models in both clinical and research regimes, through its ability to uncover connections between visual morphology and genetic statuses.
Implementing asthma management guidelines in public primary care clinics in Malaysia
Authors: Cheong Ai Theng , Lee Ping Yein , Shariff-Ghazali Sazlina , Salim Hani , Hussein Norita , Ramli Rizawati , Pinnock Hilary , Liew Su May , Hanafi Nik Sherina , Abu Bakar Ahmad Ihsan , Mohd Ahad Azainorsuzila , Pang Yong Kek , Chinna Karuthan , Khoo Ee Ming
Published: November 2021

Implementing asthma guideline recommendations is challenging in low- and middle-income countries. We aimed to explore healthcare provider (HCP) perspectives on the provision of recommended care. Twenty-six HCPs from six public primary care clinics in a semi-urban district of Malaysia were purposively sampled based on roles and experience. Focus group discussions were guided by a semi-structured interview guide and analysed thematically. HCPs had access to guidelines and training but highlighted multiple infrastructure-related challenges to implementing recommended care. Diagnosis and review of asthma control were hampered by limited access to spirometry and limited asthma control test (ACT) use, respectively. Treatment decisions were limited by poor availability of inhaled combination therapy (ICS/LABA) and free spacer devices. Imposed Ministry of Health programmes involving other non-communicable diseases were prioritised over asthma. Ministerial policies need practical resources and organisational support if quality improvement programmes are to facilitate better management of asthma in public primary care clinics.
Surface area in the insula was associated with 28-month functional outcome in first-episode psychosis
Authors: Koike Shinsuke , Fujioka Mao , Satomura Yoshihiro , Koshiyama Daisuke , Tada Mariko , Sakakibara Eisuke , Okada Naohiro , Takano Yosuke , Iwashiro Norichika , Natsubori Tatsunobu , Zhu Yinghan , Abe Osamu , Kirihara Kenji , Yamasue Hidenori , Kasai Kiyoto
Published: November 2021

Many studies have tested the relationship between demographic, clinical, and psychobiological measurements and clinical outcomes in ultra-high risk for psychosis (UHR) and first-episode psychosis (FEP). However, no study has investigated the relationship between multi-modal measurements and long-term outcomes for >2 years. Thirty-eight individuals with UHR and 29 patients with FEP were measured using one or more modalities (cognitive battery, electrophysiological response, structural magnetic resonance imaging, and functional near-infrared spectroscopy). We explored the characteristics associated with 13- and 28-month clinical outcomes. In UHR, the cortical surface area in the left orbital part of the inferior frontal gyrus was negatively associated with 13-month disorganized symptoms. In FEP, the cortical surface area in the left insula was positively associated with 28-month global social function. The left inferior frontal gyrus and insula are well-known structural brain characteristics in schizophrenia, and future studies on the pathological mechanism of structural alteration would provide a clearer understanding of the disease.
Short-read and long-read RNA sequencing of mouse hematopoietic stem cells at bulk and single-cell levels
Authors: Zheng Xiuran , Zhang Dan , Xu Mengying , Zeng Wanqin , Zhou Ran , Zhang Yiming , Tang Chao , Chen Li , Chen Lu , Lin Jing-wen
Published: November 2021

Hematopoietic stem cells (HSCs) lie at the top of the differentiation hierarchy. Although HSC and their immediate downstream, multipotent progenitors (MPP) have full multilineage differentiation capacity, only long-term (LT-) HSC has the capacity of long-term self-renewal. The heterogeneity within the HSC population is gradually acknowledged with the development of single-cell RNA sequencing and lineage tracing technologies. Transcriptional and post-transcriptional regulations play important roles in controlling the differentiation and self-renewal capacity within HSC population. Here we report a dataset comprising short- and long-read RNA sequencing for mouse long- and short-term HSC and MPP at bulk and single-cell levels. We demonstrate that integrating short- and long-read sequencing can facilitate the identification and quantification of known and unannotated isoforms. Thus, this dataset provides a groundwork for comprehensive and comparative studies on transcriptional diversity and heterogeneity within different HSC cell types.
Hemodialysis biocompatibility mathematical models to predict the inflammatory biomarkers released in dialysis patients based on hemodialysis membrane characteristics and clinical practices
Authors: Abdelrasoul Amira , Westphalen Heloisa , Saadati Shaghayegh , Shoker Ahmed
Published: November 2021

