Miracle-dz/UniFAR-FTUs huggingface dataset:
Solubility of methane in hexane, decane, and dodecane at temperatures from 311 to 423 K and pressures to 10.4 MPa

The solubilities of methane in the normal paraffins hexane, decane, and dodecane were measured using a static equilibrium cell over the temperature range from 311 to 423 K and pressures to 10.4 MPa. The new solubility measurements are believed to have uncertaities of 0.002 in mole fraction, and they compare favorably with available literature data. The data were analyzed using the Soave-Redlich-Kwong and Peng-Robinson equations of state. In general, the two equations represent the experimenal data well over the complete temperature range when two interaction parameters are used for each binary system
Electroluminescence from Au/native silicon oxide layer/p+-Si and Au/native silicon oxide layer/n+-Si structures under reverse biases

Electroluminescence (EL) from an Au/native silicon oxide layer (NSOL)/p(+)-Si structure and an Au/NSOL/n(+)-Si structure has been observed and their EL characteristics have been studied comparatively with those from an Au/NSOL/p-Si structure. The Au/NSOL/p-Si structure emits red light only when a forward bias larger than 3 V is applied, while no light emission can be observed under reverse biases. However, the Au/NSOL/p(+)-Si structure or the Au/NSOL/n(+)-Si structure emits red light when the applied reverse bias is greater than a critical value around 3 V, while no light emission can be observed under forward biases. It is suggested that for EL from the Au/NSOL/p(+)-Si and Au/NSOL/n(+)-Si structures under reverse biases, electrons and holes which are generated in the NSOLs by impact ionization in breakdown states radiatively recombine via the luminescence centres in the NSOL to emit light.
Quantum Transition-State Theory

This dissertation unifies one of the central methods of classical rate calculation, `Transition-State Theory' (TST), with quantum mechanics, thereby deriving a rigorous `Quantum Transition-State Theory' (QTST). The resulting QTST is identical to ring polymer molecular dynamics transition-state theory (RPMD-TST), which was previously considered a heuristic method, and whose results we thereby validate. The key step in deriving a QTST is alignment of the flux and side dividing surfaces in path-integral space to obtain a quantum flux-side time-correlation function with a non-zero $t\to 0_+$ limit. We then prove that this produces the exact quantum rate in the absence of recrossing by the exact quantum dynamics, fulfilling the requirements of a QTST. Furthermore, strong evidence is presented that this is the only QTST with positive-definite Boltzmann statistics and therefore the pre-eminent method for computation of thermal quantum rates in direct reactions.
Oxygen Transport across the Capillary Fringe in LNAPL Pool-Source Zones

AbstractTransfer of oxygen across the capillary fringe and water table is a critical oxygen source for aerobic biodegradation of hydrocarbon light nonaqueous phase liquids (LNAPLs) at or near the water table. However, significant resistance to oxygen mass transfer may be associated with the capillary fringe. This work evaluates the hypothesis that a decrease in the water-saturated thickness of the capillary fringe due to the presence of a hydrocarbon LNAPL, and the reduced resistance to oxygen mass transfer in the hydrocarbon phase, will enhance oxygen transfer relative to natural reaeration. Oxygen flux in the absence and presence of an LNAPL pool is conceptually evaluated using the two-film model. Abiotic experiments in a bench-scale sand-tank reactor demonstrated that oxygen transport through the water table interface was enhanced when an LNAPL (dodecane) pool was present at the water table compared to natural reaeration. Biotic experiments demonstrated that the increased oxygen transport in the presen.
Effect of Recirculation Gases on Soot Formed from Ethylene Pyrolysis

