Miracle-dz/UniFAR-FTUs huggingface dataset:
The ice/water interface: Molecular dynamics simulations of the basal, prism, {202̄1}, and {21̄1̄0} interfaces of ice Ih

The structure and dynamics of the {0001} (basal), {1010} (prism), {2021}, and {2110} ice Ih/water interfaces have been investigated using molecular dynamics and the flexible CF1 central force model of water. The translational order profile, the average density profile, and the diffusion profile have been calculated for all four interfaces as a function of distance normal to the interface. Dynamical molecular trajectories have been used to explore the loss of translational order from within the crystal region, through the interface, and into the liquid region. The thickness of the interfaces has been determined from each order parameter and compared with results from rigid models of water and experiment. The high index faces have thinner interfacial regions than the basal and prism interfaces. All interfacial regions contain molecules that are neither ice-like nor water-like.
Fintech Adoption and Household Risk-Taking

This paper examines how FinTech can lower investment barriers and help households move toward optimal risk-taking, using a unique account-level data on consumption, investments, and FinTech usage from Ant Group. During our sample period, China experienced a rapid increase in FinTech penetration in the form of offline digital payment, and our measure of FinTech adoption is constructed relative to this fast-developing trend of new technology. Taking advantage of our consumption data, we further infer individuals’ risk tolerance from their consumption volatility. We find that, while Fin-Tech adoption improves risk-taking for all, the more risk-tolerant individuals benefit more from FinTech advancement. The magnitude of FinTech improvement is further quantified relative to the optimal alignment of risk-taking and consumption prescribed by Merton (1971). Aggregating to the city-level, we find significant variations in Fin-Tech adoption across cities in China, owing to the gradual spread of the new technology from Hangzhou to inner China. Examining the enhancement in risk-taking across geographical locations, we find that cities with low financial-service coverage benefit the most from FinTech penetration. Overall, our results show that, by unshackling the traditional constraints, FinTech improves risk-taking for individuals who need it the most.
Flipping the Pressure- and Temperature-Dependent Cloud-Point Behavior in the Cononsolvency System of Poly(N-isopropylacrylamide) in Water and Ethanol

It was demonstrated for several organic cononsolvents added to aqueous solutions of poly(N-isopropylacrylamide) that they lead to an increasing solubility of the polymer in the low-temperature/high-pressure region while reducing the solubility of the polymer and therefore its cloud temperature at atmospheric pressure. A complete inversion of the phase-separation behavior regarding both the effects of pressure and temperature was found by increasing the mole fraction of added ethanol over the whole cononsolvency range. As a special case, at a mole fraction of x = 0.23 the system cleared up independent of temperature at a constant pressure of about 1000 bar. The measurements were performed in an optical high-pressure cell up to pressures of 3000 bar and down to temperatures of −20 °C. The results are discussed in terms of solvent–solvent and solvent–polymer interactions.
Limonene magic: noncovalent molecular chirality transfer leading to ambidextrous circularly polarised luminescent π-conjugated polymers

