Miracle-dz/UniFAR-FTUs huggingface dataset:
Sampling and Analysis of Rare Gas Isotopes for In Situ Delineation of Buried Transuranic and Tritium Waste

Improved understanding of the type and location of buried waste is needed at several U.S. Department of Energy sites to make remedial decisions and for planning excavation and retrieval activities. Soil-gas sampling for the rare gases helium and xenon can be used to define the locations of tritium and transuranic waste. Soil-gas sampling is a minimally invasive technique, in that direct penetration of the waste is not required and no hazardous material is brought to the surface. Sampling options include shallow hand or jackhammer driven sampling points and deeper Geoprobe{sup R} or cone penetrometer direct-push methods. Short-lived radio-xenon isotopes are continuously produced by spontaneous fission of Pu-240 in wastes. Large volume soil-gas samples provide an extremely sensitive way to measure radioactive xenon in the subsurface and characterize the presence of transuranic waste. The analysis employs a modified Automated Radio-xenon Sampling and Analysis (ARSA) system, developed for Comprehensive Test Ban Treaty verification. Proof-of-principle measurements at a Hanford Site liquid waste disposal facility showed Xe-133 at levels approximately 16,000 times the detection limit and lower levels of Xe-135. Stable xenon isotopes are produced in nuclear fuel during reactor operations and to a lesser extent by spontaneous fission in transuranic waste. The isotopicmore » ratios are determined by rare-gas mass spectrometry and can be used to distinguish reactor xenon from spontaneous fission and natural background. Samples collected outside a Hanford burial ground indicated the burial ground contains irradiated fuel consistent with reactors operated on the Hanford Site. Although considerable information can be extracted from the stable isotope ratios, the method is less sensitive than the radio-xenon measurements due to the presence of background atmospheric stable xenon. He-3, the stable radioactive decay product of H-3, is highly mobile in the subsurface. Anomalous He-3:He-4 isotope ratios have been detected outside a Hanford burial ground at levels that suggest the presence of tritium target material within the disposal caissons. (authors)« less
Effect of Uniaxial Strain on Heat Capacity and Thermal Conductivity of Graphene Nanoribbons Passivated by Hydrogen

First-principle calculation is used to study the influence of uniaxial strain on the heat capacity and thermal conductivity of hydrogen passivated graphene nanoribbons. It is found that, the frequency of lattice vibration modes shifts down with increasing strain, and the thermodynamic properties change correspondingly, which is also temperature dependent. At the temperature lower than 200 K, the influence of strain is negligible, while at the temperature higher than 200 K, more phonon modes will be activated at a larger strain. The heat capacity is increased to some degree, however, the thermal conductivity increases firstly and then decreases with the strain. This can be ascribe to the enhanced Umklapp scattering among phonons and is consistent with the result of vibration entropy.
Highly efficient dye-sensitized solar cell with a ZnO nanosheet-based photoanode

Zinc oxide (ZnO) nanosheets (ZnO-NS) were prepared for the photoanode of a dye-sensitized solar cell (DSSC), first by directly growing layered hydroxide zinc carbonate (LHZC) on an FTO substrate using a chemical bath deposition (CBD) method and then by transforming the LHZC into ZnO through pyrolysis at 300 °C. A light-to-electricity conversion efficiency (η) of 6.06% was achieved for the DSSC with ZnO-NS as its photoanode, under 100 mW cm−2 illumination, and this (η) was found to be much higher than that of the DSSC with ZnO nanoparticles (ZnO-NP) as the photoanode (2.92%). The far superior performance of the DSSC with ZnO-NS is essentially attributed to (i) higher effective electron diffusion coefficient of ZnO-NS (3.59 × 10−3 cm2s−1) than that of ZnO-NP (1.12 × 10−3 cm2s−1), and to (ii) higher dye loading on ZnO-NS (2.66 × 10−7 mol cm−2) than that on ZnO-NP (1.99 × 10−7 mol cm−2); this higher electron diffusion coefficient and dye-loading are attributed to the specific morphology of the ZnO-NS. A further improvement in the efficiency of the DSSC with ZnO-NS could be achieved through the electrophoretic deposition (EPD) of a very thin layer (3 μm) of titanium dioxide nanoparticles (TiO2-NPs of average size 14 nm) onto the ZnO-NS layer (12 μm). Notwithstanding a decrease in the effective electron diffusion coefficient (3.07 × 10−3 cm2s−1) in the TiO2-NP/ZnO-NS film, with reference to that in the ZnO-NS film (3.59 × 10−3 cm2s−1), a far higher cell efficiency was obtained in favor of the cell with TiO2-NP/ZnO-NS (7.07%), compared to that of the cell with bare ZnO-NS (6.06%); this enhancement in the η of the cell with TiO2-NP/ZnO-NS is ascribed to an increased dye-loading in favor of its cell (3.92 × 10−7 mol cm−2), with reference to that in the case of the cell with bare ZnO-NS (2.66 × 10−7 mol cm−2). As against the common ruthenium dyes, such as N3 and N-719, a metal-free dye, coded as D149, was used in this research. The efficiency achieved for the best DSSC in this work is the highest ever reported for a DSSC with ZnO as the main semiconductor material.
Skimmer CID‐ion trap mass spectrometry of phosphotyrosine‐containing peptides

