Miracle-dz/UniFAR-FTUs huggingface dataset:
Silver Nanodisks: Synthesis, Characterization, and Self-Assembly

A new form of silver nanostructured materials, silver nanodisks, are generated by a solution-phase approach. In this method, truncated triangular silver nanoplates are at first fabricated through seed-mediated growth of silver particles in the presence of concentrated cetyltrimethylammonium bromide (CTAB). Subsequent aging of the obtained triangular silver nanoplate solution at 40 °C leads to the formation of silver nanodisks. Transmission electron microscopy and atomic force microscopy studies show that the nanodisks have a thickness of the order of 20−30 nm and a diameter around 60 nm. X-ray and electron diffraction analyses reveal that the nanodisks are single crystals and with their basal plane as the (111) lattice plane. These nanodisks display a strong surface plasmon absorption band at 475 nm. The formation of a self-assembled monolayer of CTAB on the basal plane is suggested to account for both the anisotropic growth from triangular nanoplates to nanodisks and the formation of large-scale necklace.
Improving the Physical Basis for Updraft Dynamics in Deep Convection Parameterizations

This article presents a new deep convective parameterization that determines cloud characteristics based on a specified cloud size distribution. The vertical profiles of cloud properties are determined by analytic equations, which formulate entrainment with an inverse relationship to cloud width. In line with recent studies of large eddy simulations (LES), cloud widths are assumed to be constant with height and vertical mass flux (M) characteristics of the clouds are therefore regulated by the vertical velocity profile. The parameterization is configured to work with existing cloud base M closure formulations, with the closure predicting the total cloud area rather than the cloud base M directly. Analytic formula are also used to connect the vertical wind shear magnitude to the cloud size distribution, wherein larger shear magnitudes result in more numerous large updrafts than weaker shear magnitudes, which is in line with recent research results. The parameterization is compared against 10 deep convective LES with varying thermodynamic and vertical wind shear profiles. Results show dramatic improvements in the prediction of normalized M, detrainment, and the properties of detrained air over the existing Zhang and McFarlane (1995) scheme. In particular, the new model is able to correctly portray the transition from a bottom‐heavy M profile in weakly sheared environments, to a top‐heavy M profile in strongly sheared environments.
Organic Fluorine Hardly Ever Accepts Hydrogen Bonds

Statistical analysis of structural data and detailed inspection of individual crystal structures culled from the Cambridge Structural Database and the Brookhaven Protein Data Bank show that covalently bound fluorine (in contrast to anionic fluoride) hardly ever acts as a hydrogen-bond acceptor. The weakness of covalently bound fluorine as hydrogen-bond acceptor is backed by results of new molecular orbital calculations on model systems using ab initio intermolecular perturbation theory (IMPT), and is in accord with results of other physicochemical studies and with the physical properties of fluorinated organic compounds. Factors influencing the strength of hydrogen bonding in extended systems are discussed.
Spatial and temporal variability of soil respiration in agricultural fields

Chamber measurements of CO2 evolution were made on bare soil, and in maize (1988) and wheat (1989) crops in order to study the spatial and temporal variability of soil respiration (Rsoil). Semivariograms showed no definite structure of spatial autocorrelation on bare soil when measurements were made along transects. Spatial variability was shown to occur at a scale smaller than 15 cm. In a maize crop, Rsoil in the row was significantly higher (P = 0.05) than in the interrow when the soil surface was dry. Under wet soil conditions, Rsoil in the interrow compacted by the tractor wheel was lower (P = 0.05) than on noncompacted soil and no significant difference was found between rows and interrows. These observations were attributed to the contribution of plant roots to Rsoil in dry conditions. In wetter soil, the role of microbial activity was dominant except in the compacted interrow where lower airfilled porosity caused lower Rsoil. Random measurements in a wheat crop over the growing season showed that t.
Evaluation of Potential Risks from Ash Disposal Site Leachate

