Miracle-dz/UniFAR-FTUs huggingface dataset:
Growth of Cement Hydration Products on Single‐Walled Carbon Nanotubes

Single-walled carbon nanotubes (SWCNT) were distributed on the surface of ordinary Portland cement (OPC) grains. The OPC/SWCNT composite was then hydrated at a 0.5 w/c ratio. The effects of the SWCNT on the early hydration process were studied using isothermal conduction calorimetry, high-resolution scanning electron microscopy and thermogravimetric analysis. The observed behavior of the composite samples was compared with both OPC sonicated without SWCNT and previously published data on as-delivered OPC. The SWCNT were found to accelerate the hydration reaction of the C 3 S in the OPC. The morphology of both the initial C 3 A and the C 3 S hydration products were found to be affected by the presence of the SWCNT. In particular, the nanotubes appeared to act as nucleating sites for the C 3 S hydration products, with the nanotubes becoming rapidly coated with C―S―H. The resulting structures remained on the surface of the cement grains while those in the sonicated and as-delivered OPC samples grew out from the grain surfaces to form typical C-S-H clusters. Classical evidence of reinforcing behavior, in the form of fiber pullout of the SWCNT bundles, was observed by 24 h of hydration.
Female first-generation college students: A review of challenges and successes

With increasing college access rates of underrepresented populations in recent years, firstgeneration college students (FGCSs), those who are the first in their family to attend college, have caught the attention of researchers and policymakers in the U.S. higher education system. This study focused on female FGCSs to identify the various challenges that are unique to this population. Through a systematic literature review, 13 studies were analyzed related to female FGCSs. Three themes were found from the analysis: role expectations, support systems, and socioeconomic background. These explain the challenges and self-identified strategies that female FGCSs discussed as contributing factors to their persistence during their degree attainment. Findings and a discussion of the data are presented, along with practical implications to better support female FGCSs and areas for future research.
DIBSOLUTION OF SOLID BOBCAN ASPHALTENES IN MIXED SOLVENTS.

ABSTRACT Solid petroleum asphaltenes have been fractionated according to solubility in toluene/n-heptane mixtures of increasing toluene content. A large hysteresis was observed between this dissolution and the precipitation from the crude oil. In order to shed light on the solution mechanism, the fractions obtained have been analyzed using size exclusion chromatography (SEC-HPLC-UV-vis), VPO, elemental analysis, UV-vis adsorption spectroscopy and phenol interaction values and methylene content by FTir. Less polar non-associating low molecular weight species are dissolved and a specific extraction of porphyrins is observed. An increased association in the insolubles is indicated. More basic interaction sites are available on the asphaltenes in both fractions relative to the native asphaltene. From the SEC chromatograms it was seen that the soluble fractions did not associate as the insoluble fractions even when making up more than 60 % of the total asphaltenes.
Crumb Firming Kinetics of Wheat Breads with Anti-staling Additives

Single effects of and interactions among flour type, breadmaking process and anti-staling additives—monoglycerides, diacetyl tartaric ester of monoglycerides, sodium stearoyl lactylate, carboxymethylcellulose and hydroxypropylmethylcellulose andalpha-amylase—on crumb firmness during storage were estimated by fitting Avrami equations. Effects of additives were highly dependent on both the flour type and the breadmaking process used. Highly significant correlations between fresh bread crumb firmness and crumb firmness at any storage time were found. The Gluten Index of unfermented doughs was a good indicator for fresh bread crumb firmness and influenced firming kinetic parameters. Ionic surfactants, hydrocolloids andalpha-amylose increased the Gluten Index, and significantly interacted with both the flour type and the breadmaking process used. The Avrami exponent was correlated significantly with Amylogram parameters related to the formation of lipid–starch complex. Changes in specific volume by additive incorporation largely explained effects on crumb firming kinetics.
Determination of Perfluorinated Compounds in Human Milk and Evaluation of Their Transition from Maternal Plasma

