Interaction of an edge dislocation with a coated elliptic inclusion

a b s t r a c t This paper presents an analytical solution for plane elasticity problems of an elliptically cylindrical layered media subject to an arbitrary edge dislocation. Based on the technique of conformal mapping and the method of analytical continuation in conjunction with the alternating technique, the general expressions of the displacements and stresses, where an edge dislocation is located in matrix, coating layer and inclusion are obtained. The numerical results of image forces exerted on a generalized edge dislocation are carried out by using the generalized Peach-Koehler equation. As a numerical illustration, both the image forces and equilibrium positions are presented for different material combinations and relative thickness of a coating layer. The result shows that the thickness and the shear modulus of the coating layer have a strong influence on the stability of dislocation

Fractographic Identification of Fracture Origin Mainly Controlled by the Intensity of Singular Stress Field (ISSF) in Prismatic Butt Joint with Corner Fillet

In this study, the fracture origin is identified for the prismatic butt joints whose debonding condition can be expressed as a constant value of the ISSF. The ISSF variation is newly analyzed along the interface side by considering the real specimen geometry with chamfer at the corner. The detail fractographic observation shows that most of the fracture starts from the maximum ISSF region at the interface side instead of the interface corner. When the bondline thickness h is larger, the fracture origin can be seen at sub-surface because the stress triaxiality decreases inside of the specimen. The fracture origin under thermal loading can be estimated similarly because of the coincidence the ISSF variations

Advances in Molecular Quantum Chemistry Contained in the Q-Chem 4 Program Package

A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and open-shell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces. In addition, a selection of example case studies that illustrate these capabilities is given. These include extensive benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller–Plesset (MP2) methods for intermolecular interactions, a variety of parallel performance benchmarks, and tests of the accuracy of implicit solvation models. Some specific chemical examples include calculations on the strongly correlated Cr2 dimer, exploring zeolite-catalysed ethane dehydrogenation, energy decomposition analysis of a charged ter-molecular complex arising from glycerol photoionisation, and natural transition orbitals for a Frenkel exciton state in a nine-unit model of a self-assembling nanotube

Robust estimation of bacterial cell count from optical density

Optical density (OD) is widely used to estimate the density of cells in liquid culture, but cannot be compared between instruments without a standardized calibration protocol and is challenging to relate to actual cell count. We address this with an interlaboratory study comparing three simple, low-cost, and highly accessible OD calibration protocols across 244 laboratories, applied to eight strains of constitutive GFP-expressing E. coli. Based on our results, we recommend calibrating OD to estimated cell count using serial dilution of silica microspheres, which produces highly precise calibration (95.5% of residuals <1.2-fold), is easily assessed for quality control, also assesses instrument effective linear range, and can be combined with fluorescence calibration to obtain units of Molecules of Equivalent Fluorescein (MEFL) per cell, allowing direct comparison and data fusion with flow cytometry measurements: in our study, fluorescence per cell measurements showed only a 1.07-fold mean difference between plate reader and flow cytometry data

New genetic loci link adipose and insulin biology to body fat distribution.

Body fat distribution is a heritable trait and a well-established predictor of adverse metabolic outcomes, independent of overall adiposity. To increase our understanding of the genetic basis of body fat distribution and its molecular links to cardiometabolic traits, here we conduct genome-wide association meta-analyses of traits related to waist and hip circumferences in up to 224,459 individuals. We identify 49 loci (33 new) associated with waist-to-hip ratio adjusted for body mass index (BMI), and an additional 19 loci newly associated with related waist and hip circumference measures (P < 5 × 10(-8)). In total, 20 of the 49 waist-to-hip ratio adjusted for BMI loci show significant sexual dimorphism, 19 of which display a stronger effect in women. The identified loci were enriched for genes expressed in adipose tissue and for putative regulatory elements in adipocytes. Pathway analyses implicated adipogenesis, angiogenesis, transcriptional regulation and insulin resistance as processes affecting fat distribution, providing insight into potential pathophysiological mechanisms

AI is a viable alternative to high throughput screening: a 318-target study

: High throughput screening (HTS) is routinely used to identify bioactive small molecules. This requires physical compounds, which limits coverage of accessible chemical space. Computational approaches combined with vast on-demand chemical libraries can access far greater chemical space, provided that the predictive accuracy is sufficient to identify useful molecules. Through the largest and most diverse virtual HTS campaign reported to date, comprising 318 individual projects, we demonstrate that our AtomNet® convolutional neural network successfully finds novel hits across every major therapeutic area and protein class. We address historical limitations of computational screening by demonstrating success for target proteins without known binders, high-quality X-ray crystal structures, or manual cherry-picking of compounds. We show that the molecules selected by the AtomNet® model are novel drug-like scaffolds rather than minor modifications to known bioactive compounds. Our empirical results suggest that computational methods can substantially replace HTS as the first step of small-molecule drug discovery