Chronic kidney disease affects millions of people around the globe and many patients rely on hemodialysis (HD) to survive. HD is associated with undesired life-threatening side effects that are linked to membrane biocompatibility and clinical operating conditions. The present study develops a mathematical model to predict the inflammatory biomarkers released in HD patients based on membrane morphology, chemistry, and interaction affinity. Based on the morphological characteristics of two clinical-grade HD membrane modules (CTA and PAES-PVP) commonly used in Canadian hospitals, a molecular docking study, and the release of inflammatory cytokines during HD and in vitro incubation experiments, we develop five sets of equations that describe the concentration of eight biomarkers (serpin/antithrombin-III, properdin, C5a, 1L-1α, 1L-1β, C5b-9, IL6, vWF). The equations developed are functions of membrane properties (pore size, roughness, chemical composition, affinity to fibrinogen, and surface charge) and HD operating conditions (blood flow rate, Qb, and treatment time, t). We expand our model based on available clinical data and increase its range of applicability in terms of flow rate and treatment time. We also modify the original equations to expand their range of applicability in terms of membrane materials, allowing the prediction and validation of the inflammatory response of several clinical and synthesized membrane materials. Our affinity-based model solely relies on theoretical values of molecular docking, which can significantly reduce the experimental load related to the development of more biocompatible materials. Our model predictions agree with experimental clinical data and can guide the development of novel materials and support evidence-based membrane synthesis of HD membranes, reducing the need for trial-and-error approaches.
Winter diet of Japanese macaques from Chubu Sangaku National Park, Japan incorporates freshwater biota
Authors: Milner Alexander M. , Wood Susanna A. , Docherty Catherine , Biessy Laura , Takenaka Masaki , Tojo Koji
Published: November 2021

The Japanese macaque (Macaca fuscata) is native to the main islands of Japan, except Hokkaido, and is the most northerly living non-human primate. In the Chubu Sangaku National Park of the Japanese Alps, macaques live in one of the coldest areas of the world, with snow cover limiting the availability of preferred food sources. Winter is typically a bottleneck for food availability potentially resulting in marked energy deficits, and mortality may result from famine. However, streams with groundwater upwelling flow during the winter with a constant water temperature of about 5 °C are easily accessible for Japanese macaques to search for riverine biota. We used metabarcoding (Cytochrome c oxidase I) of fecal samples from Japanese macaques to determine their wintertime diet. Here we provide the first robust evidence that Japanese macaques feed on freshwater biota, including brown trout, riverine insects and molluscs, in Chubu Sangaku National Park. These additional food sources likely aid their winter survival.
Revealing the efficacy-toxicity relationship of Fuzi in treating rheumatoid arthritis by systems pharmacology
Authors: Feng Wuwen , Liu Juan , Zhang Dandan , Tan Yuzhu , Cheng Hao , Peng Cheng
Published: November 2021

In recent decades, herbal medicines have played more and more important roles in the healthcare system in the world because of the good efficacy. However, with the increasing use of herbal medicines, the toxicity induced by herbal medicines has become a global issue. Therefore, it is needed to investigate the mechanism behind the efficacy and toxicity of herbal medicines. In this study, using Aconiti Lateralis Radix Praeparata (Fuzi) as an example, we adopted a systems pharmacology approach to investigate the mechanism of Fuzi in treating rheumatoid arthritis and in inducing cardiac toxicity and neurotoxicity. The results showed that Fuzi has 25 bioactive compounds that act holistically on 61 targets and 27 pathways to treat rheumatoid arthritis, and modulation of inflammation state is one of the main mechanisms of Fuzi. In addition, the toxicity of Fuzi is linked to 32 compounds that act on 187 targets and 4 pathways, and the targets and pathways can directly modulate the flow of Na+, Ca2+, and K+. We also found out that non-toxic compounds such as myristic acid can act on targets of toxic compounds and therefore may influence the toxicity. The results not only reveal the efficacy and toxicity mechanism of Fuzi, but also add new concept for understanding the toxicity of herbal medicines, i.e., the compounds that are not directly toxic may influence the toxicity as well.
Role of the trace amine associated receptor 5 (TAAR5) in the sensorimotor functions
Authors: Kalinina D. S. , Ptukha M. A. , Goriainova A. V. , Merkulyeva N. S. , Kozlova A. A. , Murtazina R. Z. , Shemiakova T. S. , Kuvarzin S. R. , Vaganova A. N. , Volnova A. B. , Gainetdinov R. R. , Musienko P. E.
Published: November 2021

