Perspective: How good is DFT for water?

Kohn-Sham density functional theory (DFT) has become established as an indispensable tool for investigating aqueous systems of all kinds, including those important in chemistry, surface science, biology and the earth sciences. Nevertheless, many widely used approximations for the exchange-correlation (XC) functional describe the properties of pure water systems with an accuracy that is not fully satisfactory. The explicit inclusion of dispersion interactions generally improves the description, but there remain large disagreements between the predictions of different dispersion-inclusive methods. We present here a review of DFT work on water clusters, ice structures and liquid water, with the aim of elucidating how the strengths and weaknesses of different XC approximations manifest themselves across this variety of water systems. Our review highlights the crucial role of dispersion in describing the delicate balance between compact and extended structures of many different water systems, including the liquid. By referring to a wide range of published work, we argue that the correct description of exchange-overlap interactions is also extremely important, so that the choice of semi-local or hybrid functional employed in dispersion-inclusive methods is crucial. The origins and consequences of beyond-2-body errors of approximate XC functionals are noted, and we also discuss the substantial differences between different representations of dispersion. We propose a simple numerical scoring system that rates the performance of different XC functionals in describing water systems, and we suggest possible future developments

Personal protective equipment for reducing the risk of COVID-19 infection among healthcare workers involved in emergency trauma surgery during the pandemic: An umbrella review protocol

Introduction Many healthcare facilities in low-income and middle-income countries are inadequately resourced and may lack optimal organisation and governance, especially concerning surgical health systems. COVID-19 has the potential to decimate these already strained surgical healthcare services unless health systems take stringent measures to protect healthcare workers (HCWs) from viral exposure and ensure the continuity of specialised care for patients. The objective of this broad evidence synthesis is to identify and summarise the available literature regarding the efficacy of different personal protective equipment (PPE) in reducing the risk of COVID-19 infection in health personnel caring for patients undergoing trauma surgery in low-resource environments. Methods We will conduct several searches in the L·OVE (Living OVerview of Evidence) platform for COVID-19, a system that performs automated regular searches in PubMed, Embase, Cochrane Central Register of Controlled Trials and over 30 other sources. The search results will be presented according to the Preferred Reporting Items for Systematic Reviews and Meta-Analyses flow diagram. This review will preferentially consider systematic reviews of experimental and quasi-experimental studies, as well as individual studies of such designs, evaluating the effect of different PPE on the risk of COVID-19 infection in HCWs involved in emergency trauma surgery. Critical appraisal of eligible studies for methodological quality will be conducted. Data will be extracted using the standardised data extraction tool in Covidence. Studies will, when possible, be pooled in a statistical meta-analysis using JBI SUMARI. The Grading of Recommendations, Assessment, Development and Evaluation approach for grading the certainty of evidence will be followed and a summary of findings will be created. Ethics and dissemination Ethical approval is not required for this review. The plan for issemination is to publish review findings in a peer-reviewed journal and present findings at high-level conferences that engage the most pertinent stakeholders

Scalable Resource Control in Active Networks

The increased complexity of the service model relative to store-and-forward routers has made resource management one of the paramount concerns in active networking research and engineering. In this paper,we address two major challenges in scaling resource management-to-many-node active networks. The first is the use of market mechanisms and trading amongst nodes and programs with varying degrees of competition and cooperation to provide a scalable approach to managing active network resources. The second is the use of a trust-management architecture to ensure that the participants in the resource management marketplace have a policy-driven "rule of law" in which marketplace decisions can be made and relied upon. We have used lottery scheduling and the Keynote trust-management system for our implementation, for which we provide some initial performance indications

Virtual Private Services: Coordinated Policy Enforcement for Distributed Applications

Large scale distributed applications combine network access with multiple storage and computational elements. The distributed responsibility for resource control creates new security issues, caused by the complexity of the operating environment. In particular, policies at multiple layers and locations force conventional mechanisms such as firewalls and compartmented file storage into roles where they are clumsy and failure-prone. Our approach relies on two functional divisions. First, we split policy specification and policy enforcement, providing local autonomy within the constraints of the global security policy. Second, we create virtual security domains each with its own security policy. Every domain has an associated set of privileges and permissions restricting it to the resources it needs to use and the services it must perform. Virtual private services ensure security and privacy policies are adhered to through coordinated policy enforcement points

A noninvasive estimation of cerebral perfusion pressure using critical closing pressure.

