Miracle-dz/UniFAR-FTUs huggingface dataset:
Exact theorems concerning noninteracting kinetic energy density functional in D dimensions and their implications for gradient expansions

The focal point of the present work is the single-particle kinetic energy density tensor in D dimensions. This quantity enters both differential and various integral forms of the virial theorems, which are again set up in D dimensions. Major new results lie in (i) demonstrating that, by one-dimensional quadrature, it is possible to construct the Pauli potential directly from the kinetic energy tensor, without the need for functional differentiation and (ii) generating the gradient expansion for the kinetic energy tensor, in D dimensions. © 1995 John Wiley & Sons, Inc.
Time-Resolved Step-Scan FT-IR Spectroscopy of the Photodynamics of Carbonmonoxymyoglobin

The kinetics of protein response and of CO recombination after photolysis of the Fe-CO bond in carbonmonoxymyoglobin have been monitored via time-resolved step-scan FT-IR absorption difference spectroscopy in D2O solution. Although the initial photodissociation is too fast to observe with currently available FT-IR instrumentation, we have been able to correlate the CO recombination kinetics with protein secondary structural changes via changes in the amide I band of the polypeptide chain with microsecond time resolution. The spectral and kinetic data corroborate and confirm previously published single-frequency infrared studies. This is the first application of time-resolved step-scan FT-IR spectroscopy in the absorbance difference mode to study the photodynamics of an aqueous protein solution at room temperature. This work also demonstrates the potential of the technique for the sub-microsecond kinetic analysis of other biological molecules of interest.
Soil organic carbon recovery by the walkley-black method in a typic hapludoll

Abstract Organic carbon (C) levels in a Typic Hapludoll under four management systems [moldboard plowing, chisel plowing, no‐tillage, and perennial fescue (Festuca arundinacea) pasture] were determined by two methodologies: wet oxidation with potassium dichromate (K2Cr2O7) and dry combustion with a carbon analyzer. The correlation between organic C levels obtained by both methodologies (r=0.87, n=48, p<0.01) rose when agricultural and pasture systems were considered separately. Carbon recovered by Walkley‐Black method under pasture was 15% lower than that under the agricultural systems. This difference was attributed to greater amounts of chemical stable organic compounds in pasture residues than in crop residues.
Penicillin biosynthesis: active site mapping with L-α-aminoadipoyl-(C-methyl-L-cysteinyl)-D-valine variants

A series of structural variants of the cysteinyl moiety of the natural precursor of penicillins, δ(L-α-aminoadipoyl)-L-cysteinyl-D-valine, have been synthesised and their effectiveness as substrates for the enzyme isopenicillin N synthetase has been evaluated.
Synthesis and characterisation of biodiesel from Nigerian physic nut, castor bean, dika nut and sandbox seed oils

Biodiesel fuels were synthesised from Nigerian physic nut seed (Jatropha curcas), castor bean seed (Ricinus communis), dika nut (Irvingia gabonensis) and sandbox seed (Hura crepitans) oil. The direct base-catalysed transestetification process was employed in the biodiesel production using methanol and sodium hydroxide (NaOH) as alcohol and catalyst, respectively. The transesterification process involved 500 ml of J. curcas, castor bean seed, dika nut and sandbox seed oils, 100 ml of methanol and 1.0% of NaOH by weight for each oil. The process was carried out at different reaction temperatures in order to examine the effect of temperature on biodiesel yield of the oils. An average maximum biodiesel yield of 89.00% at 50 °C, 61.50% at 45 °C, 74.33% at 50 °C and 88.50% at 55 °C were obtained for Jatropha, castor, dika nut and sandbox oils, respectively. The calorific values of diesel decreased from 42.7 to 42.475, 41.48, 42.330 and 42.13 MJ/kg with a blend of 10% of physic nut, castor bean, dika nut and sandbox seed biodiesel, respectively. The calorific values of the produced biodiesel from physic nut, castor bean, dika nut and sandbox seed oils are 40.45, 30.50, 39.00 and 37.00 MJ/kg, respectively. The cetane number, kinematic viscosity at 40 °C and pour point of the produced biodiesel are 59.4, 4.20 mm2/s and−1°C for physic nut biodiesel; 50, 10.75 mm2/s and−45°C for castor biodiesel; 52, 3.20 mm2/s and−6°C for dika nut biodiesel and 50, 4.20 mm2/s and 6 °C for sandbox seed biodiesel, respectively. The results showed that the addition of biodiesel to diesel generally increases the density, kinematic viscosity, flash point and pour point but, on the other hand, reduces the calorific value of the produced blend.
Teachers’ Perspectives of the Observation Process within the Evaluation

