156 research outputs found
Self-consistent convolutional density functional approximations: Application to adsorption at metal surfaces
The exchange-correlation (XC) functional in density functional theory is used
to approximate multi-electron interactions. A plethora of different functionals
is available, but nearly all are based on the hierarchy of inputs commonly
referred to as "Jacob's ladder." This paper introduces an approach to construct
XC functionals with inputs from convolutions of arbitrary kernels with the
electron density, providing a route to move beyond Jacob's ladder. We derive
the variational derivative of these functionals, showing consistency with the
generalized gradient approximation (GGA), and provide equations for variational
derivatives based on multipole features from convolutional kernels. A
proof-of-concept functional, PBEq, which generalizes the PBE framework
where is a spatially-resolved function of the monopole of the electron
density, is presented and implemented. It allows a single functional to use
different GGAs at different spatial points in a system, while obeying PBE
constraints. Analysis of the results underlines the importance of error
cancellation and the XC potential in data-driven functional design. After
testing on small molecules, bulk metals, and surface catalysts, the results
indicate that this approach is a promising route to simultaneously optimize
multiple properties of interest
Epidemiology of pleural empyema in English hospitals and the impact of influenza
Pleural empyema represents a significant healthcare burden due to extended hospital admissions and potential requirement for surgical intervention. This study aimed to assess changes in incidence and management of pleural empyema in England over the past 10 years and the potential impact of influenza on rates. Hospital Episode Statistics data were used to identify patients admitted to English hospitals with pleural empyema between 2008 and 2018. Linear regression was used to analyse the relationship between empyema rates and influenza incidence recorded by Public Health England. The relationship between influenza and empyema was further explored using serological data from a prospective cohort study of patients presenting with pleural empyema. Between April 2008 and March 2018 there were 55 530 patients admitted with pleural empyema. There was male predominance (67% versus 33%), which increased with age. Cases have increased significantly from 4447 in 2008 to 7268 in 2017. Peaks of incidence correlated moderately with rates of laboratoryconfirmed influenza in children and young adults (r=0.30). For nine of the 10 years studied, the highest annual point incidence of influenza coincided with the highest admission rate for empyema (with a 2-week lag). In a cohort study of patients presenting to a single UK hospital with pleural empyema/ infection, 24% (17 out of 72) had serological evidence of recent influenza infection, compared to 7% in seasonally matched controls with simple parapneumonic or cardiogenic effusions (p<0.001). Rates of empyema admissions in England have increased steadily with a seasonal variation that is temporally related to influenza incidence. Patient-level serological data from a prospective study support the hypothesis that influenza may play a pathogenic role in empyema development
Guiding Ethical Principles in Engineering Biology Research
Engineering biology is being applied toward solving or mitigating some of the greatest challenges facing society. As with many other rapidly advancing technologies, the development of these powerful tools must be considered in the context of ethical uses for personal, societal, and/or environmental advancement. Researchers have a responsibility to consider the diverse outcomes that may result from the knowledge and innovation they contribute to the field. Together, we developed a Statement of Ethics in Engineering Biology Research to guide researchers as they incorporate the consideration of long-term ethical implications of their work into every phase of the research lifecycle. Herein, we present and contextualize this Statement of Ethics and its six guiding principles. Our goal is to facilitate ongoing reflection and collaboration among technical researchers, social scientists, policy makers, and other stakeholders to support best outcomes in engineering biology innovation and development
Long-term nitrofurantoin:an analysis of complication awareness, monitoring, and pulmonary injury cases
BACKGROUND: Long-term nitrofurantoin (NF) treatment can result in pulmonary and hepatic injury. Current guidelines do not outline the type or frequency of monitoring required for detection of these injuries. AIM: To assess 1) awareness of NF complications among prescribers; 2) monitoring practice; and 3) to describe the pulmonary sequelae of NF-related complications. DESIGN & SETTING: Evaluation of prescribing habits by questionnaires and review of GP databases, and case-note review in secondary care. METHOD: The following study procedures were undertaken: 1) an electronic questionnaire was distributed to prescribers, interrogating prescribing and monitoring practices, and awareness of complications; 2) an analysis was undertaken (June–July 2020) of NF monitoring among GPs in the local clinical commissioning group (CCG); and 3) a case review was carried out of patients diagnosed with NF-induced interstitial lung disease (NFILD) at the interstitial lung disease (ILD) centre (2014–2020). RESULTS: A total of 125 prescribers of long-term NF responded to the questionnaire (82.4% GPs; 12.0% urologists). Many were unaware of the potential for liver (42.4%) and lung (28.0%) complications; 40.8% and 52.8% never monitored for these, respectively. Only 53.3% of urologists believed themselves responsible for arranging monitoring, while nearly all GPs believed this to be the prescriber’s responsibility (94.2%). One-third of all responders considered current British National Formulary (BNF) guidelines 'not at all sufficient/clear', with mean clarity scoring of 2.2/5. Among patients with NFILD (n = 46), NF had been prescribed most often (69.6%) for treatment of recurrent UTI and 58.6% (n = 27) were prescribed for >6 months. On withdrawal of the medication 61.4% displayed resolution (completely or minimal fibrosis), while 15.9% of patients had progressive lung fibrosis. CONCLUSION: NF can cause marked or irreversible lung complications and there is currently a shortfall in awareness and monitoring. Existing monitoring guidelines should be augmented
