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First principles insights into oxide/polymer composites: SrTiO_(3) /polyaniline/graphene

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Journal of Materials Science & Technology 2023年第35期166卷 250-260页

作者： Nathan d.Wood Joshua S.Tse jonathan M.Skelton david J.Cooke Lisa J.Gillie Stephen C.Parker Marco Molinari department of Chemical Sciences School of Applied SciencesUniversity of HuddersfieldHuddersfield HD13DHUK department of Chemistry University of ManchesterManchester M139PLUK department of Chemistry University of BathBath BA27AYUK

A detailed computational investigation,based on density functional theory,of the interaction of polyani-line(PANI)and graphene nanoribbons(GNRs)with SrTiO_(3) is *** adsorption of PANI in var-ious oxidation states and co-adsorption with GNRs is found to be thermodynamically ***-sorbed PANI introduces N and C 2p states into the SrTiO_(3) bandgap,while co-adsorption of PANI and GNRs leads to a bridging of the gap and semi-metallic behaviour,thus rendering the electrical properties highly sensitive to the loading of the GNRs/PANI in the *** the lattice dynamics of the composites predicts a 68-88%reduction in the lattice thermal conductivity due to reduced phonon group *** together,these findings provide insight into the growing number of experimental studies highlighting the enhanced thermoelectric performance of oxide-polymer composites and indicate co-adsorption with graphene as a facile direction for future research.

关键词： Polymer/inorganic composites Polyaniline/strontium titanate/graphene nanoribbon composites PANI/GNR/SrTiO_(3)composites Thermoelectric composites Electrical transport Thermal conductivity1 Introduction

Gain-enabled optical delay readout unit using CMOS-compatible avalanche photodetectors

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Photonics Research 2022年第10期10卷 2422-2433页

作者： RANJAN dAS YANRAN XIE HENRY FRANKIS KERU CHEN HERMANN RUFENACHT GUILLAUME LAMONTAGNE jonathan d.B.BRAdLEY ANdREW P.KNIGHTS department of Engineering Physics McMaster UniversityHamiltonOntario L8S 4L7Canada Mcdonald detwiler Associates Sainte-Anne-de-BellevueQuebec H9X 3R2Canada

A compact time delay unit is fundamental to integrated photonic circuits with applications in,for example,optical beam-forming networks,photonic equalization,and finite and infinite impulse response optical *** this paper,we report a novel gain-enabled delay readout system using a tunable optical carrier,low-frequency RF signal and CMOS-compatible photodetectors,suitable for silicon photonic *** characterization method relies on direct phase measurement of an input RF signal and thereafter extraction of the delay *** integrated silicon and germanium photodetectors coupled with low-bandwidth electronics are used to characterize a microring resonator-based,true-time delay unit under distinct ring–bus coupling *** detectors,used in both linear and avalanche mode,are shown to be successful as optical-to-electrical converters and RF amplifiers without introducing significant phase *** a Si–Ge separate-absorption-charge-multiplication avalanche detector,an RF amplification of 10 dB is observed relative to a Ge PIN linear *** all-silicon defect-mediated avalanche photodetector is shown to have a 3 dB RF amplification compared to the same PIN *** ring delay measurement results are validated by full-wave ***,the impact of photodetector biasing and system linearity is analyzed.

关键词： delay unit optical

Risk and management of post-operative infectious complications in inflammatory bowel disease: A systematic review

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World Journal of Gastrointestinal Surgery 2023年第11期15卷 2579-2595页

作者： Reshma Kureemun Mowlah jonathan Soldera Acute Medicine University of South WalesCardiff CF371DLUnited Kingdom

