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High-throughput calculations of charged point defect properties with semi-local density functional theory— performance benchmarks for materials screening applications

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npj Computational Materials 2023年第1期9卷 1628-1639页

作者： Danny Broberg Kyle Bystrom Shivani Srivastava Diana Dahliah Benjamin A.D.Williamson Leigh Weston David O.Scanlon Gian-Marco Rignanese Shyam Dwaraknath joel Varley Kristin A.Persson Mark Asta Geoffroy Hautier Materials Sciences Division Lawrence Berkeley National Laboratory1 Cyclotron RoadBerkeleyCA 94720USA Department of Materials Science and engineering University of CaliforniaBerkeleyCA 94720USA John A.Paulson School of engineering and Applied Sciences Harvard UniversityCambridgeMA 02138USA Department of Physics An-Najah National UniversityNablusPalestine Institute of Condensed Matter and Nanosciences UniversitéCatholique de LouvainChemin desÉtoiles 8B-1348 Louvain-la-NeuveBelgium Department of Materials Science and engineering NTNU Norwegian University of Science and TechnologyTrondheimNorway energy Technologies Area Lawrence Berkeley National Laboratory1 Cyclotron RoadBerkeleyCA 94720USA Department of Chemistry University College London20 Gordon StreetLondon WC1H 0AJUK Thomas Young Centre University College LondonGower StreetLondon WC1E 6BTUK Diamond Light Source Ltd. Diamond HouseHarwell Science and Innovation CampusDidcotOxfordshire OX110DEUK Lawrence Livermore National Laboratory LivermoreCA 94550USA Molecular Foundry Lawrence Berkeley National Laboratory1 Cyclotron RoadBerkeleyCA 94720USA Thayer School of engineering Dartmouth CollegeHanoverNH 03755USA

Calculations of point defect energetics with Density Functional Theory(DFT)can provide valuable insight into several optoelectronic,thermodynamic,and kinetic *** calculations commonly use methods ranging from semi-local functionals with a-posteriori corrections to more computationally intensive hybrid functional *** applications of DFT-based high-throughput computation for data-driven materials discovery,point defect properties are of interest,yet are currently excluded from available materials *** work presents a benchmark analysis of automated,semi-local point defect calculations with a-posteriori corrections,compared to 245“gold standard”hybrid calculations previously *** consider three different a-posteriori correction sets implemented in an automated workflow,and evaluate the qualitative and quantitative differences among four different categories of defect information:thermodynamic transition levels,formation energies,Fermi levels,and dopability *** highlight qualitative information that can be extracted from high-throughput calculations based on semi-local DFT methods,while also demonstrating the limits of quantitative accuracy.

关键词： properties defect correction

Optimizing care for ST-elevation myocardial infarction patients： application of systems engineering

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Journal of Geriatric Cardiology 2016年第11期13卷 883-887页

作者： joel A. Strom Charles Sand Lyndon C. Box Florida Polytechnic University IST Building 4700 Research Way Lakeland FL USA Department of emergency Medicine St. Joseph's Hospital 3001 W. Dr. Martin Luther King Jr. Blvd. Tampa FL USA Air Methods Bayflite 701 6th St S St. Petersburg FL USA West Valley Medical Group 1906 Fairview Ave #230 Caldwell ID USA