Proteomic analysis is becoming a popular field in science. Analysis of protein modifications is useful in deciphering cellular functions and errors in pathways that can result in disease. There has been increased interest in the phosphotyrosine proteome. Due to the difficulty in finding the location of the tyrosine phosphorylation site in the tyrosine phosphorylated peptide or even to verify that the parent protein is a phosphotyrosyl-protein, new analytical tools are being developed. The phosphotyrosine immonium ion can be produced via skimmer CID for detection via ion trap mass spectrometry and is a useful marker for the indication of the presence of a phosphotyrosine residue. Skimmer CID analysis can also be used to differentiate phosphotyrosine-containing peptides from other phosphorylated peptides. In this study, phosphotyrosine-containing peptides were analyzed by skimmer CID in an ion trap mass spectrometer. The factors affecting the signal abundance of the phosphoty- rosine immonium ion were investigated.
The different nonmolecular polyadamantanoid crystal structures of cadmium benzenethiolate and 4-methylbenzenethiolate. Analogies with microporous aluminosilicate frameworks

Cd(SPh) 2 cristallise dans le systeme orthorhombique, groupe d'espace P2 1 2 1 2 1 et sa structure est affinee jusqu'a R=0,034. Cd(SC 6 H 4 Me-4) 2 cristallise dans le systeme monoclinique, groupe d'espace P2 1 /c avec R=0,065
Organic solvent vapor sensitive methylammonium lead trihalide film formation for efficient hybrid perovskite solar cells

The anisotropic electronic properties of the perovskite crystals originating from their non-cubic crystal structures can potentially give rise to the grain orientation correlated photovoltaic device performance. Here we report that an organic solvent vapor atmosphere introduced during the spin-coating and formation of perovskite films changes the orientation and size of perovskite grains. It was found that slightly larger but much more oriented methylammonium lead trihalide (CH3NH3PbI3) grains could be obtained under 1,2-dichlorobenzene (DCB) and dimethyl sulfoxide (DMSO) vapor atmospheres. The devices with more oriented grains outperformed regular devices with more random grains by a 50 mV larger open circuit voltage as well as a slightly increased fill factor. The device efficiency enhancement can be attributed to the longer charge recombination lifetime resulting from the reduced trap density and oriented grains. This result is important in providing guidelines for comparing the results from various groups because organic solvent vapors are generally present in a sealed glovebox for perovskite solar cell fabrication.
A review of independent action compared to concentration addition as reference models for mixtures of compounds with different molecular target sites

From a theoretical point of view, it has often been argued that the model of independent action (IA) is the most correct reference model to use for predicting the joint effect of mixtures of chemicals with different molecular target sites. The theory of IA, however, relies on a number of assumptions that are rarely fulfilled in practice. It has even been argued that, theoretically, the concentration addition (CA) model could be just as correct. In the present study, we tested the accuracy of both IA and CA in describing binary dose‐response surfaces of chemicals with different molecular targets using statistical software. We compared the two models to determine which best describes data for 158 data sets. The data sets represented 98 different mixtures of, primarily, pesticides and pharmaceuticals tested on one or several of seven test systems containing one of the following: Vibrio fischeri, activated sludge microorganisms, Daphnia magna, Pseudokirchneriella subcapitata, Lemna minor, Tripleurospermum inodorum, or Stellaria media. The analyses showed that approximately 20% of the mixtures were adequately predicted only by IA, 10% were adequately predicted only by CA, and both models could predict the outcome of another 20% of the experiment. Half of the experiments could not be correctly described with either of the two models. When quantifying the maximal difference between modeled synergy or antagonism and the reference model predictions at a 50% effect concentration, neither of the models proved significantly better than the other. Thus, neither model can be selected over the other on the basis of accuracy alone.
Studies on optical properties of polycrystalline SnO2:Sb thin films prepared using SnCl2 precursor