Classical monoamines are well-known modulators of sensorimotor neural networks. However, the role of trace amines and their receptors in sensorimotor function remains unexplored. Using trace amine-associated receptor 5 knockout (TAAR5-KO) mice, that express beta-galactosidase mapping its localization, we observed TAAR5 expression in the Purkinje cells of the cerebellum and the medial vestibular nucleus, suggesting that TAAR5 might be involved in the vestibular and motor control. Accordingly, in various behavioral tests, TAAR5-KO mice demonstrated lower endurance, but better coordination and balance compared to wild-type controls. Furthermore, we found specific changes in striatal local field potentials and motor cortex electrocorticogram, such as a decrease in delta and an increase in theta oscillations of power spectra, respectively. The obtained data indicate that TAAR5 plays a considerable role in regulation postural stability, muscle force, balance, and motor coordination during active movements, likely via modulation of monoaminergic systems at different levels of sensorimotor control involving critical brain areas such as the brainstem, cerebellum, and forebrain.
Ultrawideband electromagnetic metamaterial absorber utilizing coherent absorptions and surface plasmon polaritons based on double layer carbon metapatterns
Authors: Kim Yongjune , Park Pyoungwon , Jo Jeongdai , Lee Joonsik , Jeong Leekyo , Shin Jonghwa , Lee Jeong-Hae , Lee Hak-Joo
Published: November 2021

An ultrawideband electromagnetic metamaterial absorber is proposed that consists of double-layer metapatterns optimally designed by the genetic algorithm and printed using carbon paste. By setting the sheet resistance of the intermediate carbon metapattern to a half of that of the top one, it is possible to find an optimal intermediate metapattern that reflects and absorbs the EM wave simultaneously. By adding an absorption resonance via a constructive interference at the top metapattern induced by the reflection from the intermediate one, an ultrawideband absorption can be achieved without increasing the number of layers. Moreover, it is found that the metapatterns support the surface plasmon polaritons which can supply an additional absorption resonance as well as boost the absorption in a broad bandwidth. Based on the simulation, the$$90\%$$90%absorption bandwidth is confirmed from 6.3 to 30.1 GHz of which the fractional bandwidth is 130.77$$\%$$%for the normal incidence. The accuracy is verified via measurements well matched with the simulations. The proposed metamaterial absorber could not only break though the conventional concept that the number of layers should be increased to extend the bandwidth but also provide a powerful solution to realize a low-profile, lightweight, and low cost electromagnetic absorber.
Schizotypal personality traits and the social learning of fear
Authors: González-Rodríguez Antonio , García-Pérez Ángel , Godoy-Giménez Marta , Carmona Isabel , Estévez Ángeles F. , Sayans-Jiménez Pablo , Cañadas Fernando
Published: November 2021

Schizotypy can be defined as a combination of traits qualitatively similar to those found in schizophrenia, but milder in their expression, that can be found in clinical and non-clinical populations. In this research, we explore, to our knowledge, for the first time, whether schizotypal personality traits may affect the acquisition of conditioned fear by social means only. Apart from being an essential capacity to ensure learning in safe environments, social fear learning shares important characteristics with direct fear acquisition, which also makes it a great candidate for developing successful extinction procedures. Undergraduate students (n = 72) performed a task of social fear learning. In this task, participants watched a video of a person that simulated to receive electric shocks (unconditioned stimulus; US) paired with a coloured square (conditioned stimulus plus; CS+), while another coloured square was never paired (conditioned stimulus minus; CS−) with the shock. After that, they were presented with a similar sequence of coloured screens. Their Skin Conductance Responses (SCRs) were registered during the whole process. Once they finished, they completed the Schizotypal Personality Questionnaire (SPQ). Our results revealed that participants with a low score in the Cognitive-Perceptual factor of the SPQ exhibited higher SCRs when they saw the US than when they saw the CS− (all ps < 0.01) during the learning phase. Nevertheless, those with higher scores did not present any difference in their SCRs toward both stimuli (all ps > 0.05), a pattern that has been similarly found in schizophrenia. During the final trials of the test phase, participants with the highest scores in the Disorganized factor were the only ones that maintained a higher SCR towards the CS+ than towards the CS− (p = 0.006), which could be associated with an impairment in their extinction processes.
Computer aided designing of novel pyrrolopyridine derivatives as JAK1 inhibitors
Authors: Keretsu Seketoulie , Ghosh Suparna , Cho Seung Joo
Published: November 2021

