nils-herrmann/clean_scirepeval huggingface dataset:
Thermodynamics and structure of the {water + methanol} system viewed from three simple additive pair-wise intermolecular potentials based on the rigid molecule approximation

The ability of three additive pair-wise intermolecular potentials to reproduce both thermodynamics and structure of the {methanol + water} system is analysed in detail using Metropolis Monte Carlo simulations. The three potentials were constructed using the OPLS model for methanol and for water, in each case, were used the TIP4P, TIP4P/2005, and TIP4P/ice, respectively. For all the potentials, the Lorentz–Berthelot combining rule was considered to calculate water–methanol cross interactions. A wide set of first- and second-order excess thermodynamic derivatives and the site–site radial distribution functions were chosen for the study. The properties were obtained at room conditions over the whole composition range and were critically compared with selected experimental data. It turns out that the simulation results of the different potentials show no qualitative differences in the radial distribution functions whereas that the excess thermodynamic properties usually decreases in the sense TIP4P > TIP4P/2005 > TIP4P/ice. The best agreement with the experiments has been found for the potential that uses the TIP4P/2005 model which demonstrates that using potentials based on phase diagram calculations significantly improve the results for this mixture. However, even in this case only partial success was found. As regards thermodynamics, it has been detected problems to describe the excess compressibility and the excess molar enthalpy. As regards structure, although it predicts clustering of methanol molecules via methyl groups after mixing, it was unable to reproduce the preservation of the pure water structure in the mixture, a well-established phenomenon observed by neutron scattering experiments.

Field of study: Chemistry
Antibody penetration of viable human cells. I. Increased penetration of human lymphocytes by anti‐RNP IgG

Antibody penetration of viable cells and interaction with intracelluiar antigens may have major consequences for immunopaihological processes in connective tissue diseases. We have reported previously that antibody can penetrate viable human lymphocytes. To assess further the role of antinuclear antibodies in this process, peripheral blood lymphocytes (PBMC) were incubated with FITC‐conjugated IgG fractions from sera containing anti‐RNP (anti‐RNP IgG), Ro(SS‐A), La(SS‐B) and dsDNA antibodies and control sera for 24 h. Using crystal violet to quench cell surface staining, intracellular fluorescence of viable lymphocytes was quantified on the flow cytomcter. It was noted that anti‐RNP IgG entered 46.4±7.2% of lymphocytes which was significantly higher than anti‐Ro(SS‐A) (29.9±4.1%, P < 0.05), La(SS‐B) (22.0±7.5%, P < 0.01) IgG and control IgG (28.8±2.1%, P < 0.05) and not statistically different from anti‐dsDNA IgG (32.6±14.3%). Inhibition experiments showed that the increased number of cells penetrated by anti‐RNP IgG was a specific process. Time‐course studies showed that anti‐RNP IgG entry into cells was different from pooled control IgG. With anti‐RNP IgG, positive‐staining lymphocytes gradually increased in number from 12 to 24 h incubation, whilst with pooled control IgG, the peak was reached within 5 min. Dual staining experiments suggested that whereas both anli‐RNP IgG and pooled control IgG entered Band NK. cells, anti‐RNP IgG also entered T cells. Using IgG F(ab')2 and Fc fragments from either anti‐RNP IgG or pooled control IgG to compete with their FITC‐conjugated counterparts indicated that the entry of anti‐RNP IgG into viable cells appeared to involve both F(ab')2 and Fc fragments, and pooled control IgG depended exclusively on the Fc portion of IgG. Further investigation by incubating anti‐RNP IgG with 35S‐methionine‐labelled monocyte‐depleted PBMC (MD‐PBMC) suggested that anti‐RNP IgG might react with the corresponding antigens either on the cell surface or within the cytoplasm.