Optical properties of spray deposited antimony (Sb) doped tin oxide (SnO2) thin films, prepared from SnCl2 precursor, have been studied as a function of antimony doping concentration. The doping concentration was varied from 0‐4 wt. % of Sb. All the films were deposited on microscope glass slides at the optimized substrate temperature of 400 °C. The films are polycrystalline in nature with tetragonal crystal structure. The doped films are degenerate and n‐type conducting. The sheet resistance of tin oxide films was found to decrease from 38.22 Ω/□ for undoped films to 2.17 Ω/□ for antimony doped films. The lowest sheet resistance was achieved for 2 wt. % of Sb doping. To the best of our knowledge, this sheet resistance value is the lowest reported so far, for Sb doped films prepared from SnCl2 precursor. The transmittance and reflectance spectra for the as‐deposited films were recorded in the wavelength range of 300 to 2500 nm. The transmittance of the films was observed to increase from 42 % to 55 % (at 800 nm) on initial addition of Sb and then it is decreased for higher level of antimony doping. This paper investigates the variation of optical and electrical properties of the as‐deposited films with Sb doping. (© 2003 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Surface plasmon effect in nanocrystalline copper/DLC composite films by an electrodeposition technique

Composite films of nanocrystalline copper embedded in diamond-like carbon (DLC) matrix were deposited on SnO2-coated glass substrates by using an electrochemical technique. Particle size and metal volume fraction were tailored by varying the amount of copper containing salt (copper acetate) in the electrolyte. Red-shift of the surface plasmon resonance peak in the optical absorbance spectra of the films was observed with the reduction in size and increase in volume fraction of metal particles. Surface plasmon peak was not observed in the absorption spectra below a critical particle size and metal concentration of the nanoncomposite films. Mie scattering theory was found to describe the experimental spectra better than the Maxwell–Garnett (M–G) effective medium theory.
Quadriceps oxygenation changes during walking and running on a treadmill

Vastus lateralis muscle oxygenation was investigated on volunteers as well as muscular dystrophy patients during a walking test, and on volunteers during a free running by a continuous wave near infrared instrument. The data were analyzed using an oxygenation index independent on pathlength changes. Walking did not significantly affect the oxygenation of volunteers and patients. A relative deoxygenation was found only during free running indicating an unbalance between oxygen supply and tissue oxygen extraction. Preliminary measurements of exercising muscle oxygen saturation were performed by a 110 MHz frequency-domain, multisource instrument.
Synthesis and Characterization of Linear Trinuclear Pd, Co, and Pd/Co Pyrazolate Complexes

A family of dinuclear and linear trinuclear Co/Pd pyrazolate compounds, namely, Bu(4)N](2)Co(2)(mu-4-Cl-3,5-Me(2)-pz)(2)Cl(4)] (1), Bu(4)N](2)Co(2)(mu-4-Br-3,5-Me(2)-pz)(2)Br(4)] (2), Bu(4)N](2)Co(2)(4-I-3,5-Me(2)-pz)(2)Cl(4)] (3), Et(4)N](2)Pd(2)Co(4-Br-3,5-Me(2)-pz)(4)Cl(4)] (4), Et(3)NH](4)PdCo(2)(4-Br-3,5-Me(2)-pz)(4)Cl(4)]NO(3)](2) (5), Et(3)NH](2)-Pd Co(2)(3-Me-5-Ph-pz)(4)Cl(4)] (6), Et(3)NH](2)Pd(3)(4-Br-3,5-Me(2)-pz)(4)Cl(4)] (7), and Co(3)(3,5-Me(2)-pz)(4)(3,5-Me(2)-pzH)(2)(CH(3)CO(2))(2)] (8) was synthesized. The single-phase nature of the solids was established by single-crystal X-ray diffraction, thermal analysis, and spectroscopic techniques. Moreover, the magnetic behavior is studied and a magnetostructural comparison to the corresponding carboxylate analogues is made.
THIN‐LAYER DRYING BEHAVIORS OF OLIVE LEAVES (OLEA EUROPAEA L.)