One of the largest challenges for administrators is to create and implement teacher evaluation systems that help improve teaching and student learning. As policymakers and administrators have worked throughout the United States to develop and implement new teacher evaluation systems, teacher involvement in developing those teacher evaluation systems has been limited. Specifically, the evaluation process and the tools used in a state in the southwestern part of the United States to evaluate teachers do not incorporate teachers’ perspectives, yet they directly impact teacher standing, ability to receive tenure status, and, in some cases, their salary. The purpose of this research study was to examine teachers’ perspectives. The qualitative data collected and analyzed during my phenomenological study reflected teachers’ perspectives of the observation portion of the evaluation system. This qualitative study collected data from five teachers who work in an urban school district. The participants are all elementary and middle school teachers in the same school district, located in the American Southwest. All school rankings in the school ranking system (A-F) are
Density-functional theory of xanthate adsorption on the pyrite FeS2(100) surface

We have used the density-functional theory (DFT) method with a plane wave-pseudopotential basis to compute the structure and properties of a model xanthate molecule ( ) and its adsorption characteristics on the (100) surface of pyrite (FeS2). Results from DFT calculations suggest that by itself does not readily adsorb on the (100) surface. However, adsorption of a xanthate–Fe–hydroxide complex species on the surface Fe site is energetically favourable, and this is consistent with experimental results which indicate that adsorption of such a molecular complex is likely to be one mechanism responsible for collector-induced surface hydrophobation of real FeS2 surfaces.
Sound velocity of supercooled water down to -33 °C using acoustic levitation

The sound velocity in supercooled water has been measured at 54 kHz down to −33 °C by means of an acoustic levitation method. The accuracy of the results is estimated to be within ±1.3%. Comparison with published data obtained at 5 GHz and 925 MHz indicates an anomalous sound velocity dispersion.
Removal of chromium(III) from tannery effluents, using a system of packed columns of zeolite and activated carbon

The removal of chromium(III) in packed columns of zeolite and activated carbon has been studied. The process of Cr(III) exchange in 13X zeolite was optimized using mass transference parameters. In addition, the effects of pH, the presence of interfering ions and the anion associated with the chromium in the solution were studied. It was found that particle diameter controls the Cr(III) exchange in the zeolite, indicating that particle diffusion predominantly controls the process of Cr(III) exchange in 13X zeolite. A mixed system of zeolite and activated carbon columns increased the efficiency of chromium removal from diluted wastewater. This effect occurred due to the reduction of the organic matter (chemical oxygen demand), adsorption of chromium, and interfering ions on the activated carbon column. The activated carbon + zeolite column system emerges as an alternative method in Cr(III) removal from tannery effluents. Copyright © 2005 Society of Chemical Industry
Analysis of human protein complexes by quantitative mass spectrometry

Proteins are the fundamental building blocks of all living cells and they carry out nearly all cell functions. Proteins predominantly act as part of multiprotein complexes to carry out these functions. The association of protein isoforms and post-translationally modified forms in protein complexes can influence their subcellular location, activity and substrate specificity. It is therefore crucial to characterise protein complexes at the level of the protein isoforms and post-translationally modified forms they contain to fully decipher the network of signalling and regulatory pathways within cells. The aim of my work has been to develop a technique to study protein complexes through the use of size exclusion chromatography (SEC) combined with tandem mass spectrometry. Combining these approaches has enabled an in-depth analysis of protein complexes in U2OS cells, including those involving post-translationally modified proteins and protein isoforms. The data presented in this thesis provide a proof of concept, together with forming a useful resource, which can be used alongside pull-down analyses to differentiate the interaction partners involved in different protein complexes. This combined approach minimises the need for multiple IP analyses and facilitates a more targeted approach in dissecting the components of individual protein complexes. I developed this technique further by utilising in vivo crosslinking prior to denaturing SEC. This approach enabled more efficient recovery and detection of proteins previously underrepresented using native SEC analysis, including many membrane complexes, thereby providing a more complete picture of endogenous protein complexes. 4 Abstract I have applied the native SEC/MS approach in a study of the interactions between the MRFAP1-MORF4L1 proteins. I demonstrated that this complex is distinct from the larger complex involving interactions between the MRGBP-MORF4L1 proteins. In addition, I also demonstrate that the native SEC/MS technique can be extended to assess the effect of drugs on protein-protein interactions. Overall, the methods I present in this thesis enable the rapid, proteome-wide analysis of endogenous protein complexes, which will advance the future study of protein complexes in biology.
Retention characteristics of volatile compounds on Tenax TA

