Miracle-dz/UniFAR-FTUs huggingface dataset:
Zeolites at high pressure: A review

Abstract This is a review of the elastic behaviour and pressure (P)-induced structural evolution of zeolites and presents a comparative analysis of the deformation mechanisms of the Si/Al-framework and the rearrangement of the extra-framework species in response to applied pressure. The interaction between P-transmitting fluids and zeolites, which can lead to phenomena such as ‘P-induced over-hydration’, is described. The comparative elastic analysis and the high-P structural data of zeolites reported so far allow us to make some generalizations: (1) The range of compressibility among this class of openframework silicates is large, with bulk moduli ranging between 15 and 70 GPa; (2) Microporosity does not necessarily imply high compressibility, as several zeolites are less compressible than other non-zeolitic rock-forming minerals; (3) Compressibilities of zeolites do not seem to be directly related to microporosity, at least if we model microporosity with the ‘framework density’; (4) The flexibility observed in zeolites under hydrostatic compression is mainly governed by tilting of rigid tetrahedra around O atoms that behave as hinges within the framework. Pressure-induced tilting commonly leads to continuous rearrangement of the framework without any phase transition. More rarely, tilting induces displacive phase transitions and isothermal P-induced reconstructive phase transitions (i.e. with change in framework topology), have not been reported in this class of materials; (5) Deformation mechanisms in response to applied pressure are generally dictated by the topological configuration of the framework rather than the Si/Al-distribution or the extra-framework content. The channel content governs the compressibility of the cavities, leading to different unit-cell-volume compressibilities in isotypic structures.
The Relationship between Research and Casework in Forensic Entomology

Simple Summary Forensic entomology concerns the use of insects as evidence in legal investigations. Many sorts of investigation can benefit from an interpretation of insects associated with the crime scene, but insect evidence is most frequently used in investigations of death. The interpretation of insect evidence in casework is guided by the data supplied through research. Such data are essential to improve the casework interpretation of insect evidence, thereby improving the robustness of the legal systems in which it operates. This paper explores the mutually beneficial relationship between research and casework in forensic entomology, contrasting the different challenges that each presents and giving examples of how each can support the other in delivering results of real societal benefit. It is written from the perspective of the Criminal Justice System of England and Wales, but many of the points raised are relevant to legal systems worldwide. Abstract Research is a vital component of all forensic sciences and is often stimulated by casework, which identifies gaps in our knowledge. In such a niche area of forensic science as entomology there should be a close and mutually beneficial relationship between research and casework: to some extent there is a continuum between the two and many forensic entomologists are involved in both to a greater or lesser degree. However, research and casework involve quite differing challenges, from the replicated, highly controlled, sometimes esoteric aspects of research to the very individual, sometimes chaotic and disruptive, but highly applied aspects of casework. Ideally casework will include the full involvement of a forensic entomologist, who will collect the insect and climate evidence at the scene and produce a robust expert witness statement based on a full analysis of this data. Unfortunately, it can also include situations where samples, if collected at all, are poorly preserved, not representative of the full cadaver fauna available and presented to the entomologist months or years after the event, without local temperature data. While research is recognised through publications and their citation indices, casework and its associated expert witness statements often receive no credit in an academic workplace, although they do have a positive societal impact and many other benefits of teaching and public engagement value. This manuscript examines the relationship between research and casework from a UK perspective, to raise awareness of the need to create an environment that values the contribution of both, for future generations to flourish in both areas.
Conversion of Glycerol to Value Added Products in a Semi-Continuous Batch Reactor Using Noble Metals Supported on ZSM-11 Zeolite