Timely reperfusion for patients with an ST-elevation myocardial infarction (STeMI) reduces myocardial cell loss resulting in preserved LV performance, a reduced incidence of congestive heart failure, and significantly lower early and late mortality, while conversely, any delay in reperfusion has a deleterious effect on morbidity and mortality. Originally, the recommended time-to-treatment targets focused on hospital arrival to treatment metrics, e.g., ≤ 30 min from hospital arrival to fibrinolytic drug administration. Subsequent research established primary percutaneous coronary intervention (PCI) to be the more effective reperfusion strategy with an initial goal of hospital door-to-balloon (updated to door-to-device) time ≤ 90 min. Recent ACC/AHA STeMI treatment guidelines recommended primary PCI as the preferred reperfusion strategy, if a first medical contact-to-device (FMC-D) time ≤ 90 min could be achieved for patients directly transported by emergency medical systems (eMS) to a PCI-hospital or ≤ 120 min for those who are initially transported to a STeMI referral (non-PCI) hospital. establishment of regional systems of STeMI care was strongly recommended in order to facilitate the achievement of these time-to-treatment goals. These STeMI care systems have evolved over the last 10 years from relatively simple hub and spoke designs, encompassing one or at most a few non-PCI hospitals and eMS services referring to a single PCI-hospital, to more complex systems serving large metropolitan area to those serving regions comprised of multiple counties or an entire state. Outside of the United States, where national health care systems exist, STeMI systems may encompass entire countries, but with varying degrees of penetration. While tailored to the particular needs and condi tions of their communities, they are all designed to facilitate the achievement of guideline-recommended time-to-treatment goals by incorporating a number of common components (Table 1).

关键词：主要经皮的 angioplasty 圣举起心肌的梗塞照顾系统

3D printed fiber sockets for plug and play micro-optics

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International Journal of extreme Manufacturing 2021年第1期3卷 122-129页

作者： Parvathi S Nair Jonathan Trisno Hongtao Wang joel K W Yang Singapore University of Technology and Design 8 Somapah Road487372Singapore Institute of Materials Research and engineering(IMRe) A^(∗)STAR138634Singapore

Integrating micro-optical components at the end facet of an optical fiber enables compact optics to shape the output beam(***,focusing,and coupling to free space elements or photonic integrated circuits).However,the scalability of this approach is a longstanding challenge as these components must be aligned onto individual fiber *** this paper,we propose a socket that enables easy slotting of fibers,self-alignment,and coupling onto micro-optical *** integrated socket can be detached from the substrate upon fiber insertion to create a stand-alone optical *** is done using nanoscale 3D printing via two-photon polymerization lithography onto glass substrates,which allows multiple sockets to be patterned in a single *** investigated variations in socket design and evaluated the performance of optical elements for telecom *** obtained an alignment accuracy of∼3.5μ*** socket designs can be customized for high efficiency chip to fiber coupling and extended to other spectral ranges for free-form optics.

关键词： integrated socket alignment fiber slotting fiber connector two-photon polymerization lithography

evaluation of a chitosan-polyethylene glycol paste as a local antibiotic delivery device

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世界骨科杂志：英文版 2017年第2期8卷 130-141页

作者： Cheyenne S Rhodes Christopher M Alexander joel M Berretta Harry S Courtney Karen e Beenken Mark S Smeltzer joel D Bumgardner Warren O Haggard J Amber Jennings Department of Biomedical engineering University of Memphis Department of Medicine University of Tennessee Health Science CenterVeterans Affairs Medical Center Department of Microbiology and Immunology University of Arkansas for Medical Sciences

AIM To investigate the efficacy of a chitosan/polyethylene glycol blended paste as a local antibiotic delivery device, particularly in musculoskeletal *** Acidic(A) chitosan sponges and neutralized(N) chitosan/polyethylene glycol(PeG) blended sponges were combined in ratios of 3A:2N, 1A:1N, and 2A:3N; then hydrated with phosphate buffered saline to form a chitosan/PeG paste(CPP). Both in vitro and in vivo studies were conducted to determine the potential CPP has as a local antibiotic delivery device. In vitro biocompatibility was assessed by the cytotoxic response of fibroblast cells exposed to the experimental groups. Degradation rate was measured as the change in dry mass due to lysozyme based degradation over a 10-d period. The antibiotic elution profiles and eluate activity of CPP were evaluated over a 72-h period. To assess the in vivo antimicrobial efficacy of the CPP, antibiotic-loaded paste samples were exposed to subcutaneously implanted murine catheters inoculated with Staphylococcus aureus. Material properties of the experimental paste groups were evaluated by testing the ejection force from a syringe, as well as the adhesion to representative musculoskeletal tissue *** The highly acidic CPP group, 3A:2N, displayed significantly lower cell viability than the control sponge group. The equally distributed group, 1A:1N, and the highly neutral group, 2A:3N, displayed similar cell viability to the control sponge group and are deemed biocompatible. The degradation studies revealed CPP is more readily degradable than the chitosan sponge control group. The antibiotic activity studies indicated the CPP groups released antibiotics at a constant rate and remained above the minimum inhibitory concentrations of the respective test bacteria for a longer time period than the control chitosan sponges, as well as displaying a minimized burst release. The in vivo functional model resulted in complete bacterial infection prevention in all catheters tr