Solvent chirality transfer using (S)- and (R)-limonenes, which are candidates for renewable volatile bioresources (bp 176 °C/760 Torr or bp 94 °C/68 Torr), allowed for the successful production of optically active poly[(9,9-di-n-octylfluorenyl-2,7-diyl)-alt-bithiophene] (F8T2) particles with circular dichroism (CD) and circularly polarised luminescence (CPL) properties. The particles were rapidly produced by CD-silent F8T2 with the aid of solvent chirality transfer at 25 °C. The present paper demonstrates the following: (i) through weak intermolecular forces, such as π/π, van der Waals and CH/π interactions, CD-/CPL-active F8T2 aggregates successfully emerge in a chiral tersolvent system of chloroform (a good solvent), alkanol (a poor solvent) and limonene (a chiral solvent); (ii) the alkanol and the enantiopurity of the limonene greatly affect the magnitude and sign of CD-/CPL-signals; (iii) aggregate size considerably affects the magnitude of the induced CD amplitude; (iv) clockwise and counter-clockwise stirring during preparation do not affect the magnitude of these signals; (v) stirring speed weakly affects the induced CD amplitude and (vi) the order of addition of limonene and methanol to the chloroform solution of F8T2 greatly affects the magnitude of the induced CD amplitude. To prove the renewability of limonenes, we re-used (S)-limonene purified by distilling very impure (S)-limonene-containing chloroform, methanol and F8T2, which was used and stored in a number of limonene chirality transfer experiments. As expected, the CD-/UV-vis spectra of F8T2 particles utilizing the renewed (S)-limonene gave similar CD-/UV-vis spectra to those using the fresh (S)-limonene. Moreover, limonene chirality transfer was possible to obtain two CD-active polymers from CD-silent, poly(9,9-di-n-octylfluorenyl-2,7-diyl) (F8) and poly[(9,9-di-n-octylfluorenyl-2,7-diyl)-alt-thiophene] (F8T1). The protocol may provide an environmentally friendly, safe and mild process to rapidly produce ambidextrous light-emitting polymers with a minimal loss of starting polymers at ambient temperature, from CD-silent polymers without any specific chiral substituents or chiral catalysts.
SELECTIVITY-STRUCTURE TRENDS IN THE EXTRACTION OF Co(II) AND Ni(II) BY DIALKYL PHOSPHORIC, ALKYL ALKYLPHOSPHONIC,AND DIALKYLPHOSPHINIC ACIDS∗

Abstract The conditional equilibrium constants for the extraction reactions of Co(II) and Ni(ll) by toluene solutions of homologous series dialkyl phosphoric, alkyl alkylphosphonlc, and dialkyl-phosphlnic acids have been evaluated. From the equilibrium constants the Co/Ni selectivity factors were calculated. Absorption spectra and water extraction data for organic solutions of selected reagents which had extracted the metals were also obtained. The data have allowed us to establish correlations between the structure of the extractants and their selectivity for Co(II) over Ni(II). The two main features controlling the different extractive behavior of Co(II) and Nl(II) with the organo-phosphorus reagents appear to be the different degree of hydration of the extracted complexes and their different coordination geometry. Sterlc hindrance effects, introduced by branchings on the alkyl chains greatly reduce the extractability of Ni(II) which forms octahedral complexes in the organic phase, while the extraction .
Compressed‐gas‐induced crystallization in tert‐butyl poly(ether ether ketone)

tert-Butyl-substituted poly(ether ether ketone) (tBuPEEK), which does not undergo crystallization with thermal annealing, crystallizes readily when treated with compressed CO2. The dissolved CO2 causes a reduction in the glass-transition temperature of the polymer–gas system and enhances the chain mobility of the macromolecules, thereby bringing about crystallization. In the presence of CO2, crystallization is increasingly favored with increasing CO2 pressure and treatment temperature. The melting point of tBuPEEK crystals increases linearly with the CO2 pressure applied in the treatment, indicating an increase in the order and/or size of the crystals. The extent of crystallinity increases when small amounts of methanol or dichloromethane are used as a cosolute with CO2. © 2001 John Wiley & Sons, Inc. J Polym Sci Part B: Polym Phys 39: 1505–1512, 2001
Baseline studies of the clay minerals society source clays: Introduction

Clay minerals share a basic set of structural and chemical characteristics (e.g. they are largely aluminosilicates with layer structures) and yet each clay mineral has its own unique set of properties that determine how it will interact with other chemical species. The variation, in both chemistry and structure, among the clays leads to their applications in extremely diverse fields. Common and important industrial applications of clays are in the manufacture of paper, paint, plastics and rubber. One of their more recent and most economically important applications is in the pet-litter industry where their adsorptive and deodorizing properties are used. Specialty uses include clay additive to chicken feed to boost nutritional uptake by the chicken, and in using clay as fillers and major ingredients in pharmaceuticals and cosmetics. Clays are used for their catalytic properties and for their ability to adsorb greases, fats and other organic materials. Those who exist with scarce resources frequently collect clays from local deposits and ingest them as a source of dietary minerals. It is difficult for a day to go by without using a product incorporating clay minerals, as we all use ceramics such …
Influence of simulation protocols on the efficiency of Gibbs ensemble Monte Carlo simulations