Flue gas recirculation (FGR) is an effective technology both to control NOx emissions during combustion processes and to control temperature and make-up for the volume of the missing N2 during oxy-fuel combustion processes. In this article, a study of the individual role of the main products that are expected to form part of the recycled flue gas (CO, H2, H2O, and CO2) on soot and gas products formed during the thermal decomposition of ethylene-additive gas mixtures in the 975–1475 K temperature range is reported. Experimental results obtained in a quartz flow reactor are examined with the main objective of assessing the effectiveness of each gas additive in suppressing or boosting soot formation. Additionally, experimental data have been interpreted in terms of a literature detailed gas-phase kinetic model to analyze the evolution of gas products and get a better understanding of the gas-phase processes involving the thermal decomposition of the ethylene-additive gas mixtures, although soot formation reactions are not included in such mechanism.
A new determination of the ground state interatomic potential for He2

A simple accurate potential of the HFD-B form, which appears to be the best characterization of the He-He interaction constructed to date, is presented. It has been fitted to low temperature second virial coefficient data and recent accurate room temperature viscosity data, while at the same time pinning the repulsive wall to the value calculated by Ceperley and Partridge at 1 Bohr. It possesses a well depth of 10·948 K, considerably deeper than many of the recent empirical or ab initio potentials. It reproduces, within experimental error, such dilute gas properties as second virial coefficients, viscosities and thermal conductivities over a wide temperature range. It also predicts, within experimental error, such microscopic properties as differential cross sections, high energy integral cross sections and backward glory oscillations in the integral cross sections. Finally, it accounts for nuclear magnetic relaxation in 3He and supports a weakly bound state in the 4He interaction.
Effect of cloudy agents on the stability and opacity of cloudy emulsions for soft drinks

Summary Droplets with different sizes scatter light at different wavelengths. A droplet size index (R) was developed for predicting emulsion stability and absorbance of light at 660 nm was used to evaluate the opacity of the system. Various cloudy agents were tested on both stability and cloudiness of emulsions. The presence of emulsifiers and gums affected both the stability and opacity. Best conditions for high stability and opacity were found using combinations of ester gums and emulsifiers.
Chitosan microspheres: modification of polymeric chem-physical properties of spray-dried microspheres to control the release of antibiotic drug

Antibiotic drug releasing from chitosan and acylchitosan microspheres was studied. The acylchitosan microspheres were prepared by modifying the microencapsulation process from spray-drying to spray in-liquid coagulating process for the improvement of chem-physical properties of polymer in controlling the release of antibiotic drug. A higher yield of microspheres was recovered by this improved process. Crystallinity, swelling ability, and the morphology of various microspheres were investigated by X-ray, water adsorption, and scanning electron microscopy studies. Results show that by modifying the microencapsulation process from spray-drying to spray in-liquid coagulating process, the chemical properties of the microsphere were varied from a hydrophilic chitosan microsphere to a hydrophobic acylchitosan microsphere, while the physical structure of the microsphere was varied from a porous chitosan microsphere to a dense acylchitosan microsphere. For the reasons, drug release rate of acylchitosan microspheres prepared by the novel spray microencapsulation method were apparently depressed, and the long-acting release of antibiotic drug was possible to be achieved. © 1999 John Wiley & Sons, Inc. J Appl Polym Sci 71: 747–759, 1999
Ion and electron dynamics in the sheath of radio‐frequency glow discharges

The distribution of ion energies and the temporal modulation of ion and electron currents were measured at the cathode of an asymmetric, capacitively coupled rf discharge system operated at 13.56 MHz. The ion energy distributions (IEDs) were found to exhibit pronounced features, namely a characteristic series of peaks and double peaks, their position and intensity depending strongly on process parameters such as self‐bias voltage and pressure. Those structured IEDs have been observed for a variety of gases including argon, oxygen, hydrogen, and benzene. The IED features are explained by the rf modulation of the sheath potential in combination with the creation of thermal ions by charge‐exchange processes in the sheath. A model for the ion transport through collisional rf sheaths is presented which satisfactorily explains the observed IEDs. It will be shown that the observed features are an inherent property of capacitively coupled rf discharges. By analyzing these structures detailed information about the.
Pbca-Type In2O3: The High-Pressure Post-Corundum phase at Room Temperature.