BACKGROUNd Indications for surgery in inflammatory bowel disease(IBd)include treatment-refractory disease or severe complications such as obstruction,severe colitis,dysplasia,or *** complications following colorectal surgery in IBd are significant,particularly in high-risk *** To gather evidence on risk factors associated with increased post-operative infectious complications in IBd and explore management strategies to reduce morbidity and *** A systematic review adhering to PRISMA-P guidelines was ***(PubMed)and Cochrane Library databases were searched using specific *** criteria encompassed studies involving patients with IBd under-going abdominal surgery with infectious complications within 30 d *** criteria included patients under 18 years and non-infectious *** papers were analyzed to identify factors contributing to post-operative infections.A narrative analysis was performed to provide eviden-ce-based recommendations for *** data were then extracted and assessed based on the Reference Citation Analysis(https://***/).RESULTS The initial database search yielded 1800 articles,with 330 articles undergoing full-text *** excluding duplicates and irrelevant papers,35 articles were included for *** factors for post-operative complications in patients with IBd included hypoalbuminemia,malnutrition,preoperative abscess,and *** blood transfusion was associated with increased infectious *** such as 5-aminosalicylates and immunomodulators did not increase post-operative *** were associated with an increased risk of *** and vedolizumab showed similar rates of infectious complic-ations compared to other *** impact of minimally invasive surgery on post-operative complications varied across ***

关键词： Inflammatory bowel disease Ulcerative colitis Crohn’s disease Peri-operative infections Infliximab

Opioid Prescriptions in Women: Is the data Accurate?

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Open Journal of Obstetrics and Gynecology 2022年第9期12卷 934-940页

作者： Keren Khromchenko jonathan d. Baum department of Obstetrics and Gynecology Jersey Shore University Medical Center Neptune NJ USA

Background: In 2012, U.S. health care providers wrote more than 259 million opioid prescriptions, which is twice as many as in 1998. Approximately 1 in 10 women report the use of opioids for pain management during pregnancy. The Centers for disease Control and Prevention (CdC) estimated that between 2008 and 2012, 39% of reproductive-aged women on Medicaid had filled a prescription for opioid medication each year, as did 28% of women with private insurance. The opioid epidemic extends to the state of New Jersey (NJ);however, limited data is available regarding opioid prescriptions among Medicaid and private insurance patients within the state. Objective: Evaluate opioid prescriptions filled in reproductive-aged women presenting in labor at a community teaching hospital in suburban New Jersey. Methods: We performed a retrospective cohort study using data obtained from patient records and the New Jersey Prescription Monitoring Program (NJPMP) database. We enrolled 200 patients that were admitted in labor between May 2015 and May 2016. data was collected from reproductive-aged women during the one year preceding labor admission. We compared our findings to national data reported by the CdC using Chi-square analysis. Maternal demographic data were extracted from patient records and included age, insurance status (private insurance, Medicaid, and no insurance), race, and ethnicity. The primary outcome was opioid prescriptions filled. Results: Of the 200 women admitted in labor, 129 had private insurance, 63 had Medicaid, and 8 had no insurance. We found that 5.4% (7/129) of patients with private insurance, 4.8% (3/63) of patients with Medicaid, and 12.5% (1/8) of patients with no insurance filled opioid prescriptions. Overall, 5.5% (11/200) of women filled opioid prescriptions during the study period. Opioid prescriptions confirmed via NJPMP were significantly lower than rates reported by the CdC in Medicaid (4.8% vs. 41.4%, p-value 0.001) and private insurance (5.4% vs.

关键词： Centers for disease Control and Prevention (CdC) Medicaid New Jersey New Jersey Prescription Monitoring Program (NJPMP) Opioid(s) Prescription Private Insurance Reproductive

Machine learning guided high-throughput search of non-oxide garnets

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npj Computational Materials 2023年第1期9卷 1717-1725页

作者： jonathan Schmidt Hai-Chen Wang Georg Schmidt Miguel A.L.Marques Institut für Physik Martin-Luther-Universität Halle-WittenbergD-06099 HalleGermany

Garnets have found important applications in modern technologies including magnetorestriction,spintronics,lithium batteries,*** overwhelming majority of experimentally known garnets are oxides,while explorations(experimental or theoretical)for the rest of the chemical space have been limited in scope.A key issue is that the garnet structure has a large primitive unit cell,requiring a substantial amount of computational *** perform a comprehensive search of the complete chemical space for new garnets,we combine recent progress in graph neural networks with high-throughput *** apply the machine learning model to identify the potentially(meta-)stable garnet systems before performing systematic density-functional calculations to validate the *** discover more than 600 ternary garnets with distances to the convex hull below 100 meV⋅atom−*** includes sulfide,nitride,and halide *** analyze their electronic structure and discuss the connection between the value of the electronic band gap and charge balance.