The chromatographic separation properties of long, thin adsorption tubes enable substance-specific quantitative enrichment and reduction to be achieved when sampling and thermal desorption are carried out in the same flow direction. The specific retention volumes, and also the breakthrough and peak end volumes, of 69 compounds in the boiling range between-164 and 126°C and of a relative molecular mass between 16 and 119 were determined at temperatures between 30 and 130°C: normal alkanes, isoalkanes, cycloalkanes, alkenes, polyenes, alkynes, aromatics, ethers, alcohols, aldehydes, ketones, carboxylic acids and their esters, nitroalkanes, O-heterocycles, S-heterocycles, chloroalkanes, water, nitrogen monoxide, nitrogen dioxide, carbon dioxide, and sulfur dioxide. The correlation between adsorbent temperature and specific retention volume of these components, presented in the form of diagrams, permits the required quantity of adsorbent to be determined for a given sample volume. Contrary to literature sources, even extremely volatile compounds such as propane, propene, methanol, formaldehyde, formic acid, and chloromethane can be quantitatively retained on Tenax provided the operating conditions are appropriately selected.
Characterization, Physical Stability, and Dissolution Behavior of Naringenin / Mannitol Solid Dispersions Prepared by Solvent Evaporation Method with Three Drying Methods

Solid dispersions (SD) were prepared with naringenin and mannitol by the solvent evaporation method with three drying methods (vacuum drying, VD; microwave-vacuum drying, MVD; and spray drying, SPD). The SD was characterized by Differential Scanning Calorimetry (DSC), Powder X-ray Diffractometry (PXRD), Scanning Electronic Microscope (SEM), and Fourier Transform Infrared Spectroscopy (FT-IR). In vitro dissolution of naringenin and physical stability was investigated, and the energy consumption of different processing methods was measured. The results showed that the vitro dissolution rate and extent of naringenin was significantly improved by SD prepared with different drying methods compared to that of the pure drug and physical mixture (PM), and the dissolution rate of SD-SPD and SD-MVD was much higher than the SD-VD. The results of FT-IR showed that naringenin is possibly interacted with mannitol via intermolecular hydrogen bond; The PXRD showed that the crystallinity of the SD prepared with three drying methods was reduced sharply as compared with pure naringenin and PM. There results showed that the physical state of SD-MVD was more stable than SD-SPD and SD-VD that stored in the 40 °C/75% RH chamber in three month. Compared with other drying methods, the MVD method can save time and energy. These results suggest that MVD is feasible to replace the traditional time-consuming and low efficiency drying procedure for preparation of solid dispersions.
Acinetobacter baumannii Strains Deficient in the Clp Chaperone-Protease Genes Have Reduced Virulence in a Murine Model of Pneumonia

