Miracle-dz/UniFAR-FTUs huggingface dataset:
On the contributions of the internal modes of molecules to the Debye–Waller factors

A method is described which allows one to estimate the contributions of the internal modes of a molecule to the Debye–Waller factors of the individual atoms. The contributions obtained are the average of the isotropic mean-square amplitudes over all atoms in the molecule having the same mass. For evaluating the contributions one needs to know only the frequencies of the internal modes of the molecule, as determined from infrared and Raman data, but not the force constants. Furthermore, a rough formula is derived which allows one to estimate the contributions of the internal modes to the vibrations of a given atom only from the number of the atoms in the molecule and from the mass of the respective atom. Numerical results are presented for the structures of benzene, naphthalene, and anthracene.
AZIMUTHAL DIFFERENTIAL SPUTTER YIELDS OF MOLYBDENUM BY LOW ENERGY Xe + BOMBARDMENT

We present the development of a sputtering diagnostic based on a quartz crystal microbalance (QCM). The QCM system allows angularly resolved (differential) sputter yield measurements as a function of both polar angle and azimuthal angle. We discuss development of the QCM diagnostic and present sputtering data for molybdenum by xenon ions in the energy range 250-750 eV for bombardment at 0o, 30o, and 45o angles of incidence. Total sputter yields, found from integrating the differential sputtering profiles, are found to be in reasonable agreement with those in the literature. We fit the differential sputtering profiles with polynomials and theoretical expressions. For the energy range studied, we find under-cosine profiles for normally incident ions, and profiles dominated by forward scattering for the non-normally (obliquely) incident ions. Nomenclature y = differential sputtering yield (atoms/ion/steradian) Py = polynomial fit to differential sputtering yield (atoms/ion/steradian) Zy = theoretical fit to differential sputtering yield (atoms/ion/steradian) Y = total sputter yield (atoms/ion) YP = total sputter yield based on polynomial fit (atoms/ion) YZ = total sputter yield based on theoretical fit (atoms/ion) α = polar angle measured from surface normal β = ion incidence angle measured from surface normal φ = azimuthal angle in target plane measured from forward scattering direction
Bending of poly(vinyl alcohol)-poly(sodium acrylate) composite hydrogel in electric fields

Bending of poly(vinyl alcohol) hydrogel mixed with poly(sodium acrylate) chains, PVA–PAA gel, under the influence of dc electric fields was studied. The PVA–PAA gel was prepared by repeatedly freezing and thawing a mixture of PVA and polyacrylic acid aqueous solutions. The PVA–PAA gel was a hydrogel with the PAA chains, which were entangled with the PVA polymer network and were fixed in the gel. The PVA–PAA gel bent toward the negative electrode in electrolyte solutions under dc electric fields as did the polyelectrolyte gel with negatively charged polyions. The PVA gel, free of PAA, was insensitive to dc electric fields. The deflection of the bending and the bending speed were influenced by the filed intensity, the concentration of the polyion in the gel, and the thickness of the gel. The bending of the PVA–PAA gel was qualitatively explained by a bending theory of polyelectrolyte gel, based upon the change of the osmotic pressure due to the ion concentration difference between the inside and the outside of the gel.
Catalytic Properties of Pure and K+-Doped CuO/MgO System Towards 2-Propanol Conversion

CuO/MgO system having different compositions was pre- pared by impregnation method followed by calcination at 400-900 °C. The effect of CuO content, calcination temperature and doping with small amounts of K + species (1-3 mol %) on physicochemical, surface and catalytic properties of the system were investigated using XRD, adsorption of N2 at -196 °C, and conversion of isopropyl alcohol at 150-400 °C using a flow technique. The results revealed that the solids having the formulae 0.2 and 0.3 CuO/MgO calcined at 400 °C con- sisted of nanosized MgO and CuO as major phases together with Cu2O as minor phase. The BET-surface areas of different adsorbents are decreased by increasing CuO content, calcination temperature and K + - doping. MgO-support material showed very small catalytic activity in 2-propanol conversion. The investigated system behaved as selective catalyst for dehydrogenation of 2-propanol with selectivity > 80%. The catalytic activity increased by increasing CuO content and decreased by increasing the calcination temperature within 400-900 °C. K + - dop-
High Performance Fibres from ‘Dog Bone’ Carbon Nanotubes