High-pressure powder X-ray diffraction and Raman scattering measurements in cubic bixbyite-type indium oxide (c-In2O3) have been performed at room temperature. On increasing pressure c-In2O3 undergoes a transition to the Rh2O3–II structure but on decreasing pressure Rh2O3–II-type In2O3 undergoes a transition to a previously unknown phase with Pbca space group which is isostructural to Rh2O3–III. On further decrease of pressure, we observed a phase transition to the metastable corundum-type In2O3 near room conditions. Recompression of the metastable corundum-type In2O3 at room temperature leads to a transition to the Rh2O3–III phase, thus showing that the Rh2O3–III phase is the post-corundum phase at room temperature. Our results are supported by theoretical ab initio calculations. Furthermore, they show that the Rh2O3–III phase could be present in other sesquioxides, thus prompting to a revision of the pressure–temperature phase diagrams of sesquioxides
Intermittent Microwave-convective Air Drying of Oregano

Effectiveness of intermittent microwave-convective air drying (IMWC) was investigated and compared to continuous microwave-convective air drying (CMWC) and convective air drying for oregano. Both CMWC and IMWC increased the drying rate of oregano compared to convective drying. The CMWC and IMWC were 12.7-14.0 and 4.7-11.2 times more energy efficient in drying than convective drying, respectively. The highest essential oil contents were obtained from convective drying at 40 °C and 45 °C. However, these treatments had the longest drying time and the highest energy consumption. The CMWC yielded the lowest essential oil content and resulted in an extreme change in the essential oil composition. The IMWC, except with the pulse ratio of 3.0, resulted in similar essential oil content compared to convective drying at 50 °C and shade drying. No identical result was found among the prevailing compounds of essential oil of oregano obtained from shade drying, convective drying and IMWC. Both CMWC and IMWC did not yield acceptable results of product color. However, in terms of essential oil content and quality, the IMWC at 25 °C room temperature with the pulse ratio of 5.0 was judged as the most suitable drying method for oregano due to its rational drying time and energy consumption compared to CMWC drying, convective air dying, and shade drying.
The Impact of a Revenue-Neutral Carbon Tax on GDP Dynamics: The Case of British Columbia

We study the impact over time of revenue-neutral-designed carbon taxes on GDP in the Canadian province of British Columbia (B.C.). The tax is broad-based, and all rate hikes and their timings were pre-announced. Our time series approach accounts for these pre-announcement effects, as well as for the possible saliency of the tax. Estimated impulse response functions and statistical comparisons of GDP dynamics in the presence and (counterfactual) absence of carbon taxes lead to the same result. Overall, revenue-neutral carbon taxation has no significant negative impacts on GDP. Our setup also allows us to examine the extent of the carbon tax pass-through into energy prices. We find that pass-through is complete. We conclude that implementing revenue-neutral carbon taxation contributes to lowering harmful greenhouse gases into the atmosphere without hurting the economy.
Corrigendum to "Aerosol indirect effects from shipping emissions: sensitivity studies with the global aerosol-climate model ECHAM-HAM" published in Atmos. Chem. Phys., 12, 5985–6007, 2012

Abstract. An error in the calculation of the emitted number of primary sulfate particles for a given mass of emitted elementary sulfur has recently been identified in HAM, i.e. the aerosol module utilised in the ECHAM-HAM aerosol climate model. Correcting for this error substantially alters the estimates of top-of-atmosphere radiative forcing due to aerosol indirect effects from global shipping emissions (year 2000) as presented in Peters et al. (2012). Here, we shortly present these new results.
Identification of enantiomorphously related space groups by electron diffraction