Janus kinases (JAKs) are a family of non-receptor kinases that play a key role in cytokine signaling and their aberrant activities are associated with the pathogenesis of various immune diseases. The JAK1 isoform plays an essential role in the types 1 and II interferon signaling and elicits signals from the interleukin-2, interleukin-4, gp130, and class 2 receptor families. It is ubiquitously expressed in humans and its overexpression has been linked with autoimmune diseases such as myeloproliferative neoplasm. Although JAK1 inhibitors such as Tofacitinib have been approved for medical use, the low potency and off-target effects of these inhibitors have limited their use and calls for the development of novel JAK1 inhibitors. In this study, we used computational methods on a series of pyrrolopyridine derivatives to design new JAK1 inhibitors. Molecular docking and molecular dynamics simulation methods were used to study the protein-inhibitor interactions. 3D-quantitative structure–activity relationship models were developed and were used to predict the activity of newly designed compounds. Free energy calculation methods were used to study the binding affinity of the inhibitors with JAK1. Of the designed compounds, seventeen of the compounds showed a higher binding energy value than the most active compound in the dataset and at least six of the compounds showed higher binding energy value than the pan JAK inhibitor Tofacitinib. The findings made in this study could be utilized for the further development of JAK1 inhibitors.
A comprehensive county level model to identify factors affecting hospital capacity and predict future hospital demand
Authors: Bhowmik Tanmoy , Eluru Naveen
Published: November 2021

The sustained COVID-19 case numbers and the associated hospitalizations have placed a substantial burden on health care ecosystem comprising of hospitals, clinics, doctors and nurses. However, as of today, only a small number of studies have examined detailed hospitalization data from a planning perspective. The current study develops a comprehensive framework for understanding the critical factors associated with county level hospitalization and ICU usage rates across the US employing a host of independent variables. Drawing from the recently released Department of Health and Human Services weekly hospitalization data, we study the overall hospitalization and ICU usage—not only COVID-19 hospitalizations. Developing a framework that examines overall hospitalizations and ICU usage can better reflect the plausible hospital system recovery path to pre-COVID level hospitalization trends. The models are subsequently employed to generate predictions for county level hospitalization and ICU usage rates in the future under several COVID-19 transmission scenarios considering the emergence of new COVID-19 variants and vaccination rates. The exercise allows us to identify vulnerable counties and regions under stress with high hospitalization and ICU rates that can be assisted with remedial measures. Further, the model will allow hospitals to understand evolving displaced non-COVID hospital demand.
The characteristics of choriocapillaris flow void in the unilateral polypoidal choroidal vasculopathy fellow eyes
Authors: Wu Huajui , Sugano Yukinori , Itagaki Kanako , Kasai Akihito , Shintake Hiroaki , Sekiryu Tetsuju
Published: November 2021

To evaluate the morphological characteristics of flow void (FV) in the fellow eyes of the unilateral polypoidal choroidal vasculopathy (PCV). Fifty PCV fellow eyes (PCVF) and 31 age-matched normal ocular circulation controls were recruited in this retrospective study. The number of FV was analyzed according to the size in a centered 5 × 5 mm swept source optical coherence tomography angiography scans. We used indocyanine green angiography images to determine whether choroidal vascular hyperpermeability (CVH) has occurred. For the PCVF, the prevalence rate of CVH was 70% (35 of 50) The number of FVs was significantly lower in 400–25,000 μm2 (P = 0.005), 400–500 μm2 (P = 0.001), 525–625 μm2 (P = 0.001) and 650–750 μm2 (P = 0.018). compared to the controls. And showed no difference in size from 775 to 1125 μm2 between the two groups. The area under the receiver operating characteristic curve of PCVF with CVH and controls was 0.94 (95% CI 0.88–1.00) (P < 0.001). We found that the number of small FVs was significantly lower in the PCV fellow eyes than that in the eyes with control group.
Highly efficient TiO2-supported Co–Cu catalysts for conversion of glycerol to 1,2-propanediol
Authors: Mondach Wongsaphat , Chanklang Sarun , Somchuea Pooripong , Witoon Thongthai , Chareonpanich Metta , Faungnawakij Kajornsak , Sohn Hiesang , Seubsai Anusorn
Published: November 2021

