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We describe a simple method to determine, from ab initio calculations, the complete orientation dependence of interfacial free energies in solid-state crystalline systems. We illustrate the method with an application to precipitates in the A1-Ti alloy system. The method combines the cluster expansion formalism in its most general form (to model the system's energetics) with the inversion of the well known Wulff construction (to recover interfacial energies from equilibrium precipitate shapes). Although the inverse Wulff construction only provides the relative magnitude of the various interfacial free energies, absolute free energies can be recovered from a calculation of a single, conveniently chosen, planar interface. The method is able to account for essentially all sources of entropy (arising from phonons, bulk point defects, as well as interface roughness) and is thus able to transparently handle both atomically smooth and rough interfaces. The approach expresses the resulting orientation dependence of the interfacial properties using symmetry adapted bases for general orientation dependent quantities. As a byproduct, this paper thus provides a simple and general method to generate such basis functions, which prove useful in a variety of other applications, for instance to represent the anisotropy of the so-called constituent strain elastic energy. [ABSTRACT FROM AUTHOR]

Introduction: Digital exposure notifications are a novel public health intervention used during the COVID-19 pandemic to alert users of possible COVID-19 exposure. We seek to quantify the effectiveness of Washington State's digital exposure notification system, WA Notify, as measured by the number of COVID-19 cases averted during a 1-year period., Methods: While maintaining individuals' privacy, WA Notify collected data that could be used to evaluate the system's effectiveness. This article uses these and other data and builds on a previous model to estimate the number of cases averted by WA Notify. Novel estimates of some model parameters are possible because of improvements in the quality and breadth of data reported by WA Notify., Results: We estimate that WA Notify averted 64,000 (sensitivity analysis: 35,000-92,000) COVID-19 cases in Washington State during the study period from 1 March 2021 to 28 February 2022. During this period, there were an estimated 1,089,000 exposure notifications generated and 155,000 cases reported to WA Notify. During the last 78 days of the study period, the median estimated number of daily active users was 1,740,000., Discussion: We believe WA Notify reduced the impact of the COVID-19 pandemic in Washington State and that similar systems could reduce the impact of future communicable disease outbreaks., Competing Interests: LM and NP were employed by the Mountain Whisper Light. The remaining authors declare that the research was conducted in the absence of any commercial or financial relationships that could be construed as a potential conflict of interest., (Copyright © 2024 Elder, Arrouzet, Miljacic, Karras, Higgins, West, Lorigan, Revere, Polissar, Segal, Lober and Baseman.)

Background: Traumatic brain injury (TBI) is a major cause of death and disability. Episodes of hypotension are associated with worse TBI outcomes. Our aim was to model the real-time risk of intraoperative hypotension in TBI patients, compare machine learning and traditional modeling techniques, and identify key contributory features from the patient monitor and medical record for the prediction of intraoperative hypotension., Methods: The data included neurosurgical procedures in 1005 TBI patients at an academic level 1 trauma center. The clinical event was intraoperative hypotension, defined as mean arterial pressure <65 mm Hg for 5 or more consecutive minutes. Two types of models were developed: one based on preoperative patient-level predictors and one based on intraoperative predictors measured per minute. For each of these models, we took 2 approaches to predict the occurrence of a hypotensive event: a logistic regression model and a gradient boosting tree model., Results: The area under the receiver operating characteristic curve for the intraoperative logistic regression model was 0.80 (95% confidence interval [CI]: 0.78-0.83), and for the gradient boosting model was 0.83 (95% CI: 0.81-0.85). The area under the precision-recall curve for the intraoperative logistic regression model was 0.16 (95% CI: 0.12-0.20), and for the gradient boosting model was 0.19 (95% CI: 0.14-0.24). Model performance based on preoperative predictors was poor. Features derived from the recent trend of mean arterial pressure emerged as dominantly predictive in both intraoperative models., Conclusions: This study developed a model for real-time prediction of intraoperative hypotension in TBI patients, which can use computationally efficient machine learning techniques and a streamlined feature-set derived from patient monitor data., Competing Interests: Unrelated to this study, B.G.N. holds equity in Perimatics LLC and is its Chief Solution Architect. D.S.H. reports research grants from GE Healthcare, Philips Healthcare, Canon America Medical Systems, and Siemens Healthineers, outside this study. The remaining authors have no conflicts of interest to declare., (Copyright © 2021 Wolters Kluwer Health, Inc. All rights reserved.)