The direct spinning of carbon nanotubes yields fibres with distinctly encouraging mechanical properties. While the best strength (2.2 N/tex) and stiffness (160 N/tex) promise competition for established carbon fibres, the maximum energy absorbed at fracture (46 J/g) is somewhat higher. The fibres consist of very long double-walled nanotubes of surprisingly large diameter (in the 5-10 nm range), which collapse to give a dog-bone cross section.
An efficient and accurate representation of complex oceanic and biospheric models of anthropogenic carbon uptake

Establishing the link between atmospheric CO 2 concentration and anthropogenic carbon emissions requires the development of complex carbon cycle models of the primary sinks, the ocean and terrestrial biosphere. Once such models have been developed, the potential exists to use pulse response functions to characterize their behaviour. However, the application of response functions based on a pulse increase in atmospheric CO 2 to characterize oceanic uptake, the conventional technique, does not yield a very accurate result due to nonlinearities in the aquatic carbon chemistry. Here, we propose the use of an ocean mixed-layer pulse response function that characterizes the surface to deep ocean mixing in combination with a separate equation describing air-sea exchange. The use of a mixed-layer pulse response function avoids the problem arising from the nonlinearities of the carbon chemistry and gives therefore more accurate results. The response function is also valid for tracers other than carbon. We found that tracer uptake of the HILDA and Box-Diffusion model can be represented exactly by the new method. For the Princeton 3-D model, we find that the agreement between the complete model and its pulse substitute is better than 4% for the cumulative uptake of anthropogenic carbon for the period 1765–2300 applying the IPCC stabilization scenarios S450 and S750 and better than 2% for the simulated inventory and surface concentration of bomb-produced radiocarbon. By contrast, the use of atmospheric response functions gives deviations up to 73% for the cumulative CO 2 uptake as calculated with the Princeton 3-D model. We introduce the use of a decay response function for calculating the potential carbon storage on land as a substitute for terrestrial biosphere models that describe the overturning of assimilated carbon. This, in combination with an equation describing the net primary productivity permits us to exactly characterize simple biosphere models. As the time scales of biospheric overturning are one key aspect to determine the amount of anthropogenic carbon which might be sequestered by the biosphere, we suggest that decay response functions should be used as a simple and standardized measure to compare different models and to improve understanding of their behaviour. We provide analytical formulations for mixed-layer and terrestrial biosphere decay pulse response functions which permit us to easily build a substitute for the ‘Bern’ carbon cycle model (HILDA). Furthermore, mixed-layer response functions for the Box-Diffusion, a 2-D model, and the Princeton 3-D model are given. DOI: 10.1034/j.1600-0889.1996. t01-2-00006.x
Rapid, Selective, and Sensitive Analysis of Triterpenic Acids in Hippophae rhamnoides L. Using HPLC with Pre-Column Fluorescent Derivatization and Identification with Post-Column APCI-MS

Hippophae rhamnoides L. , a fruit which is rich in natural chemical ingredients, has become an important raw material of health food, medicine, and cosmetics. In the present work, a method using 2-(5-benzoacridine)ethyl-p-toluenesulfonate as pre-column derivatization reagent with high sensitivity, selectivity, and short separation time was developed to analyze triterpenic acids (TTAs) in H. rhamnoides L. by HPLC with fluorescence detection and simultaneously confirmed by post-column atmospheric pressure chemical ionization-mass spectrometry. The method was validated by linearity, limits of detection (LODs) and lower limits of quantification (LLOQs), precision, and accuracy. Good linear correlations were observed for all TTAs with correlation coefficients greater than 0.9996. LODs and LLOQs were in the range of 1.71–2.14 and 7.45–8.23 ng mL−1, respectively. The method was successfully employed to analyze TTAs in H. rhamnoides L. from various origins in the Qinghai–Tibetan plateau with trace amount of samples within 15 min. A systemic mapping of the TTAs in H. rhamnoides L. of different origins was established. The results indicated that H. rhamnoides L. is rich in TTAs, especially in oleanolic and ursolic acids, and the content of TTAs varies across origins. This work will support the research on pharmaceutical applications of H. rhamnoides L. and provide information for quality control.
Physicochemical Characterization of Organic Matter in Bayer Liquor

