Miracle-dz/UniFAR-FTUs huggingface dataset:
WRAPD

Local-global solvers such as ADMM for elastic simulation and geometry optimization struggle to resolve large rotations such as bending and twisting modes, and large distortions in the presence of barrier energies. We propose two improvements to address these challenges. First, we introduce a novel local-global splitting based on the polar decomposition that separates the geometric nonlinearity of rotations from the material nonlinearity of the deformation energy. The resulting ADMM-based algorithm is a combination of an L-BFGS solve in the global step and proximal updates of element stretches in the local step. We also introduce a novel method for dynamic reweighting that is used to adjust element weights at runtime for improved convergence. With both improved rotation handling and element weighting, our algorithm is considerably faster than state-of-the-art approaches for quasi-static simulations. It is also much faster at making early progress in parameterization problems, making it valuable as an initializer to jump-start second-order algorithms.
Crosslinking of Casein Components by Transglutaminase

Transglutaminase catalyzes the formation of e-(γ-glutamyl)lysyl crosslinks and the substitution of a variety of primary amines for the γ-carboxyamide groups of protein-bound glutaminyl residues. As a first step in the use of transglutaminase for enzymic modification of food proteins, the reactivity of bovine casein components (αs1-, β-, and κ-caseins) in the transglutaminase reaction was compared, and the properties of casein modified by this enzyme were examined.The reactivity of κ-casein was lower than that of αs1 or β-caseins. Sodium dodecyl sulfatepolyacrylamide gel electrophoresis analysis indicated that each casein component was polymerized through formation of intermolecular crosslinks by transglutaminase.Ultracentrifugal experiments in the absence of calcium ions revealed that complex formation between αs1-casein (or β-casein) and κ-casein was not impaired by this modification. The functional properties of αs1- and β-caseins in the presence of calcium ions (e.g. precipitation and micelle formation.
Effect of Extra Virgin Olive Oil and Butter on Endothelial Function in Type 1 Diabetes

Post-prandial hyperglycemia can be relevant in developing early manifestations of atherosclerosis. EVOO (Extra Virgin Olive Oil), rich in saturated fatty acids and commonly used in the Mediterranean diet, seems to control post-prandial hyperglycemia better than butter. Subjects with type 1 diabetes are at higher risk of developing cardiovascular disease and show endothelial dysfunction, an early manifestation of atherosclerosis in the first years of the disease. Our study aims to evaluate whether EVOO and butter influence endothelial function in subjects with type 1 diabetes when added to a single high glycemic index (HGI) meal. In this exploratory cross-over study, 10 subjects with type 1 diabetes and 6 healthy subjects were scheduled to receive two types of HGI meals: one enriched with EVOO and one with butter. Before and after each test meal at different time points, all subjects underwent the evaluation of endothelial function by flow-mediated dilation technique, glucose and lipids measurements, and gastric emptying assessment by ultrasound. Flow-mediated dilation significantly increased after EVOO-enriched meal compared with butter in subjects with type 1 diabetes (two-way-repeated measurements ANOVA, p = 0.007). In patients with type 1 diabetes, the add-on of EVOO to HGI meal improves vascular function compared to butter, which has detrimental effects.
Luck: A Probabilistic Language for Testing

: Property-based random testing à la QuickCheck requires building eﬃcient generators for well-distributed random data satisfying complex logical predicates, but writing these generators can be diﬃcult and error prone. This chapter introduces a probabilistic domain-speciﬁc language in which generators are conveniently expressed by decorating predicates with lightweight annotations to control both the distribution of generated values and the amount of constraint solving that happens before each variable is instantiated. This language, called Luck , makes generators easier to write, read, and maintain. We give Luck a probabilistic formal semantics and prove several fundamental properties, including the soundness and completeness of random generation with respect to a standard predicate semantics. We evaluate Luck on common examples from the property-based testing literature and on two signiﬁcant case studies, showing that it can be used in complex domains with comparable bug-ﬁnding eﬀectiveness and a signiﬁcant reduction in testing code size compared to handwritten generators.
Probing the nucleation of iron in Earth's core using molecular dynamics simulations of supercooled liquids