Glycerol is a low-cost byproduct of the biodiesel manufacturing process, which can be used to synthesize various value-added chemicals. Among them, 1,2-propanediol (1,2-PDO) is of great interest because it can be used as an intermediate and additive in many applications. This work investigated the hydrogenolysis of glycerol to 1,2-PDO over Co–Cu bimetallic catalysts supported on TiO2 (denoted as CoCu/TiO2) in aqueous media. The catalysts were prepared using the co-impregnation method and their physicochemical properties were characterized using several techniques. The addition of appropriate Cu increased the glycerol conversion and the 1,2-PDO yield. The highest 1,2-PDO yield was achieved over a 15Co0.5Cu/TiO2 catalyst at 69.5% (glycerol conversion of 95.2% and 1,2-PDO selectivity of 73.0%). In the study on the effects of operating conditions, increasing the reaction temperature, initial pressure, and reaction time increased the glycerol conversion but decreased the selectivity to 1,2-PDO due to the degradation of formed 1,2-PDO to lower alcohols (1-propanol and 2-propanol). The reaction conditions to obtain the maximum 1,2-PDO yield were a catalyst-to-glycerol ratio of 0.028, a reaction temperature of 250 °C, an initial H2 pressure of 4 MPa, and a reaction time of 4 h.
Evolutionary dynamics of HIV-1 subtype C in Brazil
Authors: Souto Bernardino , Triunfante Vera , Santos-Pereira Ana , Martins Joana , Araújo Pedro M. M. , Osório Nuno S.
Published: November 2021

The extensive genetic diversity of HIV-1 is a major challenge for the prevention and treatment of HIV-1 infections. Subtype C accounts for most of the HIV-1 infections in the world but has been mainly localized in Southern Africa, Ethiopia and India. For elusive reasons, South Brazil harbors the largest HIV-1 subtype C epidemic in the American continent that is elsewhere dominated by subtype B. To investigate this topic, we collected clinical data and viral sequences from 2611 treatment-naïve patients diagnosed with HIV-1 in Brazil. Molecular epidemiology analysis supported 35 well-delimited transmission clusters of subtype C highlighting transmission within South Brazil but also from the South to all other Brazilian regions and internationally. Individuals infected with subtype C had lower probability to be deficient in CD4+ T cells when compared to subtype B. The HIV-1 epidemics in the South was characterized by high female-to-male infection ratios and women-to-child transmission. Our results suggest that HIV-1 subtype C probably takes advantage of longer asymptomatic periods to maximize transmission and is unlikely to outcompete subtype B in settings where the infection of women is relatively less relevant. This study contributes to elucidate factors possibly underlying the geographical distribution and expansion patterns of the most spread HIV-1 subtypes.
Experimental study on the permeability of crushed coal medium based on the Ergun equation
Authors: Pang Mingkun , Zhang Tianjun , Meng Yukai , Ling Zhiqiang
Published: November 2021

Accurate determination of the permeability of crushed coal medium is the basis for the study of their permeability characteristics. To investigate the permeability characteristics of this special porous medium composed of crushed coal particles, the permeability parameters of crushed coal specimens of different initial porosities were measured by designing a lateral-limit compression seepage test system. Parameters were determined separately for specimens of different initial porosities. (1) the Reynolds number distribution region characterising the seepage state was determined and obtained. Specimens with initial porosity distribution between 0.02 and 0.08, and seepage Reynolds number distribution in the low-permeability zone, under Darcy flow; (2) the intrinsic permeability of the crushed coal medium was obtained by using the Ergun equation. The complex inverse proportional relationship between the drag coefficient and Reynolds number was derived; (3) Through the determination of the permeability of the crushed coal medium, the mean value of βK value was obtained to be about 45.7, and the analysis of the permeability of porous medium can determine its critical permeability. The relationship between the Forchheimer number Fo and critical Reynolds number was measured. The results indicate that it conforms to a linear distribution. In-depth analysis of these two parameters can be used to explore the flow transition process between laminar, transition, and turbulent flow. This study provides insight into the permeability characteristics of the media in fractured coal bodies.
Vitrectomized versus non-vitrectomized eyes in diabetic macular edema response to ranibizumab—retinal layers thickness as prognostic biomarkers
Authors: Pessoa Bernardete , Leite João , Heitor João , Coelho João , Monteiro Sérgio , Coelho Constança , Figueira João , Meireles Angelina , Melo-Beirão João Nuno
Published: November 2021