A risk-based approach is used to evaluate potential human health risks associated with a discharge from an ash disposal site into a small stream. The RIVRISK model was used to estimate downstream concentrations and corresponding risks. The modeling and risk analyses focus on boron, the constituent of greatest potential concern to public health at the site investigated, in Riddle Run, Pennsylvania. Prior to performing the risk assessment, the model is validated by comparing observed and predicted results. The comparison is good and an uncertainty analysis is provided to explain the comparison. The hazard quotient (HQ) for boron is predicted to be greater then 1 at presently regulated compliance points over a range of flow rates. The reference dose (RfD) currently recommended by the United States Environmental Protection Agency (U.S. EPA) was used for the analyses. However, the toxicity of boron as expressed by the RfD is now under review by both the U.S. EPA and the World Health Organization. Alternative reference doses being examined would produce predicted boron hazard quotients of less than 1 at nearly all flow conditions.
One-pot synthesis of lignin-stabilised platinum and palladium nanoparticles and their catalytic behaviour in oxidation and reduction reactions

A one-pot green method to synthesise Pt and Pd nanoparticles is reported. Two natural aromatic polymers, lignin and fulvic acid, were used as both reducing and stabilising agents at moderate temperature (80 °C) in water and under aerobic conditions. Full characterisation was performed using TEM, UV-vis, XRD, 195Pt and 1H NMR, FT-IR and GC-MS techniques. In the TEM images, we observed spherical nanoparticles of diameters in the range of 16 nm to 20 nm, in the case of Pd, and smaller ones of not so well defined shapes for Pt. GC-MS of the organic fractions formed during the preparation of the nanoparticles showed defined amounts of vanillin, a well known degradation product of these polymers. This finding indicates that the active participation of lignins and fulvic acids in the metal reduction step. The catalytic activity of the nanoparticles was tested for the NaBH4 reduction of 4-nitrophenol and for the aerobic oxidation of alcohols, reactions that are always conducted under green conditions. Both Pt and Pd nanoparticles show good catalytic activity in the reduction reaction, while in the aerobic oxidation reaction only the Pt nanoparticles were effective.
Linear scaling computation of the Fock matrix

Computation of the Fock matrix is currently the limiting factor in the application of Hartree-Fock and hybrid Hartree-Fock/density functional theories to larger systems. Computation of the Fock matrix is dominated by calculation of the Coulomb and exchange matrices. With conventional Gaussian-based methods, computation of the Fock matrix typically scales as ∼N2.7, where N is the number of basis functions. A hierarchical multipole method is developed for fast computation of the Coulomb matrix. This method, together with a recently described approach to computing the Hartree-Fock exchange matrix of insulators [J. Chem. Phys. 105, 2726 (1900)], leads to a linear scaling algorithm for calculation of the Fock matrix. Linear scaling computation the Fock matrix is demonstrated for a sequence of water clusters at the restricted Hartree-Fock/3-21G level of theory, and corresponding accuracies in converged total energies are shown to be comparable with those obtained from standard quantum chemistry programs. Restri.
Multivariate study of the evolution of phenolic composition and sensory profile on mouth of Mexican red Merlot wine aged in barrels vs wood chips

Alternative treatments to the use of barrels in the aging process of red wine are now available. One of these techniques is the use of wood chips. Studies have shown that wines subjected either to barrel or chips maturation can be grouped according to the type of aging using their respective phenolic composition. In this study, we compared the concentration of phenolic compounds analyzed through High Performance Liquid Chromatography and the sensory perception, using a Triangular Discriminative Test and Quantitative-Descriptive Analysis, of a Mexican red Merlot wine aged in barrels vs wood chips (both in French oak with an intense toast) for 6 months. We found changes in the composition of several extracted wood phenolic compounds, especially during the first 3 months, showing higher concentrations in wines with chip maturation, while sensory evaluation showed differences only at 2 months and at 6 months of maturation.
Environment-friendly preparation of porous graphite-phase polymeric carbon nitride using calcium carbonate as templates, and enhanced photoelectrochemical activity

Graphite-phase polymeric carbon nitride (GPPCN) is one kind of new organic semiconductor for photoelectric conversion, photocatalysis and other important catalytic reactions. However, the low surface area of bulk GPPCN limits its potential applications. Here, we report the preparation of porous GPPCN using industrially available calcium carbonate particles as the hard template; these are not only low-cost, but also easily removed by dilute hydrochloric acid. Interestingly, upon engineering the w/w ratio of template to GPPCN precursor along with the template sizes, our approach resulted in increases of about 4 and 7.5 times in the cathodic photocurrent under visible light (λ > 420 nm) irradiation compared with bulk GPPCN when biased at −0.2 V and 0 V (vs. Ag/AgCl), respectively. These photoelectrochemical activities were higher than those of porous GPPCN obtained by all other reported techniques including the common strategy of using silica nanoparticle templates. This study opens a new avenue to explore the fascinating GPPCN materials for solar energy conversion and environmental remediation, especially for large-scale industrial applications.
shs-nlp at RadSum23: Domain-Adaptive Pre-training of Instruction-tuned LLMs for Radiology Report Impression Generation