Alfred J. Wilson ,1,* Andrew M. Walker ,2,1 Dario Alfè ,3,4,5 and Christopher J. Davies 1 1School of Earth and Environment, University of Leeds, Woodhouse, Leeds LS2 9JT, United Kingdom 2Department of Earth Sciences, University of Oxford, 3 South Parks Rd., Oxford OX1 3AN, United Kingdom 3Department of Earth Sciences, Thomas Young Center, University College London, 5 Gower Place, London WC1E 6BS, United Kingdom 4London Centre for Nanotechnology, Thomas Young Centre, University College London, 17-19 Gordon Street, London WC1H 0AH, United Kingdom 5Dipartimento di Fisica Ettore Pancini, Universitá di Napoli Federico II, Monte S. Angelo, 80126 Napoli, Italy
CNN-LSTM Prediction Method for Blood Pressure Based on Pulse Wave

Cardiovascular disease (CVD), which seriously threatens human health, can be prevented by blood pressure (BP) measurement. However, convenient and accurate BP measurement is a vital problem. Although the easily-collected pulse wave (PW)-based methods make it possible to monitor BP at all times and places, the current methods still require professional knowledge to process the medical data. In this paper, we combine the advantages of Convolutional Neural Networks (CNN) and Long Short-Term Memory (LSTM) networks, to propose a CNN-LSTM BP prediction method based on PW data. In detailed, CNN first extract features from PW data, and then the features are input into LSTM for further training. The numerical results based on real-life data sets show that the proposed method can achieve high predicted accuracy of BP while saving training time. As a result, CNN-LSTM can achieve convenient BP monitoring in daily health.
Image Ranking to Assist Object Labeling for Training Detection Models

—Training a machine learning model for object detection that generalizes well is known to beneﬁt from a training dataset with diverse examples. However, training datasets usually contain many repeats of common examples of a class and lack rarely seen examples. This is due to the process commonly used during human annotation where a person would proceed sequentially through a list of images labeling a sufﬁciently high total number of examples. Instead, the method presented involves an active process where, after the initial labeling of several images is completed, the next subset of images for labeling is selected by an algorithm. This process of algorithmic image selection and manual labeling continues in an iterative fashion. The algorithm used for the image selection is a deep learning algorithm, based on the U-shaped architecture, which quantiﬁes the presence of unseen data in each image in order to ﬁnd images that contain the most novel examples. Moreover, the location of the unseen data in each image is highlighted, aiding the labeler in spotting these examples. Experiments performed using semiconductor wafer data show that labeling a subset of the data, curated by this algorithm, resulted in a model with a better performance than a model produced from sequentially labeling the same amount of data. Also, similar performance is achieved compared to a model trained on exhaustive labeling of the whole dataset. Overall, the proposed approach results in a dataset that has a diverse set of examples per class as well as more balanced classes, which proves beneﬁcial when training a deep learning model.
Micelle/Silica Co-protected Conjugated Polymer Nanoparticles for Two-Photon Excited Brain Vascular Imaging

Large two-photon absorption cross section and high fluorescence quantum yield (QY) of a fluorescent probe is highly desirable to achieve high resolution in two-photon excited fluorescence imaging. Taking poly(9,9-dihexylfluorene-alt-2,1,3-benzothiadiazole) (PFBT) as an example, we report a one-step approach to synthesize PFBT loaded nanoparticles (NPs) with both large two-photon absorption cross section and high fluorescence QY in aqueous media through a micelle and silica coprotection strategy. The PFBT loaded NPs show a two-photon absorption cross section of 1085 GM at 810 nm based on polymer chain concentration and an emission maximum at 545 nm with a high fluorescence QY of 75%. The fluorescence lifetime investigation reveals that the high fluorescence QY is mainly due to reduced polymer aggregation and minimized environment influence on conjugated polymer (CP) fluorescence quenching. The synthesized PFBT NPs have shown good colloid stability and photostability as well as benign biocompatibility, whic.
An ultrafast hydrogel photocrosslinking method for direct laser bioprinting