Impact of opioid-free analgesia on pain severity and patient satisfaction after discharge from surgery: multispecialty, prospective cohort study in 25 countries

Background: Balancing opioid stewardship and the need for adequate analgesia following discharge after surgery is challenging. This study aimed to compare the outcomes for patients discharged with opioid versus opioid-free analgesia after common surgical procedures.Methods: This international, multicentre, prospective cohort study collected data from patients undergoing common acute and elective general surgical, urological, gynaecological, and orthopaedic procedures. The primary outcomes were patient-reported time in severe pain measured on a numerical analogue scale from 0 to 100% and patient-reported satisfaction with pain relief during the first week following discharge. Data were collected by in-hospital chart review and patient telephone interview 1 week after discharge.Results: The study recruited 4273 patients from 144 centres in 25 countries; 1311 patients (30.7%) were prescribed opioid analgesia at discharge. Patients reported being in severe pain for 10 (i.q.r. 1-30)% of the first week after discharge and rated satisfaction with analgesia as 90 (i.q.r. 80-100) of 100. After adjustment for confounders, opioid analgesia on discharge was independently associated with increased pain severity (risk ratio 1.52, 95% c.i. 1.31 to 1.76; P &lt; 0.001) and re-presentation to healthcare providers owing to side-effects of medication (OR 2.38, 95% c.i. 1.36 to 4.17; P = 0.004), but not with satisfaction with analgesia (beta coefficient 0.92, 95% c.i. -1.52 to 3.36; P = 0.468) compared with opioid-free analgesia. Although opioid prescribing varied greatly between high-income and low- and middle-income countries, patient-reported outcomes did not.Conclusion: Opioid analgesia prescription on surgical discharge is associated with a higher risk of re-presentation owing to side-effects of medication and increased patient-reported pain, but not with changes in patient-reported satisfaction. Opioid-free discharge analgesia should be adopted routinely

Thermal Stress Analysis for Rapid Thermal Processor

Within the framework of linearized thermoelasticity theory, the temperature and thermal stresses on the wafer for the rapid thermal processor are solved by using the finite-difference approach and a trapezoidal integration technique, respectively. Although the equations governing the present thermoelastic system are coupled in nature, the temperature can still be obtained independently due to the fact that the coupling term is negligible as a result of the strain rate being extremely small as compared with unity. Based on the maximum shear stress failure criterion, the calculated results show that material failure always occurs at the edge of the wafer at the beginning of cooling processes. Furthermore, the maximum stress control scheme is proved to be more efficient that it can significantly reduce the required cooling time and thermal budgets. Thus, the conventional constant cooling-rate control scheme or linear temperature ramp-down scheme is not appropriate for the rapid thermal processor

Increasing Bending Strength and Pullout Strength in Conical Pedicle Screws: Biomechanical Tests and Finite Element Analyses

Study Design: Comparative in vitro biomechanical study and finite element analysis. Objectives: To investigate the bending strength and pullout strength of conical pedicle screws, as compared with conventional cylindrical screws. Summary of Background Data: Transpedicle screw fixation, the gold standard of spinal fixation, is threatened by screw failure. Conical screws can resist screw breakage and loosening. However, biomechanical studies of bending strength have been lacking, and the results of pullout studies have varied widely. Methods: Ten types of pedicle screws with different patterns of core tapering and core diameter were specially manufactured with good control of all other design factors. The stiffness, yielding strength, and fatigue life of the pedicle screws were assessed by cantilever bending tests using high-molecular-weight polyethylene. The pullout strength was assessed by pullout tests using polyurethane foam. Concurrently, 3-dimensional finite element models simulating these mechanical tests were created, and the results were correlated to those of the mechanical tests. Results: In bending tests, conical screws had substantially higher stiffness, yielding strength, and fatigue life than cylindrical screws (P < 0.01), especially when there was no step at the thread-shank junction. In pullout tests, pullout strength was higher in screws with a conical core and smaller core diameter and also in situations with higher foam density (P < 0.01). In finite element analysis, the maximal deflection and maximal tensile stress were closely related to yielding strength (r = - 0.9 1) and fatigue life (r = - 0.95), respectively, in the bending analyses. The total reaction force was closely related to the pullout strength in pullout analyses (r = 0. 84 and 0.91 for different foam densities). Conclusions: Conical screws effectively increased the bending strength and pullout strength simultaneously. The finite element analyses reliably predicted the results of the mechanical tests