A simple procedure is presented for the identification of enantiomorphous space groups by electron diffraction. This is based on the ability to determine the sense of an asymmetry in a projection, which is a property of N-beam dynamic diffraction. The steps in this procedure follow those of the X-ray procedure which depends upon anomalous dispersion instead of dynamic scattering. To illustrate and test the electron-diffraction procedure, a space-group determination was carried out on a sample of dextrorotatory α-quartz: space group P3221 was found, in agreement with the findings of de Vries [Nature, Lond. (1958), 181, 1193].
Kinetic theory of fibrillogenesis of amyloid β-protein

Prior quasielastic light scattering (QLS) studies of fibrillogenesis of synthetic amyloid β-protein (Aβ)-(1–40) at low pH have suggested a kinetic model in which: (i) fibrillogenesis requires a nucleation step; (ii) nuclei are produced by Aβ micelles in addition to seeds initially present; and (iii) fibril elongation occurs by irreversible binding of Aβ monomers to the fibril ends. Here we present the full mathematical formulation of this model. We describe the temporal evolution of the concentrations of Aβ monomers and micelles as well as the concentration and size distribution of fibrils. This formulation enables deduction of the fundamental parameters of the model—e.g., the nucleation and elongation rate constants kn and ke—from the time dependency of the apparent diffusion coefficient measured by QLS. The theory accurately represents the experimental observations for Aβ concentrations both below and above c*, the critical concentration for Aβ micelle formation. We suggest that the method of QLS in combination with this theory can serve as a powerful tool for understanding the molecular factors that control Aβ plaque formation.
Microporous Metal–Organic Frameworks with High Gas Sorption and Separation Capacity

The design, synthesis, and structural characterization of two microporous metal–organic framework structures, [M(bdc)(ted)0.5]·2 DMF·0.2 H2O (M = Zn (1), Cu (2); H2bdc = 1,4‐benzenedicarboxylic acid; ted = triethylenediamine; DMF: N,N‐dimethylformamide) is reported. The pore characteristics and gas sorption properties of these compounds are investigated at cryogenic temperatures, room temperature, and higher temperatures by experimentally measuring argon, hydrogen, and selected hydrocarbon adsorption/desorption isotherms. These studies show that both compounds are highly porous with a pore volume of 0.65 (1) and 0.52 cm3 g– 1 (2). The amount of the hydrogen uptake, 2.1 wt % (1) and 1.8 wt % (2) at 77 K (1 atm; 1 atm = 101 325 Pa), places them among the group of metal–organic frameworks (MOFs) having the highest H2 sorption capacity. [Zn(bdc)(ted)0.5]·2 DMF·0.2 H2O adsorbs a very large amount of hydrocarbons, including methanol, ethanol, dimethylether (DME), n‐hexane, cyclohexane, and benzene, giving the highest sorption values among all metal–organic based porous materials reported to date. In addition, these materials hold great promise for gas separation.
Levoglucosan enhancement in ambient aerosol during springtime transport events of biomass burning smoke to Southeast China

An intensive field experiment was conducted at an urban and a rural site in Hong Kong to identify the influence of biomass burning emissions transported from distinct regions on ambient aerosol in coastal southeast China. Watersoluble ionic and carbonaceous species, specifically the biomass burning tracer levoglucosan, were analysed. Elevated levoglucosan concentrations with maxima of 91.5 and 133.7 ng m-3 and overall average concentrations of 30 and 36 ng m-3 were observed at the rural and urban sites, respectively. By combining the analysed meteorological data, backward trajectories, fire counts and Aerosol Index from the Earth Probe satellite, southwest China and the northern Philippines, together with the southeast China coast, were identified for the first time as source regions of the transported biomass burning particles at the surface level in rural Hong Kong. Occasional levoglucosan enhancements observed at urban Hong Kong were attributed to local incense and joss paper burning during the Ching-Ming festival period. The contributions of transported biomass burning emissions, especially from the northern Philippines, were estimated to account for 7.5% and 2.9% of OC and PM2.5, respectively.
Differential Responses of Barley Landraces and Improved Barley Cultivars to Nitrogen-Phosphorus Fertilizer