Acinetobacter baumannii has emerged as a significant opportunistic Gram-negative pathogen and causative agent of nosocomial pneumonia especially in immunocompromised individuals in intensive care units. Recent advances to understand the contribution and function of A. baumannii virulence factors in its pathogenesis have begun to elucidate how this bacterium interacts with immune cells and its interesting mechanisms for multi-antibiotic resistance. Taking advantage of the availability of the A. baumannii AB5075 transposon mutant library, we investigated the impact of the A. baumannii Clp genes, which encode for a chaperone-protease responsible for the degradation of misfolded proteins, on bacterial virulence in a model of pneumonia using C57BL/6 mice and survival within J774.16 macrophage-like cells. Clp-protease A. baumannii mutants exhibit decreased virulence in rodents, high phagocytic cell-mediated killing and reduced biofilm formation. Capsular staining showed evidence of encapsulation in A. baumannii AB5075 and Clp-mutant strains. Surprisingly, clpA and clpS mutants displayed irregular cell morphology, which may be important in the biofilm structural deficiencies observed in these strains. Interestingly, clpA showed apical-like growth, proliferation normally observed in filamentous fungi. These findings provide new information regarding A. baumannii pathogenesis and may be important for the development of therapies intended at reducing morbidity and mortality associated with this remarkable pathogen.
Hierarchical Self-Assembly of Thickness-Modulated Block Copolymer Thin Films for Controlling Nanodomain Orientations inside Bare Silicon Trenches

We study the orientation and ordering of nanodomains of a thickness-modulated lamellar block copolymer (BCP) thin film at each thickness region inside a topological nano/micropattern of bare silicon wafers without chemical pretreatments. With precise control of the thickness gradient of a BCP thin film and the width of a bare silicon trench, we successfully demonstrate (i) perfectly oriented lamellar nanodomains, (ii) pseudocylindrical nanopatterns as periodically aligned defects from the lamellar BCP thin film, and (iii) half-cylindrical nanostructure arrays leveraged by a trench sidewall with the strong preferential wetting of the PMMA block of the BCP. Our strategy is simple, efficient, and has an advantage in fabricating diverse nanopatterns simultaneously compared to conventional BCP lithography utilizing chemical pretreatments, such as a polymer brush or a self-assembled monolayer (SAM). The proposed self-assembly nanopatterning process can be used in energy devices and biodevices requiring various nanopatterns on the same device and as next-generation nanofabrication processes with minimized fabrication steps for low-cost manufacturing techniques.
Neue Sesquiterpenlactone und andere Inhaltsstoffe aus Stevia mercedensis und Stevia achalensis

Zwei Stevia-Arten aus Argentinien ergeben neben bekannten Verbindungen 18 neue Sesquiterpenlactone, die Guajanolide 1, 5a/b, 6a/b, 14, 15 und 17, die Eudesmanolide 19, 21 und 22, die Elemanolide 25 und 26 und die Eremophilanolide 28 – 30, 32 und 33. Auserdem isoliert man vier neue Sesquiterpensauren 38 und 42 – 44, das Longipinen-Derivat 10 und ein Chromen-Derivat 11. Die Strukturen wurden vor allem durch Hochfeld-1H-NMR-Spektroskopie geklart und deren biogenetischen Beziehungen kurz diskutiert. New Sesquiterpene Lactones and Other Constituents from Stevia mercedensis and Stevia achalensis Two Stevia species from Argentina afford in addition to several known compounds 18 new sesquiterpene lactones, the guaianolides 1, 5a/b, 6a/b, 14, 15, and 17, the eudesmanolides 19, 21, and 22, the elemanolides 25 and 26, and the eremophilanolides 28 – 30, 32, and 33. Furthermore, four new sesquiterpenic acids 38 and 42 – 44, the longipinene derivative 10, and a chromene derivative 11 can be isolated. The structures were elucidated mainly by high-field 1H-NMR spectroscopy. Biogenetic relationships are discussed briefly.
In-Drift Natural Convection Analysis of the Low-Temperature Operating Mode Design

Abstract Yucca Mountain has been designated as the nation’s high-level radioactive waste repository, and the U.S. Department of Energy has been approved to apply to the U.S. Nuclear Regulatory Commission for a license to construct a repository. The temperature and humidity inside the emplacement drift will affect the degradation rate of the waste packages and waste forms as well as the quantity of water available to transport dissolved radionuclides out of the waste canister. Thermal radiation and turbulent natural convection are the main modes of heat transfer inside the drift. This paper presents the result of three-dimensional computational fluid dynamics simulations of a segment of emplacement drift. The model contained the three main types of waste packages and was run at the time that the peak waste package temperatures are expected. Results show that thermal radiation is the dominant mode of heat transfer inside the drift. Natural convection affects the variation in surface temperature on the hot waste packages and can account for a large fraction of the heat transfer for the colder waste packages. The paper also presents the sensitivity of model results to uncertainties in several input parameters. The sensitivity study shows that the uncertainty in peak waste package temperatures due to in-drift parameters is <3°C.
Sampling along reaction coordinates with the Wang-Landau method