Au, Pt, and Pd supported on ZSM-11 microporous zeolite were investigated as catalysts for glycerol (GLY) oxidation towards higher value added products. ZSM-11 was synthesized by hydrothermal treatment. Subsequently, ion exchange with NH4Cl was performed to recover acidic sites and then, Au, Pt, and Pd were incorporated onto this material by wet impregnation procedure. After thermal treatment of desorption and calcination, the corresponding Au, Pt, and Pd-ZSM-11 catalysts were obtained. These materials were characterized by different techniques, such as XRD, ICP, TEM- XEDS, and XPS, and were evaluated in the glycerol oxidation reaction by using alkaline medium and molecular oxygen as oxidizing agent. The higher conversion of GLY (66.5 mol.%) was reached for the Pt–ZSM-11 catalyst with moderate selectivity towards lactic acid (LA), while the bimetallic Au-Pt-ZSM-11 catalyst offered high selectivity to LA at moderate GLY conversion. Optimization of the main reaction parameters (i.e., temperature, reaction time and NaOH/GLY ratio) was carried out to maximize the selectivity towards the LA desired product. Thus, LA selectivity values close to 55% at GLY conversion >65% can be reached by using Pt-ZSM-11 as a catalyst under mild reaction conditions.
Accurate prediction of second-order elastic constants from first principles: PETN and TATB

We present preliminary results on the structural and mechanical properties of PETN and TATB as obtained by ab-initio calculations. While first principles approaches describe properties of materials occurring at 0 K, experimental results are mainly provided at ambient temperature. This difference leads to discrepancies in the desired agreement of calculated and measured properties. Also, the congenital limitation of DFT in dealing with long-range dispersion interactions, provide intrinsic limitations in this attempt. Our results are obtained through a full 3D approach that takes into account the van der Waals interaction in the form of London dispersion forces between the molecules assembled in the solid using the B3LYP-D* functional. Results are compared with available experiments and previous simulation data, showing very good agreement and validating the importance of including volume expansion effects in the description of molecular crystals at temperatures above absolute zero. To the authors' knowledg.
Low-resolution structure of immunoglobulins IgG1, IgM and rheumatoid factor IgM-RF from solution X-ray scattering data

Low-resolution structures of immunoglobulins IgG, IgM and rheumatoid factor IgM-RF in solution were analyzed using synchrotron radiation small-angle X-ray scattering and the macromolecular shapes were restored ab initio from the scattering data. The shape of IgG agrees well with the distorted Y-type crystallographic model but has a swollen appearance reflecting flexibility of the molecule in solution. The structures of pentameric IgM and IgM-RF were reconstructed assuming a five-fold symmetry. The IgM displays a flat star-like shape with observable F(ab)2 regions. The overall shape of the IgM-RF is similar to that of the IgM but with distinctly asymmetric F(ab)2 regions. This result agrees with the earlier observed functional dissimilarity of the Fab fragments in the rheumatoid factor and points to their structural dissimilarity.
EFFECT OF DRYING ON POWDER COATING EFFICIENCY AND AGGLOMERATION IN VIBRO-FLUIDIZED BED

Glass beads of 43 μm were coated in a vibro-fluidized bed by atomizing a fine silica powder together with polyvinyl alcohol aqueous solution. The coating efficiency and weight fraction of the agglomerated particles were measured under various experimental conditions, and their dependencies on the frequency and the direction of vibration were investigated. The coating efficiency and the degree of the agglomeration among core particles correlated well with an index R. The index R was introduced to evaluate quantitatively the drying conditions in a fluidized bed. Application of vertical vibration on the fluidized bed lowered the coating efficiency somewhat, while it prevented agglomeration. From the experimental results it was confirmed that coating with high quality and high efficiency, where few agglomerates were produced and silica powder was utilized efficiently, was possible in a vibro-fluidized bed with adequate vibration frequency and orientation of the vibration vector.
Fundamental studies on the ablation behaviour of Pb/U in NIST 610 and zircon 91500 using laser ablation inductively coupled plasma mass spectrometry with respect to geochronology

Studies of the ablation rate, particle size distribution and signal intensities from NIST 610 and zircon 91500 were carried out using UV-ns LA-ICP-MS to investigate the limitations for non-matrix matched quantification of the Pb and U system. All major elements (Zr, Si, Hf) as well as Pb and U were measured in both matrices using different crater diameters. The results indicate two different laser ablation dominated sources of fractionation which prohibit non-matrix matched calibration for accurate age determination. Selective loss of Pb (crater diameter independent) and crater diameter dependent retention of U through phase change in the crater during the ablation of zircon are the two sources of fractionation which occur. However, at certain operating conditions the loss of Pb and the retention of U within the crater are equal. This leads to ages, which randomly agree with the reference age.
Comparison of the water vapor and aerosol profiles