Field of study: Biology, Medicine
Pressure drop in round cylindrical headers of parallel flow MCHXs: Pressure loss coefficients for single phase flow

This paper presents the investigation of the pressure drop in headers and development of correlation for pressure loss coefficient for single phase flow through round cylindrical headers of parallel MCHXs. The working fluid was compressed air flowing through header with 1–20 m s −1 based on smallest cross section while the velocity through microchannels was in the range 6–30 m s −1 . The experimental results indicate that the pressure loss coefficient of inlet header is a linear function of the ratio of velocities through microchannel tube and header, except for the first two microchannel tubes; the pressure loss coefficient of outlet header is a quadratic function of the ratio of velocities through microchannel tube and header, and decreases as the velocities through upstream microchannel tubes increase. Correlations for predicting pressure drop of inlet header and outlet header are developed and agreement for 98% of experimental data is within a ±15 Pa.

Field of study: Engineering
EXPERIMENTAL RESEARCH ON THE SHEAR-BOND FAILURE OF RC COLUMNS UNDER SEISMIC ACTION

Shear-bond failure is an important failure mode for reinforced concrete(RC) structures subjected to seismic actions.The quasi-static test for 16 specimens with the aspect ratio between 1.5―2.5 was conducted to study the aseismic performance of RC columns.The failure patterns,ductility and dissipated energy parameters,degradation of stiffness and shear strength of the specimens are studied.The test results indicate that the specimens were dominated by shear and bond failure,including flexural-shear,shear and bond failure modes.The specimens with flexural-shear failure show good ductility and energy dissipating capacity,while the specimens with bond failure have clearly "pinching effect",poor ductility and energy dissipating capacity and faster stiffness degradation,which leads to a non-ductile behavior of the specimens.Also,short columns with aspect ratios between 1.5―2.0,tensile longitudinal reinforcement ratios exceed 1.0% and low concrete strength were vulnerable to bond failure,on which more attention should be paid in aseismic design.

Field of study: Engineering
Geology of Sierra de la Peña and paleontology of the Indidura formation Coahuila, Mexico

AND EXTENT Sierra de la Pena is a small range of mountains in the southwestern part of the state of Coahuila, on the Plateau Central of northern Mexico. It is situated at latitude 25° 30′ north, between longitudes 102° 30′ and 103° west . This range is one of several prominent mountain units extending across southern Coahuila along the south side of a broad east-west valley known as the Parras Basin. To the southeast across Puerto La Pena is Sierra de Parras; to the northwest, about 12 miles away, are Sierra de San Lorenzo and Sierra de Texas. A broad alluvial plain north of these ranges, at the west end of the Parras Basin, is named Laguna de Mayran. A similar but much smaller plain south of Sierra de la Pena is Laguna de Viesca. It is about 13 miles wide and is bounded on the south . . .

Field of study: Geology
On the convolution of Pareto and gamma distributions

It is well established that the burst and idle times for on/off traffic are modeled by the Pareto and gamma distributions, respectively. Thus, the inter arrival times between on-traffic (off-traffic) is the convolution of Pareto and gamma random variables. In this note, we derive exact expressions for the probability density function of the inter arrival times. A computer program and tabulations of the associated percentage points are also provided.

Field of study: Computer science
Evaluation of Clones of Acid Lime (Citrus Auranti-Folia) for Resistance to Citrus Tristeza Virus*

Twenty seven clones of acid lime and one of seedless lime were evaluated for resi-stance to citrus tristeza virus under field conditions in 1985 and 1986 and by artificial inoculations in the green house in 1986. On the basis of various parameters such as plant height, stem girth, tree spread, number and weight of fruits, stem pits/10 cm wood, and vein flecks/leaf, clone C6 (Seedless lime) was graded as highly resistant, C2, C10, C11 and C15 as moderately susceptible. Others showed susceptible to highly susceptible reaction.

Field of study: Biology
Quench Protection System for the Superconducting Coil of the KSTAR Tokamak

This paper presents two-stage high-power mechanical-thyristor switches developed as 40-kA direct current (dc) circuit breakers for the superconducting coil energy dump system of Korea superconducting Tokamak advanced research (KSTAR). An advanced switching system used in the quench protection should allow multishot mode of operation without maintenance and long lifetime with arcless dc current commutation. The system is designed to combine the advantages of the both mechanical and solid-state power switches. The mechanical stage is to conduct dc current for normal superconducting coil operation and the thyristor stage is to provide fast arcless dc current interruption for quench protection (QP). Compared with the all solid-state switches and vacuum interrupters of equal capabilities the proposed switch is much cheaper than the dc breakers and has lower power dissipation in current conducting state "Kuchinski in Proc. Power Ele., 899-903, 1995;" "Benfatto IEEE Power Del., Vol. 3, No. 4, pp. 1372-1376, Oct. 1998." Also, it is much faster than the vacuum interrupters. The system is designed to break 40-kA dc current within 200 ms. Also, KSTAR device, a configuration of the energy dump system and coil power supplies are presented