To evaluate the role of the vitreous in the management of diabetic macular edema with ranibizumab intravitreal injections in a pro re nata regimen. Prospective study of 50 consecutive eyes with diabetic macular edema treated with ranibizumab and 12 months of follow-up. Primary endpoint: to assess differences between non-vitrectomized and vitrectomized eyes in the number injections needed to control the edema. Secondary endpoints: comparison of groups regarding best corrected visual acuity, central foveal thickness and thickness of seven retinal layers. 46 eyes from 38 patients, 10 vitrectomized and 36 non-vitrectomized, completed the follow-up. At month 12, the two groups achieved an equivalent anatomical outcome and needed a similar number of ranibizumab intravitreal injections. In vitrectomized eyes final visual acuity was worse when baseline retinal nerve fiber layers in the central foveal subfield were thicker, showing a strong correlation (r = − 0.942, p < 0.001). A similar, albeit moderate correlation was observed in non-vitrectomized eyes (r = − 0.504, p = 0.002). A decrease of retinal nerve fiber layers inner ring thickness was correlated with a better final visual acuity only in vitrectomized eyes (r = 0.734, p = 0.016). The effect of diabetic macular edema seems to be worse in vitrectomized eyes, with a thinner inner retina reservoir.

Clinicaltrials.govNCT04387604.
Radioecological and geochemical peculiarities of cryoconite on Novaya Zemlya glaciers
Authors: Miroshnikov Alexey , Flint Mikhail , Asadulin Enver , Aliev Ramiz , Shiryaev Andrei , Kudikov Arsenii , Khvostikov Vladimir
Published: November 2021

In recent years, cryoconite has received growing attention from a radioecological point of view, since several studies have shown that this material is extremely efficient in accumulating natural and anthropogenic radionuclides. The Novaya Zemlya Archipelago (Russian Arctic) hosts the second largest glacial system in the Arctic. From 1957 to 1962, numerous atmospheric nuclear explosions were conducted at Novaya Zemlya, but to date, very little is known about the radioecology of its ice cap. Analysis of radionuclides and other chemical elements in cryoconite holes on Nalli Glacier reveals the presence of two main zones at different altitudes that present different radiological features. The first zone is 130–210 m above sea level (a.s.l.), has low radioactivity, high concentrations of lithophile elements and a chalcophile content close to that of upper continental crust clarkes. The second zone (220–370 m a.s.l.) is characterized by high activity levels of radionuclides and “inversion” of geochemical behaviour with lower concentrations of lithophiles and higher chalcophiles. In the upper part of this zone (350–370 m a.s.l.), 137Cs activity reaches the record levels for Arctic cryoconite (5700–8100 Bq/kg). High levels of Sn, Sb, Bi and Ag, significantly exceeding those of upper continental crust clarkes, also appear here. We suggest that a buried layer of contaminated ice that formed during atmospheric nuclear tests serves as a local secondary source of radionuclide contamination. Its melting is responsible for the formation of this zone.
Catalytic Membranes for Aqueous Contaminant Degradation and Separation
Authors: Song Siqing , Zhang Huiru , Zhang Hao , Wan Yinhua , Luo Jianquan
Published: November 2021

Owing to severe water pollution problems and intrinsic disadvantages of separation membranes, a catalytic membrane that realizes reaction–separation coupling and catalyst reuse becomes an increasing research hotspot in water treatment as it can improve both catalytic and separation efficiency, enhance contaminant removal, and alleviate membrane fouling. In recent years, many investigations have been reported on catalytic membrane preparation for the removal of aqueous contaminants. In this chapter, we briefly introduce the basic principles of different types of catalytic membranes (e.g., traditional oxidative catalytic membranes, photocatalytic membranes, electro-catalytic membranes, and bio-catalytic membranes) for contaminant removal, and summarize recent progress in membrane materials and preparation methods, as well as their applications in various contaminants’ removal. Perspectives on future research for catalytic membrane are also provided.
Advanced Membranes Functionalized with Non-carbon-based 2D Nanomaterials for Liquid Separation
Authors: Han Shuangqiao , Zhu Junyong , Zhang Yatao
Published: November 2021