关键词： structure sulfide oxides

Imaging atomic-scale chemistry from fused multi-modal electron microscopy

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npj Computational Materials 2022年第1期8卷 164-171页

作者： jonathan Schwartz Zichao Wendy di Yi Jiang Alyssa J.Fielitz don-Hyung Ha Sanjaya d.Perera Ismail El Baggari Richard d.Robinson Jeffrey A.Fessler Colin Ophus Steve Rozeveld Robert Hovden department of Materials Science and Engineering University of MichiganAnn ArborMIUSA Mathematics and Computer Science division Argonne National LaboratoryLemontILUSA Advanced Photon Source Facility Argonne National LaboratoryLemontILUSA dow Chemical Co. MidlandMIUSA department of Material Science and Engineering Cornell UniversityIthacaNew YorkUSA School of Integrative Engineering Chung-Ang UniversitySeoulRepublic of Korea department of Physics Cornell UniversityIthacaNYUSA The Rowland Institute at Harvard CambridgeMAUSA department of Electrical Engineering and Computer Science University of MichiganAnn ArborMIUSA National Center for Electron Microscopy Lawrence Berkeley National LaboratoryMolecular FoundryBerkeleyCAUSA Applied Physics Program University of MIchiganAnn ArborMIUnited States

Efforts to map atomic-scale chemistry at low doses with minimal noise using electron microscopes are fundamentally limited by inelastic ***,fused multi-modal electron microscopy offers high signal-to-noise ratio(SNR)recovery of material chemistry at nano-and atomic-resolution by coupling correlated information encoded within both elastic scattering(high-angle annular dark-field(HAAdF))and inelastic spectroscopic signals(electron energy loss(EELS)or energy-dispersive x-ray(EdX)).By linking these simultaneously acquired signals,or modalities,the chemical distribution within nanomaterials can be imaged at significantly lower doses with existing detector *** many cases,the dose requirements can be reduced by over one order of *** high SNR recovery of chemistry is tested against simulated and experimental atomic resolution data of heterogeneous nanomaterials.

关键词： materials chemistry fused

Evaluation of coarse-grained CFd-dEM models with the validation of PEPT measurements

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Particuology 2023年第11期82卷 48-63页

作者： Hanqiao Che dominik Werner jonathan Seville Tzany Kokalova Wheldon Kit Windows-Yule School of Chemical Engineering University of BirminghamB152TTUK School of Physics and Astronomy University of BirminghamBirminghamB152TTUK

Computational Fluid dynamics coupled with discrete Element Method (CFd-dEM) is a commonly used numerical method to model gas-solid flow in fluidised beds and other multiphase systems. A significant limitation of CFd-dEM is the feasibility of the realistic simulation of large numbers of particles. Coarse-graining (CG) approaches, through which groups of multiple individual particles are represented by single, larger particles, can substantially reduce the total number of particles while maintaining similar system dynamics. As these three CG models have not previously been compared, there remains some debate, however, about the best practice in the application of CG in CFd-dEM simulations. In this paper, we evaluate the performance of three typical CG methods based on simulations of a bubbling fluidised bed. This is achieved through the use of a numerical validation framework, which makes full use of the high-resolution 3d positron emission particle tracking (PEPT) measurements to rigorously validate the outputs of CFd-dEM simulations conducted using various different coarse-graining models, and various different degrees of coarse-graining. The particle flow behaviours in terms of the particle occupancy field, velocity field, circulation time, and bubble size and velocity, are comprehensively analysed. It is shown that the CG simulation starts to fail when the size ratio between the bed chamber and the particles decreases to approximately 20. It is also observed, somewhat surprisingly, that the specific CG approach applied to interparticle contact parameters does not have a substantial effect on the simulation results for the bubbling bed simulations across a wide range of CG factors.