Background: Irrigation is commonly used as an adjuvant treatment during the intralesional curettage of bone tumors. The goal of the present study was to analyze the in vitro cytotoxicity of commonly used irrigation solutions on chondrosarcoma and giant cell tumor (GCT) cells as there is no consensus on which solution leads to the greatest amount of cell death., Methods: An in vitro evaluation was performed by exposing human GCT and human chondrosarcoma cell lines to 0.9% saline solution, sterile water, 70% ethanol, 3% hydrogen peroxide, 0.05% chlorhexidine gluconate (CHG), and 0.3% povidone iodine solutions independently for 2 and 5 minutes. A low-cytotoxicity control (LCC) and a high-cytotoxicity control (HCC) were established to determine the mean cytotoxicity of each solution and each solution's superiority to LCC and non-inferiority to HCC., Results: The present study demonstrated that 0.05% CHG was non-inferior to the HCC when chondrosarcoma was exposed for 5 minutes and when GCT was exposed for 2 and 5 minutes (mean cytotoxicity, 99% to 102%) (p < 0.003 for all). Sterile water was superior to the LCC when chondrosarcoma was exposed for 5 minutes and when GCT was exposed for 2 minutes (mean, 28% to 37%) (p < 0.05). Sterile water (mean, 18% to 38%) (p < 0.012) and 3% hydrogen peroxide (mean, 7% to 16%) (p < 0.001) were both inferior to the HCC. The 3 other solutions were non-superior to the LCC (mean, -24% to -5%) (p < 0.023)., Conclusions: In vitro irrigation in 0.05% CHG provided high cytotoxicity, comparable with the HCC. Therefore, the use of a 0.05% CHG solution clinically could serve as a potential chemical adjuvant during intralesional curettage of chondrosarcoma and GCT., Clinical Relevance: In an effort to reduce the burden of residual tumor cells, irrigation solutions are often utilized as adjuvant local therapy. Use of a 0.05% CHG solution clinically could serve as a potential chemical adjuvant to intralesional curettage of chondrosarcoma and GCT. Further in vivo studies may be indicated to assess clinical outcomes and safety associated with the use of 0.05% CHG in the treatment of chondrosarcoma and GCT., Competing Interests: Disclosure: The Disclosure of Potential Conflicts of Interest forms are provided with the online version of the article ( http://links.lww.com/JBJS/H220 )., (Copyright © 2022 by The Journal of Bone and Joint Surgery, Incorporated.)

We conducted a seroprevalence survey to estimate the true number of infections with SARS-CoV-2, the virus that causes COVID-19, in King County as of August 2020 by measuring the proportion of residents from who had antibodies against the virus. Participants from 727 households took part in a cross-sectional address-based household survey with random and non-random samples and provided dried blood spots that were tested for total antibody against the viral nucleocapsid protein, with confirmatory testing for immunoglobulin G against the spike protein. The data were weighted to match King County's population based on sex, age group, income, race, and Hispanic status. After weighting and accounting for the accuracy of the tests, our best overall estimate of anti-SARS-CoV-2 seroprevalence in King County as of August 2020 is 3.9% (95% confidence interval (CI) 2.4%-6.0%) with an effective sample size of 589. Comparing seroprevalence with positive test reports, our survey suggests that viral testing underestimated incidence by a factor of about five and suggests that the proportion of cases that were serious (based on hospitalization) or fatal was 2.4% and 0.8%, respectively. Prevalence varied by subgroup; households reporting incomes at or below $100,000 in 2019 had nearly five times higher estimated antibody prevalence than those with incomes above $100,000. Those reporting non-White/non-Asian race had roughly seven times higher estimated antibody prevalence than those reporting White race. This survey was noteworthy for including people of all ages; among all age groups, the weighted estimate of prevalence was highest in older teens and young adults and lowest in young children, although these differences were not statistically significant., Competing Interests: The authors have declared that no competing interests exist.

Background: Publications regarding anatomic total shoulder arthroplasty (TSA) have consistently reported that they provide significant improvement for patients with glenohumeral arthritis. New TSA technologies that have been introduced with the goal of further improving these outcomes include preoperative computed tomography (CT) scans, 3-dimensional preoperative planning, patient-specific instrumentation, stemless and short-stemmed humeral components, as well as metal-backed, hybrid, and augmented glenoid components. The benefit of these new technologies in terms of patient-reported outcomes is unknown., Methods: We reviewed 114 articles presenting preoperative and postoperative values for commonly used patient-reported metrics. The results were analyzed to determine whether patient outcomes have improved over the 20 years during which new technologies became available., Results: The analysis did not identify evidence that the results of TSA were statistically or clinically improved over the 2 decades of study or that any of the individual technologies were associated with significant improvement in patient outcomes., Conclusions: Additional research is required to document the clinical value of these new technologies to patients with glenohumeral arthritis., Level of Evidence: Therapeutic Level IV. See Instructions for Authors for a complete description of levels of evidence., Competing Interests: Disclosure: The authors indicated that no external funding was received for any aspect of this work. On the Disclosure of Potential Conflicts of Interest forms, which are provided with the online version of the article, one or more of the authors checked “yes” to indicate that the author had a relevant financial relationship in the biomedical arena outside the submitted work and “yes” to indicate that the author had other relationships or activities that could be perceived to influence, or have the potential to influence, what was written in this work (http://links.lww.com/JBJS/G350)., (Copyright © 2021 by The Journal of Bone and Joint Surgery, Incorporated.)

"Molecular squares" formed from Re(CO)(3)Cl corners and porphyrin sides have potential applications as hosts for catalytic sites and as building blocks for membranes. In these materials, knowledge of the conformations of the squares is important. Molecular-mechanics (MM) and density-functional (DF) calculations have been used iteratively in this work to find the minimum-energy configurations of several porphyrin molecular squares. MM predicts that the steric and torsional interactions at connecting junctures of the square framework determine the overall geometry. Torsional degrees of freedom around these junctures were therefore analyzed using DF methods, giving further insight and helping choose among MM force-field options. Single-point DF calculations on the entire squares showed that the energy and conformation of the entire square could be reliably obtained by performing DF calculations on the critical elements of the square and then piecing them together. This "piecewise" strategy allows for both the major torsional motions and the most important local relaxations of large supramolecular species such as molecular squares.