关键词： Chitosan Polyethylene glycol Paste Local antibiotic delivery Biofilm Bacterial infection

Disbond detection with piezoelectric wafer active sensors in RC structures strengthened with FRP composite overlays

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earthquake engineering and engineering Vibration 2003年第2期2卷 213-223页

作者： Victor Giurgiutiu Kent Harries Michael Petrou joel Bost Josh B.Quattlebaum Department of Mechanical engineering University of South CarolinaUSA Associate Professor Department of Civil and environmental engineering University of South CarolinaUSA Assistant Professor Department of Civil and environmental engineering University of South CarolinaUSA Associate Professor Department of Mechanical engineering University of South CarolinaUSA Undergraduate Research Assistant Department of Civil and environmental engineering University of South CarolinaUSA Graduate Research Assistant

The capability of embedded piezoelectric wafer active sensors(PWAS)to perform in-situ nondestructive evaluation(NDe)for structural health monitoring(SHM)of reinforced concrete(RC)structures strengthened with fiber reinforced polymer(FRP)composite overlays is ***,the disbond detection method were developed on coupon specimens consisting of concrete blocks covered with an FRP composite *** was found that the presence of a disbond crack drastically changes the electromecfianical(e/M)impedance spectrum lneasurcd at the PWAS *** spectral changes depend on the distance between the PWAS and the crack ***,large scale experiments were conducted on a RC beam strengthened with carbon fiber reinforced polymer(CFRP)composite *** beam was subject to an accelerated fatigue load regime in a three-point bending configuration up to a total of 807,415 *** these fatigue tests,the CFRP overlay experienced disbonding beginning at about 500,000 *** PWAS were able to detect the disbonding before it could be reliably seen by visual *** correlation between the PWAS readings and the position and extent of disbond damage was *** preliminary results demonstrate the potential of PWAS technology for SHM of RC structures strengthened with FRP composite overlays.

关键词： FRP composite overlays composite strengthening and rehabilitation structural health monitoring piezoelectric wafer active sensors e/M impedance aging infrastructure disbond damage PWAS

Practical starter pig amino acid requirements in relation to immunity,gut health and growth performance

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Journal of Animal Science and Biotechnology 2014年第3期5卷 251-261页

作者： Bob Goodband Mike Tokach Steve Dritz joel DeRouchey Jason Woodworth Department of Animal Sciences and Industry Kansas State University Department of Diagnostic Medicine/Pathobiology College of Veterinary MedicineKansas State University