Instruction-tuned generative large language models (LLMs), such as ChatGPT and Bloomz, possess excellent generalization abilities. However, they face limitations in understanding radiology reports, particularly when generating the IMPRESSIONS section from the FINDINGS section. These models tend to produce either verbose or incomplete IMPRESSIONS, mainly due to insufficient exposure to medical text data during training. We present a system that leverages large-scale medical text data for domain-adaptive pre-training of instruction-tuned LLMs, enhancing their medical knowledge and performance on specific medical tasks. We demonstrate that this system performs better in a zero-shot setting compared to several pretrain-and-finetune adaptation methods on the IMPRESSIONS generation task. Furthermore, it ranks 1st among participating systems in Task 1B: Radiology Report Summarization.
Quantitatively identical orientation-dependent ionization energy and electron affinity of diindenoperylene

Molecular orientation dependences of the ionization energy (IE) and the electron affinity (EA) of diindenoperylene (DIP) films were studied by using ultraviolet photoemission spectroscopy and inverse photoemission spectroscopy. The molecular orientation was controlled by preparing the DIP films on graphite and SiO2 substrates. The threshold IE and EA of DIP thin films were determined to be 5.81 and 3.53 eV for the film of flat-lying DIP orientation, respectively, and 5.38 and 3.13 eV for the film of standing DIP orientation, respectively. The result indicates that the IE and EA for the flat-lying film are larger by 0.4 eV and the frontier orbital states shift away from the vacuum level compared to the standing film. This rigid energy shift is ascribed to a surface-electrostatic potential produced by the intramolecular polar bond (>C−-H+) for standing orientation and π-electron tailing to vacuum for flat-lying orientation.
Estimating the Time Between Hatching of Sea Turtles and Their Emergence From the Nest

AeEncnoMBrE, C.L. I 992. Fitting curves to crocodilian age-size data: some hesitant recomendations. Proceedings of the Eleventh Working Meeting of the Crocodile Specialist Group of the IUCN, Lae, Papua New Gr"rinea. Vol. l. Gland: IUCN, pp. 5 -21 . ANpnEws, R.M. 1982. Patterns of growth in reptiles. In: Gans, C. , and Pough, F'. H. (Eds.). Biology of the Reptilia, Vol. 13. Physiology D. New York: Academic Press, pp.213-320. BnrsBrN, I.L. ' CoLLTNS, C.T. , WHttE, G.C. , AND McCnr-LUM, D.A. 1987. A new paradigm for the analysis and interpretation of growth data: the shape of things to come. Auk
Separation and Extraction of Uranium from Leach Liquor Containing Uranium and Molybdenum by Solvent Extraction with LIX 622N

The leach liquor (0.5 g/L Mo, 0.05 g/L U) obtained from the leaching process of molybdenum-uranium ore material was treated using solvent extraction to recover U(VI) by LIX 622N, which is a salicylaldoxime derivative. The influence of various basic variables such as pH, concentration of LIX 622N, temperature, different stripping reagents, phase ratio, and diluents was examined. Using 10% LIX 622N with the aqueous solution of equilibrium pH 6.0 and a phase ratio organic phase:aqueous phase (O:A) = 1:1, a two-stage McCabe-Thiele plot was constructed, which showed 99.9% of U extraction with no co-extraction of molybdenum. This was confirmed by a 6-cycle counter current simulation (CCS) study. The obtained data of temperature on the extraction of uranium showed that the extraction process is exothermic with enthalpy change of −20.949 kJ mol−1. The stripping of U(VI) was quantitative using 4 M H2SO4. The stable complex UO2(HSO4)Rorg formed during extraction, which supports the cation exchange mechanism, and was confirmed by FTIR spectral analysis.
The Order‐Disorder Transformation in Cu3Au at High Pressure