Organic matter in Bayer liquor from an alumina production facility in Australia was characterized in terms of its molecular weight distribution and molecular structure using a suite of complementary chromatographic, spectroscopic, and thermal and chemical degradation methods. The organic matter was characterized using high-performance size-exclusion chromatography with UV–vis detection (HPSEC–UV), Fourier transform infrared (FTIR) spectroscopy, and solid-state 13C nuclear magnetic resonance (13C NMR) spectroscopy. These techniques provided information on the apparent molecular weight distribution of the organic matter contained in the Bayer liquor, its alkyl/aromatic characteristics, and the presence of specific functional groups. The techniques of microscale sealed vessel (MSSV) pyrolysis–gas chromatography–mass spectrometry (GC–MS), flash pyrolysis–GC–MS, and online tetramethylammonium hydroxide (TMAH) thermochemolysis–GC–MS provided detailed information at a molecular level. Information on individual l.
Synthesis and Photocatalytic Enhancement with Graphene of TiO2 Nanotubes

Using a hydrothermal method, we successfully synthesized TiO2 nanotubes (TNTs), and investigated the influence of annealing temperature on its morphology and phase composition with X-ray diffraction and field emission scanning electron microscope. The performance illustrated that a proper annealing temperature which can form anatase phase and the optimum tubular structure was 400°C. Finally, we tested the photocatalytic activities of TNTs, with (5wt.%) and without graphene, by photodegradating methyl orange (MO) aqueous solution under UV irradiation, and the result indicated that graphene can enhance the photocatalytic activity of TNTs.
The formation of optimal portfolio - the evidence of Malaysia shariah compliant securities / Nor Hazila Ismail and Yuslizawati Mohd Yusof

This study is conducted to identify the optimal formation of portfolio based on the selected shariah compliant stocks. Portfolio investment is a combination of many securities or asset where an investor needs to consider many things in selecting the best combination of asset to be included into the portfolio. This study attempt to identify which stocks should be included in the portfolio in order to reduce the effect of measurement error on optimal portfolio allocations as well as to calculate the percentage that investors should invest in each security to ensure the investor able to optimize their returns. The method applied here is based on Simple Sharpe Portfolio Optimization. The study covered the period of 1997 to 2009 in order to see the different formation of portfolio before the 1997 crisis and 2007 crisis.
The use of hydrophobic spacers in the development of new temperature‐ and pH‐sensitive polymers

The preparation and characterization of two series of methacrylic acid derivative polymers is described. One series contains aliphatic spacers with one to ten methylene units, while the other series includes an aromatic ring with changes in the position of the acid, as spacer. Both series of polymers were obtained as methoxy-ester protected acid polymers and as polymers containing free acid groups in different amounts. pH-sensitive gels and temperature-sensitive N-isopropylacrylamide (NIPAAm) copolymers were prepared by using some of the monomeric structures described. The pH of the swelling transition of the gels changed from 3.5 up to 9.0 as a function of the spacer length and type. The lower critical solution temperature (LCST) of NIPAAm copolymers in water was lowered from 33.6°C to 6°C as a function of the co-monomer content and type. The observed changes in the pH of the swelling transition of gels and in the LCST of NIPAAm copolymers can only be explained if hydrophobic-hydrophobic and hydrogen-bonding interactions are considered in connection with the specific chemical structure of the monomers used.
Synthesis of SnO2 Hierarchical Structures Assembled from Nanosheets and Their Lithium Storage Properties

In this work, we have developed a facile hydrothermal method to synthesize various 3D hierarchical structures assembled from 2D SnO2 nanosheets. The samples were thoroughly characterized by FESEM/TEM/XRD/BET techniques. Through in-depth investigation of experimental conditions, it is discovered that the oxidation process is crucial for the formation of the nanosheet structure. The electrochemical properties of the sample were subsequently studied by cyclic voltammetry and charge–discharge cycling. When compared to SnO2 nanoparticles from a commercial source, the result shows that the as-prepared hierarchical SnO2 nanostructure exhibits much better lithium storage properties with higher reversible capacities and improved cyclic capacity retention for extended cycling.
Drift and clustering of daughter negative ions of H2O in parent gas