Predicting survival in malignant pleural effusion: development and validation of the LENT prognostic score
BACKGROUND: Malignant pleural effusion (MPE) causes debilitating breathlessness and predicting survival is challenging. This study aimed to obtain contemporary data on survival by underlying tumour type in patients with MPE, identify prognostic indicators of overall survival and develop and validate a prognostic scoring system. METHODS: Three large international cohorts of patients with MPE were used to calculate survival by cell type (univariable Cox model). The prognostic value of 14 predefined variables was evaluated in the most complete data set (multivariable Cox model). A clinical prognostic scoring system was then developed and validated. RESULTS: Based on the results of the international data and the multivariable survival analysis, the LENT prognostic score (pleural fluid lactate dehydrogenase, Eastern Cooperative Oncology Group (ECOG) performance score (PS), neutrophil-to-lymphocyte ratio and tumour type) was developed and subsequently validated using an independent data set. Risk stratifying patients into low-risk, moderate-risk and high-risk groups gave median (IQR) survivals of 319 days (228–549; n=43), 130 days (47–467; n=129) and 44 days (22–77; n=31), respectively. Only 65% (20/31) of patients with a high-risk LENT score survived 1 month from diagnosis and just 3% (1/31) survived 6 months. Analysis of the area under the receiver operating curve revealed the LENT score to be superior at predicting survival compared with ECOG PS at 1 month (0.77 vs 0.66, p<0.01), 3 months (0.84 vs 0.75, p<0.01) and 6 months (0.85 vs 0.76, p<0.01). CONCLUSIONS: The LENT scoring system is the first validated prognostic score in MPE, which predicts survival with significantly better accuracy than ECOG PS alone. This may aid clinical decision making in this diverse patient population
A Search for Extragalactic Fast Blue Optical Transients in ZTF and the Rate of AT2018cow-like Transients
We present a search for extragalactic fast blue optical transients (FBOTs)
during Phase I of the Zwicky Transient Facility (ZTF). We identify 38
candidates with durations above half-maximum light 1 d < t1/2 < 12 d, of which
28 have blue (g-r<-0.2 mag) colors at peak light. Of the 38 transients (28
FBOTs), 19 (13) can be spectroscopically classified as core-collapse supernovae
(SNe): 11 (8) H- or He-rich (Type II/IIb/Ib) SNe, 6 (4) interacting (Type
IIn/Ibn) SNe, and 2 (1) H&He-poor (Type Ic/Ic-BL) SNe. Two FBOTs (published
previously) had high-S/N predominantly featureless spectra and luminous radio
emission: AT2018lug and AT2020xnd. Seven (five) did not have a definitive
classification: AT 2020bdh showed tentative broad H in emission, and AT
2020bot showed unidentified broad features and was 10 kpc offset from the
center of an early-type galaxy. Ten (six) have no spectroscopic observations or
redshift measurements. We present multiwavelength (radio, millimeter, and/or
X-ray) observations for five FBOTs (three Type Ibn, one Type IIn/Ibn, one Type
IIb). Additionally, we search radio-survey (VLA and ASKAP) data to set limits
on the presence of radio emission for 22 of the transients. All X-ray and radio
observations resulted in non-detections; we rule out AT2018cow-like X-ray and
radio behavior for five FBOTs and more luminous emission (such as that seen in
the Camel) for four additional FBOTs. We conclude that exotic transients
similar to AT2018cow, the Koala, and the Camel represent a rare subset of
FBOTs, and use ZTF's SN classification experiments to measure the rate to be at
most 0.1% of the local core-collapse SN rate.Comment: Replaced following peer-review process. 46 pages, 20 figures.
Accepted for publication in Ap
The Dissociative Subtype of Posttraumatic Stress Disorder: Unique Resting-State Functional Connectivity of Basolateral and Centromedial Amygdala Complexes.
Previous studies point towards differential connectivity patterns among basolateral (BLA) and centromedial (CMA) amygdala regions in patients with posttraumatic stress disorder (PTSD) as compared to controls. Here, we describe the first study to compare directly connectivity patterns of the BLA and CMA complexes between PTSD patients with and without the dissociative subtype (PTSD+DS and PTSD-DS, respectively). Amygdala connectivity to regulatory prefrontal regions and parietal regions involved in consciousness and proprioception were expected to differ between these two groups based on differential limbic regulation and behavioural symptoms. PTSD patients (n=49), with (n=13) and without (n=36) the dissociative subtype, and age-matched healthy controls (n=40) underwent resting-state fMRI. Bilateral BLA and CMA connectivity patterns were compared using a seed-based approach via SPM Anatomy Toolbox. Among patients with PTSD, the PTSD+DS group exhibited greater amygdala functional connectivity to prefrontal regions involved in emotion regulation (bilateral BLA and left CMA to the middle frontal gyrus and bilateral CMA to the medial frontal gyrus) as compared to the PTSD-DS group. In addition, the PTSD+DS group showed greater amygdala connectivity to regions involved in consciousness, awareness, and proprioception -implicated in depersonalization and derealization (left BLA to superior parietal lobe and cerebellar culmen; left CMA to dorsal posterior cingulate and precuneus). Differences in amygdala complex connectivity to specific brain regions parallel the unique symptom profiles of the PTSD subgroups and point towards unique biological markers of the dissociative subtype of PTSD.Neuropsychopharmacology accepted article preview online, 19 March 2015. doi:10.1038/npp.2015.79
2023 Roadmap on ammonia as a carbon-free fuel
The 15 short chapters that form this 2023 ammonia-for-energy roadmap provide a comprehensive assessment of the current worldwide ammonia landscape and the future opportunities and associated challenges facing the use of ammonia, not only in the part that it can play in terms of the future displacement of fossil-fuel reserves towards massive, long-term, carbon-free energy storage and heat and power provision, but also in its broader holistic impacts that touch all three components of the future global food-water-energy nexus
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