The order‐disorder transformation in the alloy Cu3Au has been studied at pressures ranging up to 21 kbar by means of electrical‐resistance measurements made while the sample is at high temperature and under pressure. The rate of change of the critical temperature with pressure is 2.1°K/kbar from 7 to 21 kbar. The kinetics of the order transformation below Tc are adequately described by the homogeneous reaction rate equation and an activation volume of 6.8 cm3/mole of atoms. The magnitude of this activation volume indicates that the formation of vacancies on the gold sublattice is the rate‐limiting step in the homogeneous ordering process.
Relationship between Inter-Arm Blood Pressure Difference (IAD) and severity of Coronary Artery Disease

Aims &Objectives: Patients of coronary artery disease (CAD) present with raised blood pressure (BP), especially increased systolic blood pressure (SBP) due to atherosclerosis.Inter-arm blood pressure difference (IAD) in SBP of more than 10 mm Hg is considered abnormal. Measuring BP is a simple technique that requires nothing except for a sphygmomanometer, its investigative usefulness for CAD and relationship with future cardiovascular endpoints Sadasivam et al (2020):Inter-Arm Blood Pressure Difference (IAD) and severity of Coronary Artery Disease Nov 2020 Vol. 23 Issue 19 Annals of Tropical Medicine & Public Health http://doi.org/10.36295/ASRO.2020. 232137 remains unidentified. Clinically, measuring IAD and ankle-brachial index (ABI) may be used to quantify atherosclerosis. Hence, we aimed to define the prevalence of significant IAD in patients with suspected CAD and to assess the relationship of IAD and ABI with the severity of CAD. Materials & methods:We recruited 106 subjects of both sexes between 25-75 years, posted for coronary angiography on the clinical suspicion of CAD with at least one cardiac risk factor/ an abnormal ECG. Standard procedure and formula were used to measure BP, ABI and calculate IAD. The Gensini score was used to assess the extent and severity of CAD. Coronary risk factor evaluation was done using the subject’s clinical, biochemical and anthropometric data. Results:Severe CAD was established in 56.1% based on Gensini score. The mean systolic IAD (15.17±0.43 mm Hg) was above the normal cut off of = 10 mmHg. Whereas the mean diastolic IAD and ABI were within normal limits. A strong positive correlation existed between Gensini scoring and systolic IAD (p =0.0001, r =0.442). Conclusions: Systolic IADs were significantly increased in symptomatic CAD patients and correlated with its severity. Thus assessing IAD may facilitate risk stratification and help reduce adverse events in CAD patients.
Prediction of Chemical Parameters in Maize Silage by near Infrared Reflectance Spectroscopy

A total of 125 maize silage samples were used to evaluate the ability of near infrared (NIR) reflectance spectroscopy to predict chemical compositions. NIR calibrations were developed by means of partial least-square (PLS) regression. Results showed that NIR analysis of dried samples of maize silage could provide accurate predictions of dry matter (DM), crude protein (CP), neutral detergent fibre (NDF), acid detergent fibre (ADF), hemicellulose, ash, pH, lactic acid and butyric acid content with validation correlation coefficient of determination (r2 v ) and standard deviation/root mean square error of prediction (SD/RMSEP) of 0.88 (2.98), 0.89 (3.10), 0.86 (2.81), 0.87 (2.36), 0.81 (2.37), 0.80 (2.53), 0.93 (3.85), 0.81 (2.20) and 0.64 (2.26), respectively in g kg−1 on a dry weight basis. The NIR technique also could be used to predict (with r2 v and SD/RMSEP) the DM, 0.90 (3.54), CP, 0.82 (2.36), NDF, 0.82 (2.34), ash, 0.70 (2.10), pH, 0.79 (2.21) and lactic acid, 0.62 (2.11) of fresh samples of maize silage in g kg−1 on a dry weight basis.
Synthesis and Application of Fluorous-tagged Oligonucleotides