The Gibbs ensemble Monte Carlo (GEMC) method is a versatile approach for the prediction of fluid phase equilibria from particle-based simulations. For a one-component system, a GEMC simulation utilises two separate simulation boxes for the vapour and the liquid phases and a significant fraction of the computational effort is expended on special trial moves that transfer (swap) particles and exchange volume between the two boxes. The user needs to specify the frequency of swap and volume moves and the overall volume that controls the phase ratio. In this study, the efficiency of GEMC simulation protocols that yield three different frequencies of accepted swap and volume moves and three different phase ratios is assessed for the computation of the saturated vapour pressure and liquid density of n-octane and water at three reduced temperatures. Differences in the simulation efficiency of up to an order of magnitude are observed, and recommendations are made for suitable GEMC simulation protocols.
Fate of nitrogen derived from 15N-labeled cattle manure compost applied to a paddy field in the cool climate region of Japan

Abstract To estimate the fate of nitrogen (N) derived from cattle manure compost with sawdust (CMC) in a paddy field in the cool climate region of Japan, well-composted 15N-labeled CMC was applied to a microplot field experiment. Throughout the experimental period of three crop seasons, N from CMC was taken up by rice plants without a marked decline. The percentages of N taken up derived from CMC to applied N as CMC (%CNRp) were 2–3% for each year. The N from CMC was taken up by rice plants over the entire growth period by 1–2, 2 and 2–3% as %CNRp at the panicle initiation, heading and maturity stages, respectively. A significant positive linear correlation was found between the cumulative compost N uptake and the number of days transformed to standard temperature (25°C) over the entire experimental period, including the fallow season. The %CNRp was identical at CMC application rates ranging from 1 to 4 kg m−2. Using 15N-labeled CMC, the results showed that well-composted CMC was a stable N source for rice plants for at least 3 years, regardless of the CMC application rate (ranging from 1 to 4 kg m−2) in the cool climate region of Japan. The distribution of CMC N was 7% in the rice plants accumulated over 3 years, 66–69% in the soil and 24–27% was un-recovered at the end of the third crop season.
Long-term lidar observations of polar stratospheric clouds at Esrange in northern Sweden

Polar stratospheric clouds (PSCs) play a key role in the depletion of polar ozone. The type of cloud and the length of time for which it exists are crucial for the amount of chlorine activation during the polar night. The Bonn University backscatter lidar at Esrange in northern Sweden (68°N, 21°E) is well equipped for long-term observation and classification of these clouds. Nearly continuous measurements through several winters are rare, in particular in wave-active regions like Esrange. Lidar measurements have been performed each winter since 1997—a total of more than 2000 h of observation time has been accumulated, including more than 300 h with PSCs. Analysis of this unique data set leads to a classification scheme with four different scattering characteristics which can be associated with four different cloud types: (1) supercooled ternary solution (STS), (2) nitric acid trihydrate (NAT), (3) ice and (4) mixtures of solid and liquid particles. The analysis of observations over seven winters gives an overview of the frequency of appearance of the individual PSC types. Most of the clouds contain layers of different PSC types. The analysis of these layers shows STS and mixed clouds to occur most frequently, with more than 39% and 37% of all PSC observations, respectively, whereas NAT (15%) and ice clouds (9%) are seen only rarely. The lidar is located close to the Scandinavian mountain ridge, which is a major source of orographically induced gravity waves that can rapidly cool the atmosphere below cloud formation temperatures. Comparing the individual existence temperature of the observed cloud type with the synoptic-scale temperature provided by the European Centre for Medium-range Weather Forecasts (ECMWF) gives information on the frequency of synoptically and wave-induced PSCs. Further, the analysis of ECMWF temperature and wind data gives an estimate of the transparency of the atmosphere to stationary gravity waves. During more than 80% of all PSC observations in synoptic-scale temperatures which were too warm the atmosphere was transparent for stationary gravity waves. Our measurements show that dynamically induced cooling is crucial for the existence of PSCs above Esrange. In particular ice PSCs are observed only in situations where there are gravity waves.
Chemical-Physical Pretreatment of Phosphogypsum Leachate