The mobility of daughter negative ions of H2O in parent gas has been measured with a pulsed Townsend technique over the density-reduced field strength, E/N, range 9–100 Td and a pressure range 2–16 Torr. It has been found that the mobility of the anions is dependent on the gas pressure. Using a transport theory considering the influence of the permanent dipole field of H2O, we have found that the pressure-dependent mobilities can be associated with a series of cluster ions of the type OH−(H2O)n (n = 1–3), with the mass of the cluster species increasing with the total gas pressure. Also, the mobility of H− and OH− could be estimated. Using a Townsend avalanche simulator we have been able to explain the measured ionic currents in terms of an ion–molecule reaction scheme with a single set of swarm and reaction coefficients for each value of the density-reduced field strength, E/N, at several pressures. Regarding the positive ions, the only drifting ion is H3O+, the mobility of which could be estimated. The rate constants relative to the formation of the OH−(H2O)n (n = 1–3) species were also derived from this study.
Viscosity model for aluminosilicate melt

The structurally based viscosity model proposed in our previous study is extended to include more components, e.g. SiO2, Al2O3, FeO, MnO, MgO, CaO, Na2O and K2O. A simple method is proposed to calculate the numbers of different types of oxygen ions classified by the different cations they bonded with, which is used to characterize the influence of composition on viscosity. When dealing with the aluminosilicate melts containing several basic oxides, the priority order is established for different cations for charge compensating Al3+ ions, according to the coulombic force between cation and oxygen anion. It is indicated that basic oxides have two paradox influences on viscosity: basic oxide with a higher basicity decreases viscosity more greatly by forming weaker non-bridging oxygen bond; while it increases viscosity more greatly by forming stronger bridging oxygen bond in tetrahedron after charge compensating Al3+ ion. The present model can extrapolate its application range to the system without SiO2. Furthermore, it could also give a satisfy interpretation to the abnormal phenomenon that viscosity increases when adding K2O to CaO-Al2O3-SiO2 melt within a certain composition range.
Consistent modifications of SINDO1: II. Applications to first‐ and second‐row elements

A statistical evaluation of ground state properties for first‐row and second‐row elements is presented. The present version MSINDO is compared with the previous version SINDO1 and other standard semiempirical methods. Significant improvements are achieved for heats of formation, bond lengths, bond angles, and ionization energies by MSINDO, which is now again competitive with other semiempirical methods. An extrapolation to bulk properties is given for ionic clusters of NaCl and MgO to demonstrate the transferability of the parameterization to large systems. Improvements for the electronic structure of compounds containing second‐row elements are demonstrated with the MO diagram of an NaCl cluster with an F‐center defect. ©1999 John Wiley & Sons, Inc. J Comput Chem 20: 572–578, 1999
Dimensional crossover in the coalescence dynamics of viscous drops confined in between two plates

Coalescence of liquid drops is a daily phenomenon familiar to everybody and is related to many fields from biology to astronomy and also related to a variety of practical problems in industry. However, the detailed physical understanding of the dynamics has been revealed only recently with the aid of high-speed camera, high-performance computer, and scaling analysis. In this study, coalescence of a viscous drop to a bath of the same liquid is studied in a confined space. This is because dealing with a small amount of liquid drops becomes increasingly important (e.g., in industrial and biological applications). Here, the aqueous drop and bath are surrounded by low-viscosity oil and sandwiched by two parallel plates of the cell. We quantify experimentally the width of a neck that bridges the drop and the bath during coalescence. As a result, we find that the neck width increases linearly with time at short times, but the dynamics slows down significantly at longer times. Thanks to simple and original scaling arguments, we clearly show that this transition of the dynamics with time in a single coalescence event is brought about by a crossover from a three-dimensional viscous dynamics for a spherical drop to a quasi two-dimensional one for a disk drop. In addition, we report an unusual type of coalescence that is possibly caused by naturally accumulated electric charge in the confined geometry and whose dynamics seems self-similar.
Threshold voltage model for MOSFETs with high-k gate dielectrics