Nucleoside phosphoramidites bearing a adsorbent tert-butylphenyl- 1H,1H,2H,2H-heptafluorodecyloxysilyl (BPFOS) group were used to synthesize fluorous-tagged oligonucleotides, viz. 5-mer, 10-mer, 13-mer, 17-mer, and 19-mer, which were subjected to liquid-phase extraction. The labeled oligomers were found to be highly hydrophobic in nature, become precipitated in water, therefore allowing easy purification from the failure sequences. The silyl fluorous group was deprotected by TBAF treatment and oligomers were easily purified by CH 3 CN/ FC-72 liquid-liquid extraction. Fluorous-tagged oligonucleotides have high selectivity for the removal of failure sequences, high recoveries (typically 70-100%).
Stabilization of Paraffin Emulsions Used in the Manufacture of Chipboard Panels by Liquid Crystalline Phases

Paraffin emulsions are commonly used in the manufacture of chipboard panels to provide resistance to water and humidity. The quality and performance of chipboards are improved with the use of paraffin emulsions stabilized by mixed surfactant systems, although little is known about the basic colloidal chemistry of such systems and their implications in the manufacturing and processing of the chipboard panels. In the present work, the stability and the phase behavior of paraffin emulsions stabilized by a mixture of anionic and nonionic surfactants, are described. Stability is studied by applying thermal and ultracentrifugation cycles, and also by rheology (steady state and dynamic determinations). A significant increase of stability is observed at high {anionic surfactant/(anionic surfactant+nonionic surfactant)} ratios. Phase behavior studies have demonstrated the presence of hexagonal liquid crystalline structures at high ionic surfactant/nonionic surfactant ratios and the presence of lamellar structures at low ratios. The stability of emulsions could be related to phase behavior, and, thus, providing a qualitative tool to predict stability.
Dynamics of entangled linear polymer melts: A molecular‐dynamics simulation

We present an extensive molecular‐dynamics simulation for a bead spring model of a melt of linear polymers. The number of monomers N covers the range from N=5 to N=400. Since the entanglement length Ne is found to be approximately 35, our chains cover the crossover from the nonentangled to the entangled regime. The Rouse model provides an excellent description for short chains N<Ne, while the dynamics of the long chains can be described by the reptation model. By mapping the model chains onto chemical species we give estimates of the times and distances of onset of the slowing down in motion due to reptation. Comparison to neutron spin‐echo data confirm our mapping procedure, resolving a discrepancy between various experiments. By considering the primitive chain we are able to directly visualize the confinement to a tube. Analyzing the Rouse mode relaxation allows us to exclude the generalized Rouse models, while the original reptation prediction gives a good description of the data.
A method for dynamic simulation of rigid and flexible fibers in a flow field

A method is proposed for simulating the dynamic behavior of rigid and flexible fibers in a flow field. The fiber is regarded as made up of spheres that are lined up and bonded to each neighbor. Each pair of bonded spheres can stretch, bend, and twist, by changing bond distance, bond angle, and torsion angle between spheres, respectively. The strength of bonding, or flexibility of the fiber model, is defined by three parameters of stretching, bending, and twisting constants. By altering these parameters, the property of the fiber model can be changed to be rigid to flexible. The motion of the fiber model in a flow field is determined by solving the translational and rotational equations for individual spheres under the hydrodynamic force and torque exerting on. This method was applied to simulate rotational motions with and without bending deformation of the fiber in a simple shear flow under the conditions of infinitely dilute system, no hydrodynamic interaction and low Reynolds number of a particle. For the rigid fiber, the computed period of rotation and the computed distribution of orientation angle agree with those calculated by Jeffery’s equation with an equivalent ellipsoidal aspect ratio. For the flexible fiber, the period of rotation decreases rapidly with the growth of bending deformation of the fiber and rotation orbits deviate from a circular one of the rigid fiber. These tendencies are similar to experimental ones described by Forgacs and Mason. These results show that the proposed method using bonded spheres’ model can reproduce the dynamic behavior of rigid and flexible fibers in a flow field successfully.
A Force Field for Phosphoric Acid: Comparison of Simulated with Experimental Data in the Solid and Liquid State

A force field for phosphoric acid is developed, on the basis of the reproduction of the experimental crystal structure by molecular dynamics (MD) simulations. The fit between calculated and experimental unit cell parameters, atomic positions, thermal motions, and hydrogen bond distances is satisfactory. Subsequently, MD simulations in the liquid state are carried out. Simulated and experimental liquid properties, in particular the diffusion coefficient and the radial pair distribution functions, show again good agreement, which can be seen as a validation of our parametrization.