In landfills for phosphogypsum disposal, a large volume of leachate wastewater generated by the residual process water and by the rainfall percolation through the solid material must be managed. The leachate shall be properly treated before its discharge to surface water or its reuse; it has a very low pH and high concentrations of hazardous contaminants such as fluoride, nitrate, phosphate, ammonia, and heavy metals. On the basis of a technical−economical evaluation, a membrane filtration process for the treatment of the leachate was proposed. The membrane process produces a very good quality permeate and a concentrate that shall be reinjected in the stack. From the results of a calculation model that defines the thermodynamic saturation conditions of the salts, it can be expected that the high salt content of the wastewater will reduce the performance of the membranes in terms of low recovery, higher operative pressure, and fouling problems. Moreover, as the concentrate obtained in the membrane process .
Influence of metal–metal bonds on electron spectra of MoO2 and WO2

Core and valence level photoemission and electron energy loss (EELs) spectra of MoO2 and WO2 have been measured. Metal–metal bonding in these distorted rutile dioxides splits the metal 4d or 5d conduction band into two components, with a significantly bigger splitting for WO2 than MoO2. The O 2p bandwidth is also found to be bigger for WO2 then MoO2. Plasmon loss peaks below 2 eV show that the effective mass ratios for electrons not involved in σ metal–metal bonding are much greater than unity. The photoemission and EELS data both suggest that metal–metal π bonding is important in these compounds. Comparison between photoemission spectra of WO2 and oxygen-deficient Na0.65WO3 –y suggests that structure evident in the bandgap of the latter compound may be associated with metal–metal bonding allowed by oxygen deficiency.
Enhancement of nitrate reduction by chlorine application in Suaeda salsa (L.) Pall

Abstract We have previously reported that one of the mechanisms of growth stimulation of the halophyte Suaeda salsa (L.) Pall by NaCl is partly attributed to increased activity of photosystem II by Cl application. In the present study, the effect of Na and/or Cl application on the reduction and assimilation of nitrate in S. salsa was examined by growing plants in nutrient solutions with the following four treatments: –Na·–Cl, +Na·–Cl, –Na·+Cl and +Na·+Cl at 5 mol m−3. Growth was stimulated by the application of Cl, but not Na. The total amount of nitrogen absorbed did not differ among treatments. However, nitrate accumulation in the plant, particularly in the stem, was much higher in the –Na·–Cl and +Na·–Cl treatments than in the –Na·+Cl and +Na·+Cl treatments. In contrast, the accumulation of crude protein in all plant tissues and of amino acids in the leaves was higher in the –Na·+Cl and +Na·+Cl treatments than in the –Na·–Cl and +Na·–Cl treatments. Thus, nitrate reduction and assimilation were stimulated by Cl application, irrespective of Na application. Increased nitrate reduction was considered to be the main cause of the increased nitrate assimilation induced by Cl. Mechanisms of stimulation of nitrate reduction and assimilation are discussed.
Rotational Diffusion Constant of a Cylindrical Particle

The torque constant of a closed cylinder rotating in a viscous medium has been calculated for length (2a) over width (2b) ratios larger than 3.5 to within a first order in b/a. The analysis demonstrates how the contributions to the viscous dissipation tend to be underestimated in hydrodynamic considerations so that the geometrical values deduced from them come out too high. Experimental results for the torque on cylindrical rods and ellipsoids for a/b values from 3.5 to 30 are close to the theoretical results. For a/b>10 the difference is about 10%; for shorter molecules 20%. With the rotational diffusion constant given by 3kT (σ—γ)/8πηa 3ω, where σ=log2a/b we obtain best fit with γ(σ>2)=1.57–7 (1/σ—0.28)2±0.25. Experimental data for the rotational diffusion constant of a cylindrical virus (a/b=20) in water, obtained by O'Konski and Haltner agree with this result within 10%. The length of the protein fits within 3%.
Gas Exchange in a Georgia Salt MARSH1