本研究では，ペルフルオロ化合物（PFCs）の子どもへの暴露源として乳汁に着目し，高速液体クロマトグラフィー/タンデム質量分析法（LC/MS/MS）による高感度分析法を構築した．前処理にはOasis WAXによる固相抽出法を採用した．添加回収試験では，平均回収率94. 3～109.0％（RSD＜10.3％）と良好な結果が得られ，本法による定量限界は，ペルフルオロオクタン酸（PFOA）に関しては0. 012 ng/mL，ペルフルオロオクタンスルホン酸（PFOS），ペルフルオロヘキサンスルホン酸（PFHxS）及びペルフルオロノナン酸（PFNA）では0. 004 ng/mLであった．本法を用いてヒト母乳，育児用粉ミルク及び牛乳の分析を行ったところ，ヒト母乳中から比較的高濃度のPFCsが検出され，その濃度範囲はPFOSで0. 046～0.098 ng/mL，PFOAでは0. 016～0.270 ng/mLであった．更に，ヒト母体血から母乳へのPFCs移行性を調べるために，母乳と同一個人から採取した母体血中のPFCs濃度を測定したところ，母体血と母乳の間には有意な相関性が示された．
Optimization of the Freeze-Drying Cycle: A New Model for Pressure Rise Analysis

Abstract The principal aim of this study was to evaluate the Pressure Rise Analysis (PRA) method as a nonintrusive method for monitoring the product temperature during primary drying of the freeze-drying process of model pharmaceutical formulations. The principle of this method, based on the MTM method initially published by Milton et al.1 consisted in interrupting rapidly the water vapor flow from the sublimation chamber to the condenser chamber and by analyzing the resulting dynamics of the chamber total pressure increase. A new physical model, named PRA model, based on elementary heat and mass balance equations and on constitutive equations expressing the elementary fluxes, was proposed and validated in this study for interpreting the experimental pressure rise data. It was possible to identify very precisely the values of some key parameters of the freeze-drying process such as the ice sublimation interface temperature, the mass transfer resistance of the dried layer and the overall heat transfer coefficient of the vial. The identified ice front temperatures were compared with experimental data obtained from vial bottom temperatures measured by thin thermocouples during freeze-drying runs of 5% w/v mannitol solutions. These two sets of data were found consistent with a maximum difference of no more than 2°C. The dried layer mass transfer resistance increased linearly as a function of its thickness, and the values were coherent with the few literature data published for this system. The method also led to reliable values of the vial overall heat transfer coefficient of approximately 20 Wm−2 K−1 in accordance with the published data for this type of vials and these experimental freeze-drying conditions.
COSMO‐RS as a Predictive Tool for Lipophilicity

The COSMO-RS method was applied to predict altogether 4155 experimental available values of 12 different hydrocarbon-water (logPalk) and 1-n-octanol-water (logPow) partition coefficients. The over all results of the correlation between the predicted and experimental partition coefficients demonstrate that COSMO-RS is able to a priori predict the values of all systems under investigation for almost all organic compounds. As a showcase, the outliers of the hexadecane-water system were critically assessed. In two cases the prediction could be improved by correcting the underlying chemical structure. The remaining three outliers are due to known problems of seldom elements (germanium compounds) or of insufficient conformational representation of the molecule (crown-ethers). Finally, ΔlogP which is the difference between (logPow−logPalk) is correlated with the blood-brain partition coefficient (logBB). On an external test set of 199 compounds the logBB prediction based on ΔlogP is slightly inferior to our existing QSPR model (RMSE: 0.52 vs. 0.46)
Bis(diisopropylammonium) diphenyldioxalatostannate(IV)

The six-coordinate Sn atom in bis­(diiso­propyl­ammonium) di­phenyl­dioxalatostannate(IV), [(C3H7)2NH2]2+ [(C6H5)2Sn(O2CCO2)]2−, exists in a cis-C2SnO4 octahedral coordination sphere [Sn—C 2.139 (7) and 2.144 (7) A; C—Sn—C 103.8 (3)°]. The ammonium cations and the stannate anions are linked by hydrogen bonds into a zigzag chain, running along the c axis of the monoclinic cell.
Experimental Investigation of Flame Propagation in Long, Narrow, and Open Tubes

AbstractAn experimental investigation of premixed propane-air flames propagating in long, narrow tubes open at both ends was performed in order to establish flame phenomenology and make comparisons to theoretical predictions. Fuel-air equivalence ratios of 0.8, 1.0, 1.2, and 1.4 were studied, and the effect of tube length was investigated using lengths of 59.1 and 104 cm. Quantitative comparisons to theoretical studies provided support to the hypothesis that a pressure gradient is established in the tube because of the Poiseuille flow induced in the gas by the flame, leading to flow away from the flame in both directions. Several regimes of propagation were established, including initial smooth propagation at constant speed, regions of high-amplitude oscillation accompanied by flame acceleration, and regions of small-amplitude oscillation during which the mean propagation speed was nearly uniform. The most intense flame oscillations and consequent acceleration occurred in mixtures with equivalence ratios .
Response of Okra (Abelmoschus esculentus) varieties to NPK fertilizer in the southern Guinea savanna of Nigeria