Recently, interest in olive leaves has increased because of their high phenolic contents. Although the critical process in olive leaf treatment is drying, the drying behavior of olive leaves has not been known yet in the literature. In this study, olive leaves were dried in a tray drier at the temperature range of 50–70C and velocity range of 0.5–1.5 m/s. Eleven different semitheoretical thin-layer drying curve models were used to characterize the drying behavior of olive leaves. Effects of drying air temperature and velocity on model coefficients were determined by multiple regression analysis. The correlation coefficient (r), the reduced chi square (χ2) and the root mean square error (RMSE) were taken as the statistical criteria parameters for model comparisons. It was found that the modified Henderson and Pabis model represented drying characteristics best with r = 0.9955. Effective diffusivity was computed by taking account of temperature and air velocity. The temperature- and velocity–temperature-dependent activation energies were 60.97 ± 3.21 and 75.98 kJ/mol, respectively. It was concluded that olive leaves could be dried successfully by thin-layer drying procedure, and the drying rate was influenced mainly by drying air temperature. PRACTICAL APPLICATIONS Olive trees are important plants covering ∼8 million hectares in the whole world. Recent studies have shown that olive leaves have higher amounts of phenolic contents such as oleuropein and hydroxytyrosol. Oleuropein is especially a very valuable component in food, medicines and in the drug industry. Although the importance of olive leaves has been discussed in several scientific studies, there have been few studies for using olive leaves industrially. Because the main process in olive leaf treatment is drying, modeling and determining the drying behavior is an important step for designing and optimizing the olive leaf treatment. Unfortunately, there has been no study ever carried out explaining the drying behavior of olive leaves in open literature to the best of the authors' knowledge.
Magnetic properties of 3-(4-R-phenyl)-1,5-diphenyl-6-oxo- and -thioxoverdazyl radical crystals (R = OCH3, CH3, CN, and NO2)

Magnetic susceptibilities of 8 kinds of 3-(4-R-phenyl)-1,5-diphenyl-6-oxo- and -thioxoverdazyl radical crystals (p-MDpOV (R = OCH3), p-MeDpOV (R = CH3), p-CyDpOV (R = CN), p-NDpOV (R = NO2), p-MDpTV (R = OCH3), p-MeDpTV (R = CH3), p-CyDpTV (R = CN), and p-NDpTV (R = NO2)) were measured between 4.2 and 300 K. The susceptibilities of p-MDpOV, p-CyDpOV, and p-MDpTV can be well explained by a one-dimensional (1D) antiferromagnetic (AFM) Heisenberg linear chain model with exchange interaction of 2 J/k = −27.3, −27.3, and −10.9 K, respectively. The susceptibility of p-MeDpTV can be interpreted in terms of a 1D AFM Heisenberg alternating chain model with 2 J1/k = −92.0 K (alternation parameter α = J2/J1 = 0.7). On the other hand, the susceptibilities of p-MeDpOV, p-NDpOV, and p-CyDpTV follow the Curie−Weiss law with positive Weiss constants of +2.5, +1.5, and +2.9 K, respectively, and the exchange interactions 2 J/k were estimated to be +7.0, +5.0, and +7.0 K, assuming the one-dimensionality for these radical cr.
Difficulties in Conducting Short Horizon Event Studies: Call for Further Research

The wide variety of applications and the richness of data available have made event studies commonplace in economic, finance, and accounting research. The strength of the event study methodology is that abnormal returns due to a firm-specific, but time independent event may be precisely estimated by aggregating results over many firms experiencing a similar event at different times. The case study examines whether Malaysian GLC’s headline KPI announcements over the transformation period FY 2005-2014 resulted in significant abnormal stock returns. A pilot study using three-factor model of [4] showed that virtually all the significant abnormal stock returns were recorded in the first month following the announcement (short market reaction, i.e. short horizon). However, since the company book values used in computing the HML proxy factor is only available at month-ends, the [4] model cannot be used for this short horizon study; even though R-squared increased due to additional proxy factors besides company beta, namely company size and growth. Thus, the actual study had to be conducted using a one-factor Short Horizon Event Study - the risk factor (beta) for each security is obtained through regression and then used to predict daily stock returns, and subsequently the abnormal returns, over a short horizon of 30 days’ post-announcement date. Company size factor was controlled by grouping the securities according to small, medium, and large securities. Results showed that small and large securities consistently recorded abnormal stock returns. Overall, the study has demonstrated that over a short horizon, the stock value of GLCs can be increased through headline KPI announcements, thus reinforcing the signalling and agency theories. The more important contribution of this research is that it has highlighted deficiencies in the current model to study short horizon events, which hopefully will encourage more rigorous future research.
Solid‐state polymerization of a diacetylene crystal: Thermal, ultraviolet, and γ‐ray polymerization of 2,4‐hexadiyne‐1,6‐diol bis‐(p‐toluene sulfonate)