OBJECT: Cerebral blood flow is associated with cerebral perfusion pressure (CPP), which is clinically monitored through arterial blood pressure (ABP) and invasive measurements of intracranial pressure (ICP). Based on critical closing pressure (CrCP), the authors introduce a novel method for a noninvasive estimator of CPP (eCPP). METHODS: Data from 280 head-injured patients with ABP, ICP, and transcranial Doppler ultrasonography measurements were retrospectively examined. CrCP was calculated with a noninvasive version of the cerebrovascular impedance method. The eCPP was refined with a predictive regression model of CrCP-based estimation of ICP from known ICP using data from 232 patients, and validated with data from the remaining 48 patients. RESULTS: Cohort analysis showed eCPP to be correlated with measured CPP (R = 0.851, p < 0.001), with a mean ± SD difference of 4.02 ± 6.01 mm Hg, and 83.3% of the cases with an estimation error below 10 mm Hg. eCPP accurately predicted low CPP (< 70 mm Hg) with an area under the curve of 0.913 (95% CI 0.883-0.944). When each recording session of a patient was assessed individually, eCPP could predict CPP with a 95% CI of the SD for estimating CPP between multiple recording sessions of 1.89-5.01 mm Hg. CONCLUSIONS: Overall, CrCP-based eCPP was strongly correlated with invasive CPP, with sensitivity and specificity for detection of low CPP that show promise for clinical use.G. Varsos is supported by an A. G. Leventis Foundation Scholarship and a Charter Studentship from St. Edmund’s College, Cambridge. Dr. Kolias is supported by a Royal College of Surgeons of England Research Fellowship, a National Institute for Health Research (NIHR) Academic Clinical Fellowship, and a Raymond and Beverly Sackler Studentship. He also chairs the British Neurosurgical Trainee Research Collaborative, which has been supported with an educational grant from Codman. Dr. Hutchinson is supported by an NIHR Research Professorship, the NIHR Cambridge Biomedical Research Centre, and has been appointed as the Surgical Specialty Lead for Neurosurgery, Royal College of Surgeons of England Clinical Research Initiative. He is a director of Technicam, a manufacturer of cranial access devices for neuromonitoring. He has also received honoraria from Codman. J. Pickard’s research (excluding salary) is supported by the NIHR Cambridge Biomedical Research Centre and an NIHR Senior Investigator Award. ICM+ Software is licensed by Cambridge Enterprise, Cambridge, UK, and Dr. Czosnyka and Dr. Smielewski have a financial interest in a fraction of the licensing fee. Dr. Czosnyka has also served as a consultant to Codman.This is the author accepted manuscript. The final version is available from American Association of Neurological Surgeons via http://dx.doi.org/10.3171/2014.10.JNS14613

The Price of Safety in an Active Network

Security is a major challenge for "Active Networking," accessible programmability creates numerous opportunities for mischief. The point at which programmability is exposed, e.g., through the loading and execution of code in network elements, must therefore be carefully crafted to ensure security. The SwitchWare active networking research project has studied the architectural implications of various tradeoffs between performance and security. Namespace protection and type safety were achieved with a module loader for active networks, ALIEN, which carefully delineated boundaries for privilege and dynamic updates. ALIEN supports two extensions, the Secure Active Network Environment (SANE), and the Resource Controlled Active Network Environment (RCANE). SANE extends ALIEN's node protection model into a distributed setting, and uses a secure bootstrap to guarantee integrity of the namespace protection system. RCANE provides resource isolation between active network node users, including separate heaps and robust time-division multiplexing of the node. The SANE and RCANE systems show that convincing active network security can be achieved. This paper contributes a measurement-based analysis of the costs of such security with an analysis of each system based on both execution traces and end-to-end behavior

Reported Outcome Measures in Degenerative Cervical Myelopathy: A Systematic Review.