Pot and field experiments were conducted to determine the response of three okra varieties to four NPK fertilizers. The okra varieties; V35 (in the pot experiment and Clemson spineless in the field trial), Jokoso, and Sologo formed the main plot treatments and four NPK fertilizer rates: no fertilizer (control), 30 +15 +15, 60 +30 +30, and 60 +30 + 90 in kg NPK ha-1 were the subplot treatments arranged as split plot in RCBD replicated four times. Generally, varieties and fertilizer treatments had significant effects on the fresh fruit yields and chemical composition of okra. For the pot trial, variety V35 produced significantly highest fruit weight; 48 g plant-1, followed by Jokoso 34.5 g plant-1 and Sologo 28.4 g plant-1. Application of 60 +30 + 90 kg NPK ha-1 produced higher fruit weight than the application of 60 +30 + 30 and 30 +15 + 15 kg NPK ha-1 which produced higher fruit weight than the control treatment. Interaction effect between varieties and fertilizer rates was highly significant (P= 0.05). For the field trial, on the average, variety Jokoso produced significantly higher fruit yield; 11.4 t ha-1 than Sologo 4.5 t ha-1 and Clemson Spineless 4.3 t ha-1. Mean fruit yield was significantly (P= 0.05) higher with the application of 60 + 30 + 90 kg NPK ha-1 than the control. Application of 60 +30 + 30 and 30 +15 +15 kg NPK ha-1 had similar mean fruit yield as the control treatment. Jokoso had higher N, K, Ca, and Mg uptakes in fruit than Sologo and Clemson Spineless. From the results, it was evident that the okra varieties exhibited variations in fruit yields’ response to NPK fertilizer. For Clemson Spineless, application of 30 +15+15 kg NPK ha-1 influenced highest fresh fruit yield, Jokoso 60 + 30 + 30 kg NPK ha-1 and for Sologo application of 60 + 30 + 90 kg NPK ha-1 will suffice.
Surface interactions in simple electrolytes

We present some new results and concepts which have emerged from the rigorous application of the integral equation methods of liquid state physics to the problem of inhomogeneous ionic fluids in the vicinity of charged surfaces. The report summarizes our recent results for surface interactions in mono- and divalent electrolytes obtained using the anisotropic Hypemetted Chain approximation. Compared to the Poisson-Boltzmann mean-field theory the major differences are an attractive contribution to the surface interaction due to ion-ion correlations and a repulsion from the ionic cores. The attraction is particularly strong in divalent electrolytes, where the double-layer repulsion is dramatically weakened or turned into an attraction. Some consequences of this pressure contribution and its connection to Van der Waals interactions are pointed out. The size of the ions affects the pressure predominantly at short surface separations, and then to a substantial extent for large ion radii or at high surface charge.
A molecular dynamics study on aqueous solutions for preparation of hollow CaCO3 particles

A novel approach named the bubble template method for the preparation of hollow particles has been put forward by our group. Molecular dynamics (MD) simulations have been carried out on aqueous solutions for the preparation of CaCO3 by this method. Static structures and the dynamic behavior of ions in the solutions were investigated. The effect of different concentrations and the existence of hydroxyl ions on the structural and dynamical properties of the solution was analyzed. The MD simulation results present detailed information on the bulk solutions, which favor illuminating the formation mechanism of the bubble template method.
Predicting pathways for terpene formation from first principles – routes to known and new sesquiterpenes

Application of the Artificial Force Induced Reaction (AFIR) method to the prediction of cyclization/rearrangement pathways for carbocation precursors to sesquiterpenes is described. This method captures many of the features revealed in previous studies as well as new ones, including a pathway to a sesquiterpene not yet isolated in nature that we suspect will be isolated in time.
Chemical aspects of the Fe stress response mechanism in tomatoes