ABSTRACT Barley is traditionally grown in the Mediterranean region as a dryland crop, invariably under drought-stressed conditions and often without inputs such as fertilizer. Following research that demonstrated the benefits of fertilization, even under less-than-favourable rainfall condition, fertilizer use on cereals has increased dramatically in the past few decades in countries of West Asia-North Africa. With developments in breeding new barley cultivars for higher yield, combined with disease resistance and environmental adaptability, it is crucial to assess the extent to which such cultivars respond to fertilizer inputs as this may affect aspects of a breeding strategy, particularly the choice of germplasm for adaptation in any particular environment. Thus, we assessed the yield potential of 30 barley cultivars with a range of germplasm types, including new cultivars and landraces, in a greenhouse in two soil types with and without adequate nitrogen and phosphorus fertilizer, i.e., low and high fertility. By comparison with the unfertilized low fertility soils, the fertilizer treatment increased yield parameters by about 10-fold. However, the rankings of some cultivars changed markedly with fertilization; some increased, others showed poor responses and decreased relatively, and two performed well with and without fertilizer. Based on the differential responses at the initial screening stage in the greenhouse, it is possible to identify lines or cultivars that are highly responsive to fertilizers and to incorporate such germplasm for further development to produce high-yielding cultivars for commercial adoption by farmers.
Water adsorption on a NaCl (001) surface: A density functional theory study

Water adsorption on a NaCl (001) surface has been studied using density functional theory (DFT) with a generalized gradient approximation (GGA). Water monomer is more likely to locate near the top site with its O atom adjacent to Na+ and its H atoms attracted by the nearest Cl-. For the most stable configuration, the dipole plane of the water monomer tilts downward to the surface. The adsorption energy ranges from similar to 0.2 to 0.4 eV/molecule for most typical sites. In the case of small water cluster adsorption (dimers and tetramers), the hydrogen bond and the water-substrate interaction come into play. We found that the hydrogen bond plays an important role in determining water adsorption configuration besides the mechanical and chemical constraints of the substrate. A systematic study of the water overlayer adsorption at higher coverages ranging from 1 monolayer (ML), 1.5 ML, and 1.75 ML to 2 ML on NaCl (001) was also conducted, where we found hydrogen bond patterns with alternating square and pentagonal or hexagonal rings dominate at coverages >= 1 ML. The new structural characteristics are due to the compromise of maximizing hydrogen bonding between water molecules and the water-NaCl interaction. The water-substrate interaction is gradually reduced and water-water interaction is increased as the coverage increases. Our results of the energetics and structures have been compared with available experiments.
The Ecological Context of Substance Abuse Treatment Outcomes? Implications for NIMBY Disputes and Client Placement Decisions

Examines the effects of location-the physical, social, and economic attributes of neighborhoods where drug treatment clients live and receive treatment-on program retention and finds that clients' residential environments are significantly worse than those of the non-client household population. A policy that matched all clients with the most appropriate neighborhood could increase the L. A. county rate of retention by up to 30 percent.
Composition of the essential oils of four endemic Sideritis species from Turkey

Sideritis phlomoides Boiss. & Bal. , S. vulcanica Hub. -Mor. , S. vuralii Duman & Baser and S. caesarea Duman, Aytac¸ & Baser are endemic species in Turkey. Water-distilled essential oils from the flowering spike of these plants were analysed by GC-MS. b-Pinene (35%), 1,8-cineole (15%) and a-pinene (15%) were the main components in the oil of S. vuralii, while b-caryophyllene (8%) and caryophyllene oxide (7%) were the major constituents in the oil of S. caesarea. The oils from S. phlomoides and S. vulcanica were found to contain b-caryophyllene (31% and 10%) as major constituents. a-Bisabolol (16%) was also found as a major component in the oil of Sideritis phlomoides. Copyright # 1999 John Wiley & Sons, Ltd.