OBJECTIVE: Degenerative cervical myelopathy [DCM] is a disabling and increasingly prevalent group of diseases. Heterogeneous reporting of trial outcomes limits effective inter-study comparison and optimisation of treatment. This is recognised in many fields of healthcare research. The present study aims to assess the heterogeneity of outcome reporting in DCM as the premise for the development of a standardised reporting set. METHODS: A systematic review of MEDLINE and EMBASE databases, registered with PROSPERO (CRD42015025497) was conducted in accordance with PRISMA guidelines. Full text articles in English, with >50 patients (prospective) or >200 patients (retrospective), reporting outcomes of DCM were eligible. RESULTS: 108 studies, assessing 23,876 patients, conducted world-wide, were identified. Reported outcome themes included function (reported by 97, 90% of studies), complications (reported by 56, 52% of studies), quality of life (reported by 31, 29% of studies), pain (reported by 29, 27% of studies) and imaging (reported by 59, 55% of studies). Only 7 (6%) studies considered all of domains in a single publication. All domains showed variability in reporting. CONCLUSIONS: Significant heterogeneity exists in the reporting of outcomes in DCM. The development of a consensus minimum dataset will facilitate future research synthesis.MRNK is supported by NIHR Clinician Scientist Award; PJAH holds a NIHR research professorship.This is the author accepted manuscript. It is currently under an indefinite embargo pending publication by the Public Library of Science

Chiral Lagrangians for Radiative Decays of Heavy Hadrons

The radiative decays of heavy mesons and heavy baryons are studied in a formalism which incorporates both the heavy quark symmetry and the chiral symmetry. The chiral Lagrangians for the electromagnetic interactions of heavy hadrons consist of two pieces: one from gauging electromagnetically the strong-interaction chiral Lagrangian, and the other from the anomalous magnetic moment interactions of the heavy baryons and mesons. Due to the heavy quark spin symmetry, the latter contains only one independent coupling constant in the meson sector and two in the baryon sector. These coupling constants only depend on the light quarks and can be calculated in the nonrelativistic quark model. However, the charm quark is not heavy enough and the contribution from its magnetic moment must be included. Applications to the radiative decays $D^\ast \rightarrow D \gamma~,~B^\ast \rightarrow B \gamma~,~ \Xi^\prime_c \rightarrow \Xi_c \gamma~, \Sigma_c \rightarrow \Lambda_c \gamma$ and $\Sigma_c \rightarrow \Lambda_c \pi \gamma$ are given. Together with our previous results on the strong decay rates of $D^\ast \rightarrow D \pi$ and $\Sigma_c \rightarrow \Lambda_c \pi$, predictions are obtained for the total widths and branching ratios of $D^\ast$ and $\Sigma_c$. The decays $\Sigma^+_c \rightarrow \Lambda^+_c \pi^0 \gamma$ and $\Sigma^0_c \rightarrow \Lambda^+_c \pi^- \gamma$ are discussed to illustrate the important roles played by both the heavy quark symmetry and the chiral symmetry.Comment: 30 pages (one figure, available on request), CLNS 92/1158 and IP-ASTP-13-9

The financial outcome of traumatic brain injury: a single centre study.

OBJECTIVES: Severe traumatic brain injury (TBI) is a potentially devastating insult to the brain with high rates of fatality and neurological deficits. TBI can result in substantial costs to the centre providing care. We sought to present the experience of a Major Trauma Centre (MTC) and ascertain the financial implications of this healthcare provision, in particular detailed costs, reimbursement and the surplus or deficit accrued by the centre. DESIGN: All cranial non-elective neurosurgical admissions with a TBI over 4.5 months (26 October 2014 to 15 March 2015) were analysed retrospectively, excluding cases of chronic subdural haematoma, at an MTC in England. Demographic data were collected alongside detailed cost and income data. RESULTS: Ninety four patients were identified. The majority of patients presented with more than one diagnosis of cranial trauma. Average length of stay was 18.8 ± 21.6 days. Total deficits as a result of treating this cohort amounted to £558,034. There was a significant association between (i) more complex presentations and (ii) a longer length of stay and the deficit accrued by the centre. The major drivers of the financial outcome were costs associated with wards, medical staffing and overheads. CONCLUSION: There was a substantial deficit accrued as a result of the management of patients with TBI at an MTC. The more complex the presentation, extensive the intervention, and lengthy the stay, the greater the deficit accrued by the centre. The current tariff payment system is not effectively reflecting the severity of injury or intensity of management of patients with TBI.PJH is supported by a NIHR Research Professorship and the NIHR Cambridge Biomedical Research Centre.This is the author accepted manuscript. The final version is available from Taylor & Francis via https://doi.org/10.1080/02688697.2016.124425