An efficient molecular-level separation membrane with high permeability and superior selectivity is of pivotal significance for precise molecular/ion separation. However, there still exists a technical challenge to accurately control the membrane pore apertures at nanoscale dimensions for molecular separations. The use of two-dimensional (2D) materials featuring single-layered/few-layered thickness is favored for shortening the transport pathway for solvent molecules. Owing to their facile fabrication process, tunable pore size, and versatile functions, 2D material-based membranes show great potential to overcome this challenge for rapid and efficient separations via the combined effect of pore aperture and pore surface functionalization. Recently, 2D non-carbon-based nanomaterials have been extensively explored as effective building blocks to construct high-performance membranes. This chapter outlines the characteristics and synthesis methods of several non-carbon-based 2D materials like MOFs, COFs, and MXene. The use of these 2D materials for membrane design and their applications for liquid separation is summarized and discussed. Subsequently, the challenges of non-carbon-based 2D materials used in liquid separation and the future development direction are highlighted.
Applications of Ionic Liquid-based Materials in Membrane-based Gas Separation
Authors: Hartanto Yusak , Luis Patricia
Published: November 2021

Ionic liquid (IL) has gained attention in the development of highly permeable and selective gas separation membranes due to its unique physicochemical properties. The many possible combinations of cations and anions, chemical structures and immobilization techniques make IL a promising candidate to overcome the current problems in gas separation membranes. This chapter reviews the physicochemical properties and classification of IL followed by different configurations of ionic liquid-based gas separation membranes and their gas separation performance. Finally, a perspective is provided to help address the current challenges of applying IL as a practical material in preparing gas separation membranes.
Functional Membranes for Air Purification
Authors: Kang Yutang , Zhong Zhaoxiang , Xing Weihong
Published: November 2021

Air pollution is harmful to human health. Membrane technology has gradually become the mainstream method for air purification because it is efficient, environmentally friendly, and energy-saving. Membranes can not only efficiently remove particulate matter (PM) through surface filtration but can also realize the synchronous removal of other gaseous pollutants such as volatile organic compounds (VOCs), NOx, and SO2. In this chapter, first, the source, types, and hazards of air pollutants are briefly introduced. Second, membranes suitable for air purification, such as silicon carbide (SiC) ceramic membranes, biaxial stretching polytetrafluoroethylene (PTFE) membranes, and electrospun nanofiber membranes, are introduced in detail. Finally, the application and filtration mechanism of membranes for PM purification are described, and the membranes for the integration of the separation of PM with the removal of VOCs, desulfurization, denitration, and antibiosis are summarized. The integrated purification of multi-component air pollutants is the development direction of functional membrane materials for air purification.
On the reaction mechanism of MnOx/SAPO-34 bifunctional catalysts for the conversion of syngas to light olefins
Authors: Coudercy Christophe , L'hospital Valentin , Checa Ruben , Le Valant Anthony , Afanasiev Pavel , Loridant Stéphane
Published: November 2021

Methanol is a key reaction intermediate formed on MnOxthat synergistically reacts with SAPO-34 to produce light olefins.
Dependence of copper particle size and interface on methanol and CO formation in CO2 hydrogenation over Cu@ZnO catalysts
Authors: Jiang Feng , Yang Yu , Wang Li , Li Yufeng , Fang Zhihao , Xu Yuebing , Liu Bing , Liu Xiaohao
Published: November 2021

The copper particle size and the interface of Cu and ZnO showed strong impacts on the formation of methanol and CO in CO2 hydrogenation over Cu@ZnO catalysts.
Rationalizing energy level alignment by characterizing Lewis acid/base and ionic interactions at printable semiconductor/ionic liquid interfaces
Authors: Du Hill Linze , De Keersmaecker Michel , Colbert Adam E. , Hill Joshua W. , Placencia Diogenes , Boercker Janice E. , Armstrong Neal R. , Ratcliff Erin L.
Published: November 2021

Chemical and ionic interactions between an ionic liquid and printable semiconductors are probed by photoelectron spectroscopy, with increasing reactivity associated with underlying defects from P3HT to NiOx to PbS/PbIx quantum dots to MAPbI3.
3-(Bromoacetyl)coumarins: unraveling their synthesis, chemistry, and applications
Authors: Abdou Moaz M. , Abu-Rayyan Ahmed , Bedir Ahmed G. , Abdel-Fattah S. , Omar A. M. A. , Ahmed Abdullah A. , El-Desoky El-Sayed I. , Ghaith Eslam A.
Published: November 2021

This review emphasizes recent developments in synthetic routes of 3-(bromoacetyl)coumarin derivatives.