Immune system activation begins a host of physiological responses. Infectious agents are recognized by monocytes and macrophages which in turn stimulate cytokine production. It is the hormone-like factors called cytokines that orchestrate the immune response. The classic responses observed with immune system activation and cytokine production include： anorexia, fever, lethargy, recruitment of other immune cells, and phagocytosis. While production of immune system components is known to require some amino acids, increases in amino acid requirements are more than offset by the associated decrease in protein accretion and increased muscle protein degradation that also accompanies immune system activation. However, the biggest impact of cytokine production is a decrease in feed intake. Therefore, as feed intake decreases, the energy needed to drive protein synthesis is also decreased. This suggests that diets should still be formulated on a similar calorie：lysine ratio as those formulated for non-immune challenged pigs. The evidence is sparse or equivocal for increasing nutrient requirements during an immune challenge. Nutritionists and swine producers should resist the pressure to alter the diet, limit feed, or add expensive feed additives during an immune challenge. While immune stimulation does not necessitate changes in diet formulation, when pigs are challenged with non-pathogenic diarrhea there are potential advantages on gut health with the increased use of crystalline amino acids rather than intact protein sources （i.e., soybean meal）. This is because reducing crude protein decreases the quantity of fermentable protein entering the large intestine, which lowers post weaning diarrhea. It also lowers the requirement for expensive specialty protein sources or other protein sources such as soybean meal that present immunological challenges to the gut. The objective of this review is two-fold. The first is to discuss immunity by nutrition interactions, or lack thereo

关键词： Amino acids Immunity Pigs Requirements

A one-step,tunable method of selective reactive sputter deposition as a wrinkling approach for silver/polydimethylsiloxane for electrically conductive pliable surfaces

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Microsystems & Nanoengineering 2022年第4期8卷 221-231页

作者： joel Y.Y.Loh Ali Zeineddine Moein Shayegannia Robyn McNeil Liam McRae Nazir P.Kherani Department of electrical and Computing engineering University of TorontoTorontoON M5S 3G4Canada Department of Material Science and engineering University of TorontoTorontoON M5S 3E4Canada

The wrinkle period and morphology of a metal thin film on an elastic substrate is typically controlled by modifying the substrate before carrying out additional metal deposition ***,we show that a simultaneously selective and reactive sputtering plasma that modifies the surface of a polydimethylsiloxane(PDMS)substrate while not reacting with the metal during the deposition process decreases the wrinkle wavelength and induces additional wrinkling components and features such as ripples or *** selective reaction of the nitrogen plasma with PDMS functionalizes the siloxane surface into silicon *** hardens the immediate surface of PDMS,with a quadratic increase in the Young’s modulus as a function of the sputtering flow *** increase in the critical strain mismatch and the corresponding presence of folds in the nitrogen-modified wrinkled silver film form a suitable plasmonic platform for surface-enhanced Raman spectroscopy(SeRS),yielding an enhancement factor of 4.8×105 for detecting *** enhancement is linked to the emergence of electromagnetic hotspots from surface plasmon polariton coupling between the folds/wrinkles,which in turn enables the detection of low concentrations of organics using ***,when strained,the nitrogen-modified wrinkles enhance electrical conductivity by a factor of 12 compared with unmodified ***,the optical properties of the substrate can be tuned by altering the N2 *** simple addition of nonreactive nitrogen to silver sputtering enables simultaneous PDMS hardening and growth of the silver film and together provide a new avenue for tuning wrinkling parameters and enhancing the electrical conductivity of pliable surfaces.

关键词： silver reactive film

A T follicular helper cell origin for T regulatory type 1 cells

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Cellular & Molecular Immunology 2023年第5期20卷 489-511页

作者： Patricia Solé Jun Yamanouchi Josep Garnica Muhammad Myn Uddin Robert Clarke joel Moro Nahir Garabatos Shari Thiessen Mireia Ortega Santiswarup Singha Debajyoti Mondal César Fandos Julio Saez-Rodriguez Yang Yang Pau Serra Pere Santamaria Institut D'investigacions Biomediques August Pi i Sunyer BarcelonaSpain Department of Microbiology Immunology and Infectious DiseasesSnyder Institute for Chronic DiseasesCumming School of MedicineUniversity of CalgaryCalgaryABCanada Institute of Computational Biomedicine Faculty of MedicineHeidelberg University HeidelbergGermany Department of Biochemistry and Molecular Biology Cumming School of MedicineUniversity of CalgaryCalgaryABCanada.