Abstract Chemical properties of Fe3+ reducing substances released by Fe stressed tomato (Lycopersicon esculentum Mill.) roots were studied along with metabolic mechanisms for generating and oxidizing the principal reductant thought to be produced—i.e., caffeic acid or derivatives. The general findings can be summarized by the reactions: In the presence of tomato roots, p‐coumaric acid (a nonreductant) was a precursor for the formation of chemicals capable of reducing Fe3+to Fe2+. Iron‐deficient, chlorotic plants treated with 10‐4 M p‐coumaric acid in the nutrient solutions recovered from their Fe stress. The conversion reaction was specific for p‐coumaric acid. Neither o‐ nor m‐coumaric acid was converted to reductant(s); nor did either alleviate Fe‐deficiency chlorosis. The presence of p‐coumarate hydroxylase in tomato roots was confirmed. Hydroxylase activity was approximately twice as high in roots of the Fe‐efficient cultivar (T3238FER) as in roots of the Fe‐inefficient genotype (T3238fer). Caffeic ac.
Characterization of the Physical Form of Allergenic Cry j 1 in the Urban Atmosphere and Determination of Cry j 1 Denaturation by Air Pollutants

In this study, we characterized the physical form of allergenic Cry j 1 in the urban atmosphere. Through an immunofluorescence antibody method, we showed that allergenic Cry j 1 exists as fine particles (≤1.1 μm). To determine Cry j 1 concentrations and its particle size distribution, we used the ELISA method to confirm that most Cry j 1 exists as fine particles in the urban atmosphere and is found at high concentrations on fine day next to rainy day. Furthermore, we evaluated Cry j 1 denaturation by using the Biacore J system based on the surface plasmon resonence (SPR) principle and sodium dodecyl sulfate polyacrylamide gel electrophoresis (SDS-PAGE). We showed that the dissociation constant (KD) of Cry j 1 that has been exposed to urban polluted air is lower (1.76×10−14 M) than that of Cry j 1 (1.32×10−9-3.37×10−9 M) of original pollen grains that has not been exposed to air pollutants. Cry j 1 turns into low molecular weight proteins by reacting with various acidic solutions. In sum, we showed that allergenic Cry j 1 exists as fine particles that can deposit in the lower respiratory tract. This finding clarifies the relationship between Japanese cedar pollinosis and air pollutants.
Formation and Detectability of Terrestrial Planets around α

We simulate the formation of planetary systems around α Centauri B. The N-body accretionary evolution of a Σ ∝ r disk populated with 400-900 lunarmass protoplanets is followed for 200 Myr. All simulations lead to the formation of multiple-planet systems with at least one planet in the 1-2 M⊕ mass range at 0.5-1.5 AU. We examine the detectability of our simulated planetary systems by generating synthetic radial velocity observations including noise based on the radial velocity residuals to the recently published three planet fit to the nearby K0V star HD 69830. Using these synthetic observations, we find that we can reliably detect a 1.8 M⊕ planet in the habitable zone of α Centauri B after only three years of high cadence observations. We also find that the planet is detectable even if the radial velocity precision is 3 m s, as long as the noise spectrum is white. Our results show that the greatest uncertainty in our ability to detect rocky planets in the α Centauri system is the unknown magnitude of ultra-low frequency stellar noise. Subject headings: binaries: general — planetary systems: formation — planetary systems: protoplanetary disks — stars: individual (Alpha Centauri B)
Clinal and seasonal change are correlated in Drosophila melanogaster 2 natural populations 3 Running title : Correlation between clinal and seasonal change 4

38 Spatial and seasonal variation in the environment are ubiquitous. Environmental 39 heterogeneity can affect natural populations and lead to covariation between environment and 40 allele frequencies. Drosophila melanogaster is known to harbor polymorphisms that change 41 both with latitude and seasons. Identifying the role of selection in driving these changes is not 42 trivial, because non-adaptive processes can cause similar patterns. Given the environment 43 changes in similar ways across seasons and along the latitudinal gradient, one promising 44 approach may be to look for parallelism between clinal and seasonal change. Here, we test 45 whether there is a genome-wide correlation between clinal and seasonal change, and whether 46 the pattern is consistent with selection. Allele frequency estimates were obtained from pooled 47 samples from seven different locations along the east coast of the US, and across seasons 48 within Pennsylvania. We show that there is a genome-wide correlation between clinal and 49 seasonal variation, which cannot be explained by linked selection alone. This pattern is 50 stronger for coding than intergenic regions, consistent with natural selection. We derive a 51 way to biologically interpret these correlations, and we show that around 3.7% of the 52 common, autosomal variants could be under parallel seasonal and spatial selection. Our 53 results highlight the contribution of natural selection in driving fluctuations in allele 54 frequencies in D. melanogaster. 55
Ab initio effective core potentials for molecular calculations