Analysis of the contents of water vapor and aerosol in the atmosphere measured by means of different instruments was performed based on the results of the comprehensive aerosol experiment carried out at the Institute of Atmospheric optics in May 2012. The data obtained using remote (lidar) and contact (balloon) methods were used. They are capable of obtaining the vertical profiles of the measured parameters with high spatial resolution. Lidar measurements of the water vapor content in the boundary layer of the atmosphere by Raman method have shown very good agreement with the data of measurements by balloon. Simultaneous lidar measurements of backscattering and mixing ratio of water vapor in the atmosphere give significant positive correlation of the contents of water vapor and aerosol in the layers.
New Insights into the Molecular Profile of Penile Squamous Cell Carcinoma

Genomic alterations in penile squamous cell carcinoma (PSCC) appear similar to squamous cell carcinomas of the head and neck and esophagus but not lung, skin, bladder, and cervix. PSCCs display genomic heterogeneity, low mutation burden, and potentially actionable alterations in the Notch, DNA repair, kinase, and cell-cycle pathways. See related article by Chahoud et al., p. 2560
Determination of Clofibric Acid and N-(Phenylsulfonyl)-Sarcosine in Sewage, River and Drinking Water

Abstract Two polar compounds, the drug metabolite clofibric acid (2-(4)-chlorophenoxy-2-methyl propionic acid) and N-(phenylsulfonyl)-sarcosine, were detected as organic contaminants in groundwater samples from sewage farm areas near Berlin at maximum concentrations of 4 μg/l and 150 μg/l, respectively. Contaminations by these two compounds were also found in most of the drinking water samples collected from the 14 waterworks in the Berlin area. The maximum concentrations in drinking water samples were 270 ng/l for clofibric acid and 105 ng/l for N-(phenylsulfonyl)-sarcosine. The analytical results obtained correlate well with the percentage values of artificial groundwater enrichment and bank filtrate used by any particular water treatment plant in drinking water production. Thus, it can be assumed that both polar contaminants commonly leach into drinking water and are not eliminated by the drinking water treatment used by the Berlin waterworks. Positive findings in screening analyses of surface water sa.
Cost-effectiveness of a Telemonitoring Program for Patients With Heart Failure During the COVID-19 Pandemic in Hong Kong: Model Development and Data Analysis

Background The COVID-19 pandemic has caused patients to avoid seeking medical care. Provision of telemonitoring programs in addition to usual care has demonstrated improved effectiveness in managing patients with heart failure (HF). Objective We aimed to examine the potential clinical and health economic outcomes of a telemonitoring program for management of patients with HF during the COVID-19 pandemic from the perspective of health care providers in Hong Kong. Methods A Markov model was designed to compare the outcomes of a care under COVID-19 (CUC) group and a telemonitoring plus CUC group (telemonitoring group) in a hypothetical cohort of older patients with HF in Hong Kong. The model outcome measures were direct medical cost, quality-adjusted life-years (QALYs), and incremental cost-effectiveness ratio. Sensitivity analyses were performed to examine the model assumptions and the robustness of the base-case results. Results In the base-case analysis, the telemonitoring group showed a higher QALY gain (1.9007) at a higher cost (US $15,888) compared to the CUC group (1.8345 QALYs at US $15,603). Adopting US $48,937/QALY (1 × the gross domestic product per capita of Hong Kong) as the willingness-to-pay threshold, telemonitoring was accepted as a highly cost-effective strategy, with an incremental cost-effective ratio of US $4292/QALY. No threshold value was identified in the deterministic sensitivity analysis. In the probabilistic sensitivity analysis, telemonitoring was accepted as cost-effective in 99.22% of 10,000 Monte Carlo simulations. Conclusions Compared to the current outpatient care alone under the COVID-19 pandemic, the addition of telemonitoring-mediated management to the current care for patients with HF appears to be a highly cost-effective strategy from the perspective of health care providers in Hong Kong.
Perivascular Spaces in the Basal Ganglia and Long-term Motor Prognosis in Newly Diagnosed Parkinson Disease