Photocrosslinking is a widely-used method to generate cell-laden hydrogels for tissue engineering. At present, it usually takes more than 30 seconds to crosslink hydrogels using UV illumination, and this delay makes it more likely that damage will occur in the DNA. With this in mind, we introduce an ultrafast photocrosslinking method using a low-cost blue laser diode. Experimental results show that a hydrogel with a diameter of 8 mm can be crosslinked using this process within 10 seconds with over 90% cell viability. Moreover, it is shown that the laser can be focused for the implementation of bioprinting. A microscale cell-laden microtube was successfully fabricated with this laser-based system, demonstrating its feasibility for bioprinting.
Entrapment, temptation and virtue testing

We address the ethics of scenarios in which one party (the ‘agent’) entraps, intentionally tempts or intentionally tests the virtue of another (the ‘target’). We classify, in a new manner, three distinct types of acts that are of concern, namely acts of entrapment, of (mere) intentional temptation and of (mere) virtue testing. Our classification is, for each kind of scenario, of itself neutral concerning the question whether the agent acts permissibly (and concerning the extent to which the target is culpable). We explain why acts of entrapment are more ethically objectionable than like acts of (mere) intentional temptation and why these, in turn, are more ethically objectionable than like acts of (mere) virtue testing. Along the way, we scrutinize, and eventually reject, the view that acts of entrapment are ethically unacceptable because intentional temptation is involved in entrapment. (The article touches upon, but is not about, the question of culpability.)
Swelling Properties of Montmorillonite and Beidellite Clay Minerals from Molecular Simulation: Comparison of Temperature, Interlayer Cation, and Charge Location Effects

The swelling properties of smectite clay minerals are relevant to many engineering applications including environmental remediation, repository design for nuclear waste disposal, borehole stability in drilling operations, and additives for numerous industrial processes and commercial products. We used molecular dynamics and grand canonical Monte Carlo simulations to study the effects of layer charge location, interlayer cation, and temperature on intracrystalline swelling of montmorillonite and beidellite clay minerals. For a beidellite model with layer charge exclusively in the tetrahedral sheet, strong ion–surface interactions shift the onset of the two-layer hydrate to higher water contents. In contrast, for a montmorillonite model with layer charge exclusively in the octahedral sheet, weaker ion–surface interactions result in the formation of fully hydrated ions (two-layer hydrate) at much lower water contents. Clay hydration enthalpies and interlayer atomic density profiles are consistent with the sw.
Intrinsic Insulating Ferromagnetism in Manganese Oxide Thin Films

By combining genetic algorithm optimizations, first-principles calculations and the double-exchange model studies, we have unveiled that the exotic insulating ferromagnetism in LaMnO3 thin film originates from the previously unreported G-type d_{3z^2-r^2}/d_{x^2-y^2} orbital ordering. An insulating gap opens as a result of both the orbital ordering and the strong electron-phonon coupling. Therefore, there exist two strain induced phase transitions in the LaMnO3 thin film, from the insulating A-type antiferromagnetic phase to the insulating ferromagnetic phase and then to the metallic ferromagnetic phase. These phase transitions may be exploited in tunneling magnetoresistance and tunneling electroresistance related devices.
Resizing of Colloidal Gold Nanorods and Morphological Probing by SERS

We demonstrate that surface-enhanced Raman scattering (SERS) spectroscopy can be used to monitor variations in the aspect ratio (AR) of colloidal gold nanorods (NRs) during a chemical etching process. The AR of colloidal Au NRs prepared by a seed method was deliberately decreased by addition of aqueous K2S2O8. SERS studies using a 1064 nm laser line revealed a decrease on the detection sensitivity as the nanorods became shorter and using the anion diethyldithiocarbamate (DTC) as the analytical probe. The morphological changes observed for distinct reaction times have also been confirmed by TEM and optical measurements. The dependence of the SERS sensitivity observed for Au NRs of variable AR has been investigated either by using colloids submitted to etching at distinct reaction temperatures or by using a distinct excitation laser line. Therefore, this spectroscopic method offers the possibility to probe in situ changes on the AR of colloidal Au NRs in analytical contexts in which other techniques cannot .
Density of Water (1) + Monoethanolamine (2) + CO2 (3) from (298.15 to 413.15) K and Surface Tension of Water (1) + Monoethanolamine (2) from (303.15 to 333.15) K