Ab initio effective core potentials (ECP’s) have been generated to replace the Coulomb, exchange, and core‐orthogonality effects of the chemically inert core electron in the transition metal atoms Sc to Hg. For the second and third transition series relative ECP’s have been generated which also incorporate the mass–velocity and Darwin relativistic effects into the potential. The ab initio ECP’s should facilitate valence electron calculations on molecules containing transition‐metal atoms with accuracies approaching all‐electron calculations at a fraction of the computational cost. Analytic fits to the potentials are presented for use in multicenter integral evaluation. Gaussian orbital valence basis sets are developed for the (3d,4s,4p), (4d,5s,5p), and (5d,6s,6p) orbitals of the first, second, and third transition series atoms, respectively. All‐electron and valence‐electron atomic excitation energies are also compared for the low‐lying states of Sc–Hg, and the valence‐electron calculations are found to reproduce the all‐electron excitation energies (typically within a few tenths of an eV).
Indirect reference intervals for haematological parameters in capillary blood of pre-school children

Introduction Indirect estimation of reference intervals (RIs) is straightforward and inexpensive procedure for determination of intra-laboratory RIs. We applied the indirect approach to assess RIs for haematological parameters in capillary blood of pre-school children, using results stored in our laboratory database. Materials and methods We extracted data from laboratory information system, for the results obtained by automatic haematology analyser in capillary blood of 154 boys and 146 girls during pre-school medical examination. Data distribution was tested, and logarithmic transformation was applied if needed. Reference intervals were calculated by the nonparametric percentile method. Results Reference intervals were calculated for: RBC count (4.2-5.4 x1012/L), haemoglobin (114-146 g/L), MCH (25.0-29.4 pg), MCHC (321-368 g/L), RDW-SD (36.1-43.5 fL), WBC count (4.5-12.3 x109/L), neutrophils count (1.7-6.9 x109/L) and percentage (29.0-69.0%), lymphocytes count (1.6-4.4 x109/L) and percentage (21.9-60.7%), PLT (165-459 x109/L), MPV (8.1-11.4 fL) and PDW (9.2-14.4%). Gender specific RIs were calculated for monocytes count (male (M): 0.2-1.6 x109/L; female (F): 0.1-1.4 x109/L) and percentage (M: 2.5-18.3%; F: 1.8-16.7%), haematocrit (M: 0.34-0.42 L/L; F: 0.34-0.43 L/L), MCV (M: 73.4-84.6 fL; F: 75.5-84.2 fL) and RDW (M: 12.1-14.3%; F: 11.7-13.9%), due to observed gender differences in these parameters (P = 0.031, 0.028, 0.020, 0.012 and 0.001; respectively). Estimated RIs markedly varied from the literature based RIs that are used in the laboratory. Conclusions Indirect method employed in this study enables straightforward assessment of RIs in pre-school children. Herein derived RIs differed from the literature-based ones, indicating the need for intra-laboratory determination of RIs for specific populations and sample types.
Fundamental vibrational frequencies of small polyatomic molecules from density-functional calculations and vibrational perturbation theory

An extensive study of fundamental frequencies and anharmonic vibrational constants for polyatomic molecules obtained from Becke three parameter Lee–Yang–Parr (B3LYP) and Becke–Perdew (BP86) density functional calculations is presented. These calculations are based on standard perturbation theory, and are compared to correlation-corrected vibrational self-consistent field (CC-VSCF) calculations for the water dimer. The anharmonic corrections obtained from density-functional calculations compare well with experimental values and with results from correlated ab initio methods. While fundamental frequencies from B3LYP calculations are reliable, they are considerably too small for BP86 calculations. Consequently, the good agreement of unscaled harmonic frequencies from BP86 calculations with experimental frequencies is due to an error cancellation effect. This is of importance for the prediction of vibrational spectra for large molecules, because the perturbation theory approach naturally becomes unreliable fo.