An analytic threshold voltage model, which can account for the short channel effect and the fringing field effect of sub-100 nm high-k gate dielectric MOSFETs, has been developed. The model considers the two-dimensional (2D) effect both in silicon bulk and in gate dielectric layer. The results of the model are consistent with 2D numerical simulation results.
Arbuscular Mycorrhizal Fungi Contribute to Resistance of Upland Rice to Combined Metal Contamination of Soil

ABSTRACT A greenhouse pot experiment was conducted to investigate heavy metal [copper (Cu), zinc (Zn), lead (Pb), and cadmium (Cd)] uptake by two upland rice cultivars, ‘91B3’ and ‘277’, grown in a sterilized field soil contaminated by a mixture of Cu, Zn, Pb, and Cd. Rice plants were inoculated with each of three arbuscular mycorrhizal fungi (AMF), Glomus versiforme (GV), Glomus mosseae (GM), and Glomus diaphanum (GD), or remained noninoculated (NM). Both rice cultivars could be colonized by the three AMF used in this experiment. The percentage of mycorrhizal colonization by the three AMFs on the two rice cultivars ranged from 30% to 70%. Mycorrhizal colonization of both upland rice cultivars had a large influence on plant growth by increasing the shoot and root biomass compared with non-inoculated (NM) plants. The results indicate that mycorrhiza exert some protective effects against the combined toxicity of Cu, Zn, Pb, and Cd in the contaminated soil. This conclusion is supported by the partitioning of heavy metals (HMs) in the two cultivars. In the two cultivars, colonization by AMF reduced the translocation of HMs from root to shoot (except that the colonization of AMF increased the Cu translocation of HMs in cultivar ‘277’). Immobilization of the HMs in roots can alleviate the potential toxicity to shoots induced by the mixture of Cu, Zn, Pb, and Cd. The two rice cultivars showed significant differences in uptake of Cu, Zn, Pb, and Cd when uninoculated. GM inoculation gave the most protective effects on the two cultivars under the combined soil contamination.
Fluid flow through woven screens

A packed bed model has been adopted to develop a general correlation applicable to the flow of Newtonian fluids through all types of woven metal screens. Both of the main theoretical approaches to studying pressure drop in packed systems have been used by visualizing the screen as a collection of submerged objects with surface area to unit volume ratio a for laminar flow, and as a bundle of tubes of diameter D for turbulent flow. In the usual manner viscous and inertial energy losses are added to give an expression for the total pressure loss. Rearrangement of the general equation to the form of a friction factor yields a unique definition of the Reynolds number for screens NRe = ρu/μa2D. Procedures are described for collection of pressure drop-velocity data for the flow of nitrogen and helium through plain square, full twill, fourdrinier, plain dutch, and twilled dutch weaves. The data are used to derive a viscous resistance coefficient α = 8.61 and an inertial resistance coefficient β = 0.52. The validity of the correlation equation is tested by using additional data from the literature. The correlation successfully predicts pressure drop for a Reynolds number range of 0.1 to 1,000, void fractions from 0.35 to 0.76, screen pore diameters from 5 to 550 μ, mesh sizes from 30 to 2,400 wires/in. , and surface area to unit volume ratios from 1,200 to 29,000 ft. −1.
Effects of Seepage Velocity and Temperature on the Dechlorination of Chlorinated Aliphatic Hydrocarbons

The influence of seepage velocity and groundwater temperature on the dechlorination rates of trichloroethylene (TCE) and tetrachloroethylene (PCE) by zero-valent iron ( Fe0 ) were investigated by running laboratory column tests at seepage velocities ranging from 31 to 1,884 m∕year at temperatures of 10 and 23°C . By increasing the seepage velocity from 31 to 1,884 m∕year at 10°C , there were approximately seven- and nine-fold increases in the normalized dechlorination rate constants ( k¯ SA ) of TCE and PCE, respectively. Similarly, a four-fold increase in the k¯ SA of TCE and PCE was also observed at 23°C when increasing the seepage velocity from 103 to 1,183 m∕year . Raising the groundwater temperature from 10 to 23°C at a given seepage velocity resulted in 2.7 and 1.1 times increases in the TCE k¯ SA and PCE k¯ SA , respectively. With the application of the Arrhenius equation, activation energies of 70.3 kJ∕mol for TCE and 38.6 kJ∕mol for PCE dechlorination were determined, indicating domination of the.