Densities in liquid solutions of monoethanolamine (MEA) and water have been measured at temperatures from (298.15 to 423.15) K. The mass fraction of MEA ranged from 0.3 to 1.0. Excess volumes were correlated by a Redlich–Kister equation. The model uses a third-order Redlich–Kister equation and a linear relationship with the temperature. Densities of CO2 loaded aqueous MEA solutions were measured at temperatures from (298.15 to 413.15) K. The mass fraction of MEA was 0.3, 0.4, 0.5, and 0.6. Molar volumes of CO2 loaded aqueous MEA solutions were correlated by the equations from the literature. Polynomial equations are in turn used to correlate the parameters with the temperature. Surface tensions of aqueous MEA solutions were measured at temperatures from (303.15 to 333.15) K. The mass fraction of MEA ranged from 0 to 1.0. The experimental surface tension data were correlated with temperature and mole fraction, respectively.
3D molecular structure analysis of NS2B/NS3 proteases derived from dengue virus and Zika virus

Both dengue and Zika viruses have infected millions of people worldwide, urging the development of efficacious drugs and vaccines to fight the infection. Unfortunately, current research is yet to elucidate the structural proteomics comparison of the NS2B/NS3 from both viruses. Therefore, the main objective of this study was to comparatively study the structural proteins between dengue and Zika viruses by leveraging standard homology modelling tools. Our data provide 3D molecular structure overviews of NS2B/NS3 derived from the foregoing viruses. Sequence alignment indicated that the viruses share a 56% similarity rate of protein structures. However, in terms of function, both have NS2B that is pivotal for the activation of NS3 proteases.
Automatic Detection and Frequency Estimation of Oscillatory Variables in the Presence of Multiple Oscillations

Automatic detection of oscillatory variables in the presence of multiple oscillations is still a challenging problem in the literature, despite the fact that there are several methods for detection and estimation of single-frequency oscillation. A method is proposed that utilizes the autocorrelation function (ACF) to detect the oscillatory variables and estimate the oscillation periods in the presence of multiple oscillations. The advantage of the developed method is that it requires no or little human interference in the detection process. It is also capable of estimation of the decay rate for decaying oscillations and is advantageous over methods based on analyzing the power spectrum for oscillation detection in case of nonsinusoidal oscillations. The proposed method is verified through a case study.
Modulation of the Electronic Properties of Ultrathin Black Phosphorus by Strain and Electrical Field

The structural and electronic properties of the bulk and ultrathin black phosphorus and the effects of in-plane strain and out-of-plane electrical field on the electronic structure of phosphorene are investigated using first-principles methods. The computed results show that the bulk and few-layer black phosphorus from monolayer to six-layer demonstrates inherent direct bandgap features ranging from 0.5 to 1.6 eV. Interestingly, the band structures of the bulk and few-layer black phosphorus from X point via A point to Y point present degenerate distribution, which shows totally different partial charge dispersions. Moreover, strong anisotropy in regard to carrier effective mass has been observed along different directions. The response of phosphorene to in-plane strain is diverse. The bandgap monotonically decreases with increasing compressive strain, and semiconductor-to-metal transition occurs for phosphorene when the biaxial compressive reaches −9%. Tensile strain first enlarges the gap until the strai.
Metastable metal imidazolates: development of targeted syntheses by combining experimental and theoretical investigations of the formation mechanisms

Abstract In this report, we summarize our experimental and theoretical investigations in the zinc(II) imidazolate, [Zn(im)2], and zinc(II) 4,5-dichloroimidazolate, [Zn(dcim)2], systems that have been published previously. This comprises a study on the thermodynamic stabilities of the two densest phases with coi and zni framework structures in the [Zn(im)2] system including the discovery and characterization of a new [Zn(im)2·0.5py]-neb phase (py = pyridine), a study on the mechanism of formation of the [Zn(im)2]-zni phase as well as a study on the discovery and characterization of a new [Zn(dcim)2]-SOD phase. In addition, we present as yet unpublished work. This concerns the discovery and characterization of a new [Zn(im)2·0.5mor]-neb phase (mor = morpholine) and investigations of the mechanisms of crystallization of [Zn(im)2·0.5py]-neb and [Zn(im)2·0.5mor]-neb as well as an evalutation of time-resolved SAXS/WAXS data recorded in-situ during the formation of [Zn(im)2]-zni.
Few-Step Kinetic Model of Gaseous Autocatalytic Ethane Pyrolysis and Its Evaluation by Means of Uncertainty and Sensitivity Analysis