Objective To investigate the association between enlarged perivascular spaces (PVS) in the basal ganglia (BG-PVS) and long-term motor outcomes in Parkinson disease (PD). Methods We reviewed the medical records of 248 patients with drug-naive early-stage PD (follow-up >3 years, mean age 67.44 ± 8.46 years, 130 female) who underwent brain MRI and dopamine transporter (DAT) scans at initial assessment. The number of baseline enlarged BG-PVS was counted on axial T2-weighted images. Then, patients were divided into 2 groups: a PD group with a low number (0–10) of enlarged PVS (PD-EPVS−; n = 156) and a PD group with a high number (>10) of enlarged PVS (PD-EPVS+; n = 92). We used Cox regression models to compare the levodopa-induced dyskinesia (LID)–, wearing-off–, and freezing of gait (FOG)–free times between groups. We also compared longitudinal increases in levodopa-equivalent dose per body weight between groups using a linear mixed model. Results Patients in the PD-EPVS+ group were older (72.28 ± 6.07 years) and had greater small vessel disease burden than those in the PD-EPVS− group (64.58 ± 8.38 years). The PD-EPVS+ group exhibited more severely decreased DAT availability in all striatal subregions except the ventral striatum. The risk of FOG was higher in the PD-EPVS+ group, but the risk of LID or wearing-off was comparable between groups. The PD-EPVS+ group required higher doses of dopaminergic medications for effective symptom control compared to the PD-EPVS− group. Conclusion This study suggests that baseline enlarged BG-PVS can be an indicator of the progression of motor disability in PD.
Local and Systemic In Vivo Responses to Osseointegrative Titanium Nanotube Surfaces

Orthopedic implants requiring osseointegration are often surface modified; however, implants may shed these coatings and generate wear debris leading to complications. Titanium nanotubes (TiNT), a new surface treatment, may promote osseointegration. In this study, in vitro (rat marrow-derived bone marrow cell attachment and morphology) and in vivo (rat model of intramedullary fixation) experiments characterized local and systemic responses of two TiNT surface morphologies, aligned and trabecular, via animal and remote organ weight, metal ion, hematologic, and nondecalcified histologic analyses. In vitro experiments showed total adherent cells on trabecular and aligned TiNT surfaces were greater than control at 30 min and 4 h, and cells were smaller in diameter and more eccentric. Control animals gained more weight, on average; however, no animals met the institutional trigger for weight loss. No hematologic parameters (complete blood count with differential) were significantly different for TiNT groups vs. control. Inductively coupled plasma mass spectrometry (ICP-MS) showed greater aluminum levels in the lungs of the trabecular TiNT group than in those of the controls. Histologic analysis demonstrated no inflammatory infiltrate, cytotoxic, or necrotic conditions in proximity of K-wires. There were significantly fewer eosinophils/basophils and neutrophils in the distal region of trabecular TiNT-implanted femora; and, in the midshaft of aligned TiNT-implanted femora, there were significantly fewer foreign body giant/multinucleated cells and neutrophils, indicating a decreased immune response in aligned TiNT-implanted femora compared to controls.
Activated Protein C (APC) and 3K3A-APC-Induced Regression of Choroidal Neovascularization (CNV) Is Accompanied by Vascular Endothelial Growth Factor (VEGF) Reduction

The activated protein C (APC) ability to inhibit choroidal neovascularization (CNV) growth and leakage was recently shown in a murine model. A modified APC, 3K3A-APC, was designed to reduce anticoagulant activity while maintaining full cytoprotective properties, thus diminishing bleeding risk. We aimed to study the ability of 3K3A-APC to induce regression of CNV and evaluate vascular endothelial growth factor (VEGF) role in APC’s activities in the retina. CNV was induced by laser photocoagulation on C57BL/6J mice. APC and 3K3A-APC were injected intravitreally after verification of CNV presence. CNV volume and vascular penetration were evaluated on retinal pigmented epithelium (RPE)-choroid flatmount by fluorescein isothiocyanate (FITC)-dextran imaging. VEGF levels were measured using immunofluorescence anti-VEGF staining. We found that 3K3A-APC induced regression of pre-existing CNV. VEGF levels, measured in the CNV lesion sites, significantly decreased upon APC and 3K3A-APC treatment. Reduction in VEGF was sustained 14 days post a single APC injection. As 3K3A-APC retained APCs’ activities, we conclude that the anticoagulant properties of APC are not mandatory for APC activities in the retina and that VEGF reduction may contribute to the protective effects of APC and 3K3A-APC. Our results highlight the potential use of 3K3A-APC as a novel treatment for CNV and other ocular pathologies.
Management of Parathyroid Disease during the COVID-19 Pandemic