Field of study: Physics
Characterization of transport and charge collection in high resistivity CdTe by photoelectric measurements

A systematic study of photoelectric properties of high resistivity CdTe (undoped and Cl, In doped) has been undertaken in the configuration, where the sample surface is illuminated in a direction parallel to the applied electric field to create experimental conditions similar to those used by measurements of detection properties of X-ray and gamma-ray detectors. A detailed investigation of photoconductivity was performed at above bandgap energy 1.55 eV in dependence of the illumination intensity and the applied voltage. It was observed, that the transport in the material is generally nonlinear in respect to both the illumination intensity and the applied voltage. Drift-diffusion equations for photogenerated electron and hole transport and the Poisson equation were solved numerically using a model including one near midgap energy level. It was found, that this level in detector-grade samples acts as a weak hole trap and has a moderate concentration /spl sim/10/sup 14/ cm/sup -3/. Simulations of electric field in dependence of illumination intensity show the formation of a dead layer extending up to 100 /spl mu/m for a flux of 10/sup 14/ cm/sup -2/ s/sup -1/.

Field of study: Physics
Aerobic catalytic systems inspired by copper amine oxidases

The goal of sustainable development has been accepted as a common policy in current society. In response to this challenge, the development of green processes which utilize environmentally benign oxidants, reduce chemical waste and handling costs, is highly desirable. Given the widespread importance of imines as pivotal synthetic intermediates and essential pharmacophores in numerous biologically active compounds, various catalytic methods allowing the aerobic oxidation of amines to imines have been developed. Recently, noticeable progress has arisen from the discovery of various quinone-based catalytic systems, inspired by copper amine oxidase enzymes (CuAOs), which are able to reproduce the selectivity of CuAOs for primary amines and even to expand the amine substrates scope. However, the need for synthesizing these catalysts prior use adversely affects the economics as well as the eco-friendly nature of the method. To surpass these drawbacks, the “second-order” biomimicry idea has been recently advanced to describe a system in which in situ modification of pre-catalyst components affords the active biomimetic catalyst. This minireview especially covers our recent contribution to the design of bioinspired quinone-based catalysts for the aerobic oxidation of amines to imines which has culminated in a dual bioinspired protocol as an example of “second-order” biomimicry.

Field of study: Chemistry
Sparse Approximate Inference for Spatio-Temporal Point Process Models

Spatio-temporal log-Gaussian Cox process models play a central role in the analysis of spatially distributed systems in several disciplines. Yet, scalable inference remains computationally challenging both due to the high-resolution modeling generally required and the analytically intractable likelihood function. Here, we exploit the sparsity structure typical of (spatially) discretized log-Gaussian Cox process models by using approximate message-passing algorithms. The proposed algorithms scale well with the state dimension and the length of the temporal horizon with moderate loss in distributional accuracy. They hence provide a flexible and faster alternative to both nonlinear filtering-smoothing type algorithms and to approaches that implement the Laplace method or expectation propagation on (block) sparse latent Gaussian models. We infer the parameters of the latent Gaussian model using a structured variational Bayes approach. We demonstrate the proposed framework on simulation studies with both Gaussian and point-process observations and use it to reconstruct the conflict intensity and dynamics in Afghanistan from the WikiLeaks Afghan War Diary.

Field of study: Computer science
Infant Distress During Immunization: A Multimethod Assessment

The purpose of this study was to comprehensively describe infant procedural distress and pain across assessment modalities, and to compare similarities and differences across measures. A multimethod assessment of distress was conducted to investigate infants (N = 37) undergoing routine immunizations. Measures of infant distress included Parent report, nurse report, infant heart rate, and an observational measure of infant distress. Parents rated their infant's distress and pain significantly higher than did nurses. Observational and physiological ratings of infant distress were found to vary significantly by phase, and there were no correlations between adult ratings of pain and distress and physiological ratings. Findings suggest that infant procedural distress can be assessed in a number of manners. The discordance between these measures emphasizes the need for multimethod assessment of pediatric procedural distress in both research and clinical settings. Given the differences between parent and nurse ratings, clinicians should be aware that different assessment methods might lead to different conclusions about infant procedural distress.