Chronic antigenic stimulation can trigger the differentiation of antigen-experienced CD4+T cells into T regulatory type 1(TR1)cells,a subset of interleukin-10-producing Treg cells that do not express *** identities of the progenitor(s)and transcriptional regulators of this T-cell subset remain ***,we show that the peptide-major histocompatibility complex class Il(pMHCll)monospecific immunoregulatory T-cell pools that arise in vivo in different genetic backgrounds in response to pMHCll-coated nanoparticles(pMHCll-NPs)are invariably comprised of oligoclonal subpools of T follicular helper(TFH)and TR1 cells with a nearly identical clonotypic composition but different functional properties and transcription factor expression *** analyses of scRNAseq data and multidimensional mass cytometry revealed progressive downregulation and upregulation of TFH and TR1 markers,***,pMHCIl-NPs trigger cognate TR1 cell formation in TFH cell-transfused immunodeficient hosts,and T-cell-specific deletion of Bcl6 or Irf4 blunts both the TFH expansion and TR1 formation induced by *** contrast,deletion of Prdm1 selectively abrogates the TFH-to-TR1 ***6 and Prdm1 are also necessary for anti-CD3 mAbinduced TR1 ***,TFH cells can differentiate into TR1 cells in vivo,and BLIMP1 is a gatekeeper of this cellular reprogramming event.

关键词： T-regulatory type 1(TR1)cells autoimmunity T follicular helper(TFH)cells transdifferentiation nanomedicine

Thermal conditioning of quail embryos has transgenerational and reversible long‑term effects

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Journal of Animal Science and Biotechnology 2023年第6期14卷 2428-2438页

作者： Anais Vitorino Carvalho Christelle Hennequet‑Antier Romuald Rouger joel Delaveau Thierry Bordeau Sabine Crochet Nathalie Courousse Frederique Pitel Anne Collin Vincent Coustham INRAe Universite de ToursBOA37380 ToursNouzillyFrance INRAe CNRSIFCEUniversite de ToursPRC37380 ToursNouzillyFrance Universite Paris-Saclay INRAEMaIAGE78350 Jouy‑en‑JosasFrance INRAe Bioinf OmicsUniversite Paris-SaclayMIGALE Bioinformatics Facility78350 Jouy‑en‑JosasFrance SYSAAF 37380 NouzillyFrance INRAe PEAT37380 NouzillyFrance INRAe INPTENVTUniversite de ToulouseGenPhySE31326 Castanet‑TolosanFrance INRAe Universite de Pau&Pays de L’AdourNuMeAE2S UPPAAquapole64310 Saint‑Pee‑Sur‑NivelleFrance

Background In the current context of global warming,thermal manipulation of avian embryos has received increasing attention as a strategy to promote heat tolerance in avian species by simply increasing the egg incubation ***,because of their likely epigenetic origin,thermal manipulation effects may last more than one generation with consequences for the poultry *** this work,a multigenerational and transgenerational analysis of thermal manipulation during embryogenesis was performed to uncover the long-term effects of such *** Thermal manipulation repeated during 4 generations had an effect on hatchability,body weight,and weight of eggs laid in Japanese quails,with some effects increasing in importance over ***,the effects on body weight and egg weight could be transmitted transgenerationally,suggesting non-genetic inheritance *** hypothesis is reinforced by the observed reversion of the effect on growth after five unexposed ***,a beneficial effect of thermal manipulation on heat tolerance was observed a few days after hatching,but this effect was not *** Our multigenerational study showed that thermal conditioning of quail embryos has a beneficial effect on post-hatch heat tolerance hampered by transgenerational but reversible defects on *** that no genetic variability underlies these changes,this study provides the first demonstration of epigenetic inheritance of traits induced by environmental temperature modification associated with long-term impacts in an avian species.

关键词： Avian embryo Programming Temperature Transgenerational inheritance