Abstract A kinetic scheme of radical chain reactions in autocatalytic pyrolysis of ethane was studied using a sensitivity analysis method, bringing in the experimental data. In the gas-phase kinetic experiments, ethane pyrolysis was carried out in laboratory reactors with the reaction mixture heated by CO2 laser irradiation. It was shown that the scheme with autocatalytic routes includes as few steps as possible and adequately describes the ethane pyrolysis with high ethylene yield at 900–1,150 K. Admissible variation ranges of preexponential factors and activation energies for the kinetic model of the reactions were found using the Monte Carlo statistical method. Reducibility of the scheme was examined by means of the Sobol’s variance based strategy applied for the sensitivity analysis evaluation.
Total phenol, antioxidant and antibacterial activity of the essential oil and extracts of Ferulago angulata ssp. angulata

Background: In recent years, plants natural products have gained considerable attention as natural preservers for use in different industries. Due to their free radical scavenging activities, phenolic compounds can prevent a wide range of diseases such as cancers and cardiovascular and neurodegenerative diseases. For a long time, different Ferulago species have been in use as medicinal plants worldwide. Objective: The aim of this research was to investigate total phenolics and the antioxidant and antibacterial activities of essential oil and different extracts from F. angulata growing wild in Iran. Methods: Antioxidant activity of our samples was examined by DPPH assay and their phenolic content was determined using the Folin – Ciocalteau method. Moreover, their inhibitory effects against five gram-negative and gram-positive bacteria including Shigella boidii , Pseudomonas aeruginosa , Escherichia coli , Staphylococcus aureus and Enterococcus faecalis were tested by using the disk diffusion method. Results: Ethyl acetate fraction and methanol extract contained the highest levels of phenolic compounds (229.2 and 202.9 µg/mg galic acid) in this study. Also, essential oil of this plant exhibited low free radical scavenging activity (IC 50 = 36129.43µg/ml). On the other hand, ethyl acetate and aqueous fractions had the highest antioxidant activity (IC 50 values of 20.153 and 28.28 µg/ml, respectively). Finally, studied samples had no significant antibacterial activities against tested organisms. Conclusion: The essential oil of this plant can be used as a flavoring agent while extracts prepared from it have the potential to be used as natural antioxidants in relevant industries.
National organic reconnaissance survey for halogenated organics

A contribution submitted to the JOURNAL by James M. Symons (Active Member, AWWA), ch., Stds. Attainment Br. , WSRL; Thomas A. Bellar, res. chem., MDQAL: J. Keith Carswell (Active Member, AWWA), res. san. engr. , WSRL; Jack DeMarco (Active Member, AWWA), tech. asst. , WSRL; Kenneth L. Kropp, engrg. tech., WSRL; Gordon G. Robeck (Honorary Member, AWWA), dir. , WSRL; Dennis R. Seeger, res. chem., WSRL; Clois J. Slocum, res. chem., WSRL; Bradford L. Smith, physical sci. tech., WSRL; and Alan A. Stevens (Active Member, AWWA), res. chem., WSRL, all of the EPA, Cincinnati,
Post-Traumatic Duodenal Stenosis Following a Duodenal Hematoma : Case Report and Review of the Literature

Post-traumatic duodenal hematoma is a rare condition after an abdominal trauma, the diagnostic is difficult because of the retro-pancreatic situation of the duodenum. 70% of duodenal hematomas occur after closed abdominal trauma. The first case of duodenal hematoma was published in 1838 by McLaughlan. The clinical signs are non-specific and vary according to the site of the hematoma in the four portions of the duodenum. The diagnosisis based on imaging, in particular abdominal CT scan, the management has completely changed towards a more conservative strategy by reserving surgery for persistent obstruction and expansion of the hematoma. We report a case of a patient victim of a road traffic accident resulting in a blunt abdominal trauma manifested bysigns of high occlusion whose abdominal CT scan showed the presence of a duodenal hematoma compressing the 3rd portion of the duodenum responsible for gastric and esophageal distension treated by a conservative method.