Field of study: Psychology
SU-E-T-44: Angular Dependence of Surface Dose Enhancement Measured On Several Inhomogeneities Using Radiochromic EBT3 Films.

The quantification of the relative surface dose enhancement in dependence on the angle of incidence and the atomic number Z of the surface material.



Experiments were performed with slabs made of aluminum, titanium, copper, silver, dental gold and lead. The metal slabs with equal sizes of 1.0×8.0×8.8mm3 were embedded in an Octavius 4D phantom (PTW Freiburg, Germany). Radiochromic EBT3 films were used to measure the surface dose for angles of incidence ranging from 0° to 90°. The setup with the metals slabs at the isocenter was irradiated with acceleration voltages of 6MV and 10MV. Water reference measurements were taken under equal conditions.



The surface dose enhancement is highest for angles of incidence below 30° and drops significantly for higher. The surface dose enhancement produced by lead and dental gold at 6MV showed a peak of 65%. At 90°, the surface dose enhancement dropped to 15% for both materials. The surface dose enhancements for silver, copper, titanium and aluminum were 45%, 32%, 22% and 12% at 0°, respectively. At an angle of incidence of 80°, the values dropped to 22%, 18%, 12% und 6%. The values for 10MV were very similar. Lead and dental gold showed peaks of 65% und 60%. Their values dropped to 18% at an angle of 90°. The surface dose enhancements for silver, copper, titanium and aluminum were 45%, 30%, 20% and 8% at 0°. At 80° the values dropped to 30%, 20%, 12% and 5%. A dependence of the magnitude of the surface dose enhancement on the atomic number of the surface material can be seen, which is in consistence with literature.



The results show that the surface dose enhancements near implant materials with high Z-values should be taken into consideration in radio therapy, even when the angle of incidence is flat.

Field of study: Medicine, Physics
Recent results from natural product research at the University of Botswana

Marketed plants are very important items of trade in many parts of the world. The community uses these for a variety of purposes such as foods, cosmetics, flavors, spices, and medicines. It seems that plants that are used for medicinal purposes form the most common category. Four plants used for treatment of microbial infections, viz., Bolusanthus speciosus, Erythrina latissima, Crotalaria podocarpa, and Elephantorrhiza goetzei, were investigated, and these yielded several known and novel structures, some with appreciable antibiotic activity against the test organisms. The activity of some of the isolated plants and the parts of the plant from which these were obtained lend support to their traditional use. Bulbine abyssinica and B. capitata yielded phenylanthraquinones, some of which were shown to possess strong antiplasmodial activity. In addition, these yielded isofuranonaphthoquinones, which were also found to be weakly antiplasmodial and antioxidant. Scilla nervosa yielded several known and novel homoisoflavoinds of the 3-benzylchroman-4-ones and 3-benzylidinechroman-4-one type, as well as some stilbenoids. The homoisoflavonoids showed strong antitumor activity against various cancer cell lines. Rhus pyroides gave a novel bichalcone, which showed weak antifeedant activity, consistent with the observation by farmers that the plant was avoided by corn cricket. Results from investigated Dorstenia species originating from Cameroon, Ethiopia, and Tanzania yielded styrenes, coumarins, chalcones, and flavonoids. The chalcones and flavonoids showed various levels of prenylation or geranylation, and an observation made so far is that prenylated flavonoids are only found in Dorstenia species of African origin. The only example of a bis-geranylated chalcone is found in Dorstenia.