The coronavirus disease, COVID-19, has caused widespread and sustained disruption to healthcare, not only in the delivery of emergency care, but knock-on consequences have resulted in major delays to the delivery of elective care, including surgery. COVID-19 has accelerated novel pathways for delivering clinical services, many of which have an increased reliance on technology. COVID-19 has impacted care for patients with both hypoparathyroidism and hyperparathyroidism. The role of vitamin D in the prevention of severe COVID-19 infection has also been widely debated. Severe hypocalcemia can be precipitated by infection in patients with hypoparathyroidism. With this in mind, compliance with medical management, including calcium and vitamin D supplementation, is crucial. Technology in the form of text message reminders and smartphone apps may have a key role in ensuring this. Furthermore, clinicians should ensure that patients are educated on the symptoms of hypocalcemia and the steps needing to be taken should these symptoms be experienced. Patients with primary hyperparathyroidism (PHPT) should be educated on the symptoms of hypercalcemia, as well as the importance of remaining adequately hydrated. In addition, patients should be reassured that the postponement of parathyroidectomy is likely to have negligible impact on their condition; for those with symptomatic hypercalcemia, cinacalcet can be considered as an interim measure.
In-vivo imaging of the conventional aqueous outflow system

Purpose of review The aim of this study was to provide a comprehensive summary of in-vivo imaging techniques of the aqueous outflow system and discuss its role in improving our understanding of glaucoma pathogenesis and management. Recent findings Our understanding of the aqueous outflow system is largely derived from ex-vivo studies. Recent innovations in imaging technology and techniques enable in-vivo evaluation of the conventional outflow system in real-time. Optical coherence tomography allows for noninvasive, high-resolution, volumetric imaging of ocular tissues. Dynamic structural changes have been observed at the trabecular meshwork and Schlemm's canal. In parallel, aqueous angiography using injected tracers show a similar dynamism with variable and pulsatile flow signals. Summary In-vivo imaging enable real-time evaluation of the conventional aqueous outflow pathway. This emerging field shows great promise to expand our understanding of the pathogenesis and treatment of glaucoma.
Low pre‐stimulus EEG alpha power amplifies visual awareness but not visual sensitivity

Pre‐stimulus oscillatory neural activity has been linked to the level of awareness of sensory stimuli. More specifically, the power of low‐frequency oscillations (primarily in the alpha‐band, i.e., 8–14 Hz) prior to stimulus onset is inversely related to measures of subjective performance in visual tasks, such as confidence and visual awareness. Intriguingly, the same EEG signature does not seem to influence objective measures of task performance (i.e., accuracy). We here examined whether this dissociation holds when stringent accuracy measures are used. Previous EEG‐studies have employed 2‐alternative forced choice (2‐AFC) discrimination tasks to link pre‐stimulus oscillatory activity to correct/incorrect responses as an index of accuracy/objective performance at the single‐trial level. However, 2‐AFC tasks do not provide a good estimate of single‐trial accuracy, as many of the responses classified as correct will be contaminated by guesses (with the chance correct response rate being 50%). Here instead, we employed a 19‐AFC letter identification task to measure accuracy and the subjectively reported level of perceptual awareness on each trial. As the correct guess rate is negligible (~5%), this task provides a purer measure of accuracy. Our results replicate the inverse relationship between pre‐stimulus alpha/beta‐band power and perceptual awareness ratings in the absence of a link to discrimination accuracy. Pre‐stimulus oscillatory phase did not predict either subjective awareness or accuracy. Our results hence confirm a dissociation of the pre‐stimulus EEG power–task performance link for subjective versus objective measures of performance, and further substantiate pre‐stimulus alpha power as a neural predictor of visual awareness.