关键词： Coarse-graining discrete element method Computational fluid dynamics CFd-dEM Positron emission particle tracking(PEPT) Bubbling fluidised bed

CLIF-SOFA and CLIF-C scores for the prognostication of acute-onchronic liver failure and acute decompensation of cirrhosis:A systematic review

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World Journal of Hepatology 2022年第12期14卷 2025-2043页

作者： Ebrahim Rashed jonathan Soldera Acute Medicine University of South WalesCardiff CF371DLUnited Kingdom

BACKGROUNd Acute-on-chronic liver failure(ACLF)is a syndrome characterized by decompensation in individuals with chronic liver disease,generally secondary to one or more extra-hepatic organ failures,implying an elevated mortality *** decompensation(Ad)is the term used for one or more significant consequences of liver disease in a short time and is the most common reason for hospital admission in cirrhotic *** European Association for the Study of Liver-Chronic-Liver Failure(EASL-CLIF)Group modified the intensive care Sequential Organ Failure Assessment score into CLIF-SOFA,which detects the presence of ACLF in patients with or without Ad,classifying it into three *** To investigate the role of the EASL-CLIF definition for ACLF and the ability of CLIF-SOFA,CLIF-C ACLF,and CLIF-C Ad scores for prognosticating ACLF or *** This study is a literature review using a standardized search method,conducted using the steps following the guidelines for reporting systematic reviews set out by the PRISMA *** specific keywords,relevant articles were found by searching PubMed,Sciencedirect,and BioMed *** databases were searched using the search terms by one reviewer,and a list of potentially eligible studies was generated based on the titles and abstracts *** data were then extracted and assessed on the basis of the Reference Citation Analysis(https://***/).RESULTS Most of the included studies used the EASL-CLIF definition for ACLF to identify cirrhotic patients with a significant risk of short-term *** primary outcome in all reviewed studies was *** of the study findings were based on an area under the receiver operating characteristic curve(AUROC)analysis,which revealed that CLIFSOFA,CLIF-C ACLF,and CLIF-C Ad scores were preferable to other models predicting 28-d *** AUROC scores were higher and able to predict all-cause mortality at 90,180,and 365 d.A total

关键词： End-stage liver disease Acute-on-chronic liver failure CLIF-SOFA CLIF-C ACLF CLIF-C Ad

Multiscale morphological analysis of bone microarchitecture around Mg-10Gd implants

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Bioactive Materials 2023年第12期30卷 154-168页

作者： Sandra Sefa jonathan Espiritu Hanna Cwieka Imke Greving Silja Flenner Olga Will Susanne Beuer d.C Florian Wieland Regine Willumeit-Romer Berit Zeller-Plumhoff Institute of Metallic Biomaterials Helmholtz Zentrum HereonGeesthachtGermany Syntellix AG HannoverGermany Institute of Materials Physics Helmholtz Zentrum HereonGeesthachtGermany Molecular Imaging North Competence Center Kiel UniversityKielGermany Fraunhofer Institut für Integrierte Systeme und Bauelementetechnologie(IISB) ErlangenGermany

The utilization of biodegradable magnesium(Mg)-based implants for restoration of bone function following trauma represents a transformative approach in orthopaedic *** such alloy,magnesium-10 weight percent gadolinium(Mg-10Gd),has been specifically developed to address the rapid degradation of Mg while enhancing its mechanical properties to promote bone *** studies have demonstrated that Mg-10Gd exhibits favorable osseointegration;however,it exhibits distinct ultrastructural adaptation in comparison to conventional implants like titanium(Ti).A crucial aspect that remains unexplored is the impact of Mg-10Gd degradation on the bone *** address this,we employed hierarchical three-dimensional imaging using synchrotron radiation in conjunction with image-based finite element *** using the methods outlined,the vascular porosity,lacunar porosity and the lacunar-canaliculi network(LCN)morphology of bone around Mg-10Gd in comparison to Ti in a rat model from 4 weeks to 20 weeks post-implantation was *** investigation revealed that within our observation period,the degradation of Mg-10Gd implants was associated with significantly lower(pdensity in the surrounding bone,compared to ***,the LCN morphology and the fluid flow analysis did not significantly differ for both implant *** summary,a more pronounced lower lacunae distribution rather than their morphological changes was detected in the surrounding bone upon the degradation of Mg-10Gd *** implies potential disparities in bone remodelling rates when compared to Ti *** findings shed light on the intricate relationship between Mg-10Gd degradation and bone microarchitecture,contributing to a deeper understanding of the implications for successful osseointegration.

关键词： Biodegradable magnesium implants Lacunar-canalicular network(LCN) Vascular porosity Synchrotron radiation micro computed tomography(SRμCT) Transmission x-ray microscopy(TXM)