The oxygen consumption of the undisturbed marsh surface, of well-stirred mud samples, and of aboveand below-ground portions of Spartina was measured as were oxygen and rcdox profiles and sediment particle size. All but the uppermost fraction of the sediment was oxygen free and the intensity of reduction was high in all but the best drained areas an d was not correlated with amount of reduced material present. The latter was, however, roughly correlated with primary productivity. The rate of energy degradation of the bacteria living in the marsh mud was increased about 25 times when they were supplied with oxygen. Spartina, the major marsh producer, consumes more oxygen than any other group. Next in importance are the bacteria of the mud.
COMBUSTION MODELING OF GLYCIDYL AZIDE POLYMER WITH DETAILED KINETICS

ABSTRACT The steady-state combustion of the monopropellant glycidyl azide polymer (GAP) has been modeled using a one-dimensional, three-phase numerical model. Combustion characteristics of four formulations of cured GAP with varying amounts of the curing agent hexamethylene diisocyanate (HMDI) have been modeled. A two-step global decomposition condensed-phase kinetic mechanism has been developed, based on experimental data. A detailed gas-phase kinetic mechanism, with 460 reactions and 74 species, has been assembled and used. The combustion has been modeled over pressures of 5–100 atm and initial temperatures of 298 ± 50 K. The calculated combustion characteristics include the burning rate, pressure exponent, temperature sensitivity, surface and flame temperatures, temperature and species profiles, and condensed- and gas-phase heat released. The model calculations have been compared with various experimental data, and most of the calculations and their trends seem to be consistent with experimental data. The GAP content of the GAP-HMDI formulation has been predicted to have a significant influence on the burning rate. The calculated GAP-HMDI burning rates were ∼1.05–1.93 cm/s at 70 atm, increasing with the GAP content of the formulation. The calculated pressure exponents were ∼0.4 and the calculated temperature sensitivities were ∼0.01–0.014 K−1. The condensed phase plays a significant role for GAP combustion. Parametric studies have been performed to study the effect of varying the values of reaction parameters and thermophysical properties such as specific heat and thermal conductivity.
Solubility and Phase Behaviour of Polyacrylate Scale Inhibitors and Their Implications for Precipitation Squeeze Treatment

The phase behavior of a commercial phosphino-polyacrylate inhibitor (PPAA) in aqueous brine has been characterized as a function of temperature, pH, and the Ca{sup ++} and PPAA concentrations. The quantity of precipitate formed has been determined as a function of the same variables. Contrary to expectations, over a range of conditions the yield of phase-separated PPAA was found to be less than 50% and sometimes as low as 5%. Studies on a sample of isolated precipitate show that it has significant solubility even in brines with high Ca{sup ++} concentration. Ca{sup ++}-induced fractionation of the polymeric inhibitor by molecular weight has been identified as the mechanism responsible for both the observed precipitation and re-dissolution behavior. The implications of these results for the optimization of precipitation squeeze treatments are discussed.
Fabrication, characterization, and modeling of organic capacitors, Schottky diodes, and field effect transistors

The objectives of this project are to fabricate, characterize, and model organic microelectronic devices by traditional lithography techniques and Technology Computer Aided Design (TCAD). Organic microelectronics is becoming a promising field due to its number of advantages in low-cost fabrication for large area substrates. There have been growing studies in organic electronics and optoelectronics. In this project, several organic microelectronic devices are studied with the aid of experimentation and numerical modeling. Organic metal-insulator-metal (MIM) and metal-insulator-semiconductor (MIS) capacitors consisting o f insulating polymer poly(4-vinylphenol) (PVP) have been fabricated by spin-coating, photo lithography, and reactive ion etching techniques. Based on the fabricated devices, the dielectric constant o f the (PVP) is calculated to be about 5.6 5.94. The MIS capacitor consisting o f organic semiconductor pentacene has been investigated. The hole concentration o f pentacene is determined to be around 8x10*^ cm'^. Schottky diodes consisting o f aluminum and a layer o f p-type semiconducting polymer poly[2-methoxy-5-(2’-ethyl-hexyloxy)-l,4-phenylene vinylene] (MEH-PPV) have been fabricated. Based on the current-voltage (I-V) and capacitance-voltage (C-V) measurements, the temperature dependence o f hole mobility in MEH-PPV has been extracted by the space-charge limited conduction (SCLC) model, from 300 to 400 K.