Field of study: Chemistry
Measurement of the pesticide methomyl by modified quartz crystal nanobalance with molecularly imprinted polymer

A simple and cost-effective analysis method based on quartz crystal nanobalance (QCN) coated with a molecularly imprinted polymer (MIP) for measurement of methomyl was investigated. In the first part of this study, a sensitive, selective and reliable quartz crystal nanobalance (QCN) sensor was designed for the selective determination of methomyl in aqueous solutions. In the second part, in order to demonstrate the applicability and performance of the fabricated sensor in the real world situation, it was successfully applied for the determination of methomyl residual in photo catalytic degradation by ZnO powders in aqueous solutions. The fabricated sensor presents a high selectivity and sensitivity (4.56 Hz per mg L−1) for methomyl and it can be used for determination of methomyl concentration ranged between 1 to 45 mg L−1. Furthermore, good reproducibility, R.S.D. = 2.14% (n = 5) was observed. To investigate the performance of the sensor, the change in the insecticide concentration during the photocatalytic degradation of methomyl by ZnO was investigated by QCN and UV/Vis spectroscopy. Results obtained from QCN sensor and UV/Vis spectroscopy measurement are in good mutual agreement. So the fabricated sensor may provide an efficient, low cost, easy-to-use method for the in-field evaluation of specific targeted analytes in aqueous solutions which in turn may lead to improved food and water safety.

Field of study: Agricultural and Food sciences
Stacking sequence effect on tensile and fatigue strength of symmetric laminates

This paper presents the results of an experimental investigattion into the tensile monotonic and fatigue behaviour of symmetric fibreglass-epoxy coupons using three ply angle orientations, 45°, -45° and 0° which were interchanged in three different configurations: [45 2 , -45 2 , O 2 ] s , [45 2 , O 2 , -45 2 ] s and [O 2 , 45 2 , -45 2 ] s .The results show that there is significant sequcnce effect on the monotonic strength and the fatigue performance. The monotonic results demonstrate an incrcease of 11% in the strength and 6% in stiffness between the weakest laminate, [O 2 , 45 2 , -45 2 ] s , and the strongest laminate, [45 2 , -45 2 , O 2 ] s . The fatigue performance depends on lay-up and stress level. At higher stresses, the trend in stacking sequence effect on fatigue strength is the same as for monotonic loading. In contrast, at lower stresses the trend is opposite. The sequence effect observed in the monotonic and fatigue loading is discussed subsequently based on the numerical analysis of interlaminar stresses induced by the free-edge and constraint effect of 0° ply on damage development

Field of study: Materials science
A comparative study of European rare disease and orphan drug markets.

This article aims to compare regulatory aspects of rare disease and orphan drug markets in Belgium, France, Italy, the Netherlands, Sweden and the United Kingdom.



Information was derived from the international literature, analysis of legal texts, and a survey completed by national experts.



These countries adopted varying approaches towards regulating rare disease and orphan drug markets and, hence, the availability, pricing and reimbursement of orphan drugs vary between countries. Strategies to keep down prices include public procurement in Sweden, profit controls in the United Kingdom, and price comparisons with other countries. To gain reimbursement, the cost-effectiveness and/or budget impact of orphan drugs is considered in some countries. Other societal considerations, such as whether the drug treats a life-threatening disease, are sometimes taken into account.



Extensive government intervention exists in rare disease and orphan drug markets in the countries studied. Our recommendations are to define priorities for research on rare diseases and orphan drugs at the European level, to set up disease and patient registries with a view to investigating the long-term effectiveness and cost-effectiveness of orphan drugs, to assess the profitability of orphan drugs, and to take into account societal considerations when evaluating orphan drugs.

Field of study: Medicine, Political science
Studies of an Unneutral Electron Cloud in the CFIA

In the Collective Focusing Ion Accelerator (CFIA) scheme, a non-neutral electron cloud is trapped in a multiple mirror toroidal magnetic field. The electrons' radial electrostatic field serves to confine and focus an accelerated ion beam. The ion beam, with a density up to 10% that of the electrons', is accelerated by an induced toroidal electric field. The induced toroidal electric field, however, is not strong enough to overcome the mirror force acting on the electrons. This scheme enables the construction of a very small radius accelerator in the GeV range. As a first stage in the development of the CFIA, it is necessary to demonstrate trapping and stability of a non-neutral electron cloud over a long time (a few msec). It is also necessary to show that the electron cloud remains confined to the mirror cells when an accelerating toroidal electric field is applied. 5 refs.

Field of study: Physics