The multiple range random walk algorithm recently proposed by Wang and Landau [2001, Phys. Rev. Lett. , 86, 2050] is adapted to the computation of free energy profiles for molecular systems along reaction coordinates. More generally, we show how to extract partial averages in various statistical ensembles without invoking simulations with constraints, biasing potentials or unknown parameters. The method is illustrated on a model 10-dimensional potential energy surface, for which analytical results are obtained. It is then applied to the potential of mean force associated with the dihedral angle of the butane molecule in the gas phase and in carbon tetrachloride solvent. Finally, isomerization in a small rocksalt cluster, (NaF)4, is investigated in the microcanonical ensemble, and the results are compared to those of parallel tempering Monte Carlo.
Development of a novel direct-infusion atmospheric pressure chemical ionization mass spectrometry method for the analysis of heavy hydrocarbons in light shredder waste

A novel direct-infusion atmospheric pressure chemical ionization mass spectrometry method to identify saturated straight-chain hydrocarbons in light shredder waste fraction has been developed. Ionization of alkanes under nitrogen gas source favored hydrogen abstraction producing mostly (M–H)+ ions, which strictly correspond to their respective series of n-alkanes between n-decane (C10) and n-tetra-contane (C40). The method is shown to produce intact gas phase ions of n-alkane in both reference and real life waste samples. APCI-MS2 fragmentation data assisted in the structural verification of the n-alkanes investigated in both standard and waste mixtures.
Flow-Rate Modulation Epitaxy of GaAs

We propose a flow-rate modulation epitaxy method which yields high-purity GaAs layers with improved growth rate controllability. This method is based on an alternate gas flow of triethyl gallium (TEG) and arsine (AsH3) by using hydrogen carrier gas. The most characteristic point of this method is that a very small amount of AsH3 is added during the TEG flow period. This small amount of AsH3 suppresses the formation of arsenic vacancies near the growing surface, and thus reduces the incorporation of impurity atoms. As a result, we could obtain high purity GaAs layer at relatively low growth temperatures.
Hydrogel-coated and platinum coils for intracranial aneurysm embolization compared in three experimental models using computerized angiographic and histologic morphometry

Angiographic and histologic results of hydrogel-coated (HydroCoil®) and platinum coil-treated canine sidewall, canine bifurcation, and rabbit elastase aneurysms (2–52 weeks follow-ups) were quantified by computer-assisted morphometry. Angiograms were analyzed using density determination to differentiate embolic mass and contrast medium filling. Aneurysm total and occluded areas, embolic material and red thrombus areas were determined from images of surface stained, plastic embedded ground sections. Long-term stable occlusion was observed in all three models with the use of hydrogel-coated coils. However, platinum coils were as effective only in the canine sidewall model. With the use of hydrogel-coated coils, a two-fold increase in the volumetric filling of the aneurysm sac resulted in improved outcomes.
The 'Venus' of Laussel in the Light of Ethnomusicology

1 Katholieke Universiteit Leuven, Laboratorium voor Prehistorie, Redingenstraat 16 bis, B-3000 Leuven, Belgium. 2 See e.g. Lalanne 1912; Lalanne & Bouyssonie 19411946; Breuil 1952, 279-281; Zervos 1959, 38; LeroiGourhan 1965, 245-246; Sandars 1968, 19-21; Naber 1974, 151-158; Delporte 1979, 60-66; Roussot, 1984. 3 Lalanne 1912. The "Venus" or "Dame a la corne" of Laussel is beyond all doubt one of the most renowned works of Upper Palaeolithic art. The parietal bas-relief, which was discovered in 1911 by the French physician G. Lalanne in the Grand abri of Laussel (municipality of Marquay, Dordogne), has been widely reproduced in the literature. Since its discovery almost no general work on prehistory has seen the light without referring to this celebrated find and the exceptional circumstances in which it was recovered. Moreover, a large number of comments have been published discussing the meaning and motivation of the intriguing figure and proposing interpretations especially with regard to the most curious and enigmatic association of the large-bellied and full-bosomed lady with an incised animal horn.