Results are presented for the thermal, ultraviolet, and γ-ray polymerization of 2,4-hexadiyne-1,6-diol bis-(p-toluene sulfonate) (PTS). Monomer extraction is used to obtain polymer conversion-vs.-time curves at 30, 50, and 80°C. In agreement with previous work over a narrower temperature range, the curves all display a dramatic autocatalytic effect with an onset at about 10% conversion to polymer. Although the polymerization rate undergoes a 200-fold change over this temperature range, the shape of the conversion curves does not change. These data yield an activation energy (E) of 22.2 ± 0.4 kcal/mole when interpreted in terms of the time required to reach 50% polymer. An annealing technique is used to provide a closer look at the autocatalytic region. In that case, E = 22.5 ± 0.8 kcal/mole is determined from measurements of the time required to go from 10 to 50% polymer at temperatures ranging from 23 to 80°C (a 500-fold change in rate). Thermal polymerization rates measured in the low-conversion limit using a spectroscopic method based on diffuse reflectance yield E = 22.8 ± 0.6 kcal/mole. Thus E is independent of polymer conversion and the autocatalytic effect can be best understood as arising from a large increase in the propagation length of the polymer chains. The autocatalytic effect is shown to be present in both UV and γ-ray polymerization. In the case of γ-ray polymerization, conversion-vs.-time and spectroscopic measurements are consistent with inhomogeneities in the polymer concentration caused by particle tracks. Activation energies for UV and γ-ray polymerization are quite low (2-3 kcal/mole) and confirm that the chain initiation event makes the major energetic contribution to E. The polymerization mechanism is discussed in detail. The photopolymerization experiments can be consistently interpreted with a model based on the triplet excited state of the diacetylene monomer as the chain initiation species.
Structure and properties of pharmacologically active polymers

Although the concept of using pharmacologically active macromolecular compounds as drugs is still regarded with much skepticism for both theoretical and practical reasons, interest in this field has grown in recent years because of the opportunity to take advantage of the specific properties of polymeric materials. For low molecular weight drugs, changes in structure often lead to a loss of specific activity. On the other hand, the properties of macromolecular drugs depend on the structure of the polymer used and this can be varied over a wide range by the incorporation of comonomer units, by the application of polymer-analogous reactions, or by related structural changes. A new model is presented for pharmacologically active polymers which incorporates the possibility for continuous variation in (a) solubility and toxicity, (b) fixation and removal of active material, and (c) body distribution. Using the new model as a guide, examples of the synthesis and study of the biological activity of various macromolecular drugs are presented in order to emphasize the importance of this cooperative effort between polymer research and therapeutic problems.
Application of Genetic Algorithm for Evaluation of Kinetic Parameters of Coal Pyrolysis

Complex reactions such as coal pyrolysis reaction are often analyzed using the distributed activation energy model, in which the reactions are assumed to consist of a set of irreversible first-order reactions that have different activation energies and a constant frequency factor. A Gaussian distribution has usually represented the difference in the activation energies. The parameters in the Gaussian distribution, mean activation energy, , and standard deviation, 0 v E v σ , are determined to fit experimental data. This problem is related to the multivariable optimization. The values of , & 0 r k 0 v E v σ v a r i e d s o w i d e l y s u c h t h a t available optimization techniques to predict the kinetic parameters of pyrolysis from experimental data are difficult. Genetic algorithm is used in searching the global optimum, based on the idea of natural selection in evolution, and is generally suitable, for cases where the wide variation in parameters to be optimized, such as kinetics of coal pyrolysis. The kinetic parameters of devolatilization evaluated from thermogravimetric data for a typical Indian coal show that they vary widely with the rate of heating of coal. The variation in kro is from 1E+5 to 1E+16 s -1 , from 28,000 to 70,500 cal/mol and 0