Miracle-dz/UniFAR-FTUs huggingface dataset:
Impact of an electric field on P-type ATPases

P-type ATPases are membrane proteins acting as ion pumps that drive an active transport of cations across the mem- brane against a concentration gradient. The required energy for the ion transport is provided by binding and hydrolysis of ATP. A reaction mechanism of ion transport and energy transduction is assumed to be common for all P-type ATPases and generally described by the Post-Albers cycle. Transient currents and charge translocation of P-type ATPases were extensively investigated by electrical measurements that apply voltage jumps to initiate the reaction cycle. In this study, we simulate an applied voltage across the membrane by an electric field and perform electrostatic calculations in order to verify the experimentally-driven hypothesis that the energy transduction mechanism is regulated by specific structural elements. Side chain conformational and ionization changes induced by the electric field are evaluated for each transmembrane helix and the selectivity in response is qualitatively analyzed for the Ca 2+ -ATPase as well as for structural models of the Na + /K + -ATPase. Helix M5 responds with more conformer changes as compared to the other transmembrane helices what is even more emphasized when the stalk region is included. Thus our simulations support experimental results and indicate a crucial role for the highly conserved transmem- brane helix M5 in the energy transduction mechanism of P-type ATPases.
A two-mutation model of carcinogenesis; application to lung tumours using rat experimental data

In this report a two stage carcinogenesis model is used to describe the development of lung tumours in rats exposed to radon and uranium ore dust. A tumour was taken to develop in two mutations steps, one from a normal cell to an intermediate cell, and one from an intermediate cell to a tumourous cell. The rates of these steps were influenced by radon and uranium dust exposure levels. Furthermore, the intermediate cell population experienced a net growth whose rate was also dependent on the radon and uranium concentrations. The relationship between mutation rate and the concentrations was investigated, and several biologically realistic possibilities were explored. The difficulties of incorporating the link between tumour incidence and death of the animal were considered. Tumours can be considered as incidental, fatal, or sometimes incidental and sometimes fatal. The effect of using these different interpretations was explored. Finally, a comparison between a much used approximation to this model, and the exact solution was made. For the tumour development in the rats examined, it was found that the normal-intermediate mutation rate is dose rate dependent, and that the intermediate-malignant mutation rate is dose rate independent. Further, it was found that the intermediate cell growth rate increases with increasing radon concentrations. Finally, it was found that different sets of parameters values are able to describe the data equally well, but give different predictions of tumour incidence for radiation exposure patterns different to those found in the data.
Imidazolium methanesulfonate as a high temperature proton conductor

Imidazolium methanesulfonate (1) has been studied as a model proton conductor for high temperature polymer electrolyte membrane fuel cells (PEMFCs). It is found that 1 undergoes transformation from crystalline to plastic crystalline and then molten states successively from ambient temperature to 200 °C. The solid–solid phase transition of 1 at 174 °C has been preliminarily verified by differential scanning calorimetry (DSC) and temperature-dependent X-ray diffraction (XRD). At the melting point of 188 °C, 1 displays a low entropy of fusion of around 24 J mol−1 K−1. In particular, a high ionic conductivity of 1.0 × 10−2 S cm−1 is reached at 185 °C in the plastic phase. The activation energy for ionic conduction decreases as 1 is heated from the crystal phase to the melt phase. In the molten state, the contribution of protons to the ionic conductivity of 1 was corroborated electrochemically. In addition, 1 is electrochemically active for H2 oxidation and O2 reduction at a Pt electrode while it shows a high electrochemical window of 2.0 V. Furthermore, a Nafion® membrane has been successfully doped with 1, as identified by infrared spectroscopy, powder XRD, grazing incidence XRD and thermogravimetric analysis. To the best of our knowledge, this may be the first report on a protic organic ionic plastic crystal (OIPC) consisting of protonated imidazole (C3H5N2+) and an organic anion. The good thermal stability, high ionic conductivity, wide electrochemical window, favorable plastic crystal behavior and simple synthesis make 1 a highly interesting model proton conductor for high temperature PEMFCs.
Drag Reduction Characteristics of Micro-Fibrillated Cellulose Suspensions

Drag reduction characteristics of micro-fibrillated cellulose (MFC) suspensions are evaluated in a fully developed turbulent pipe flow. Drag reduction is estimated from pressure drop measurements obtained with a differential pressure sensor mounted on the up- and down-stream ends of a 3.0 m long pipe, part of the 1000 liter, pilot-scale flow loop. Two pipe diameters are considered, namely 45mm and 57mm, with flow rates ranging from 300 – 1000 l/min. MFC concentration has been chosen in the range 0.02 – 0.2% by mass and is compared with the flow of water under identical conditions at room temperature. In the fully turbulent regime, the rheology of the suspensions is shown to be identical to that of water. Drag reduction is found to increase with flow rate and with MFC concentration up to 0.15%, after which it was found to decrease. A maximum drag reduction of approximately 9% was observed in each pipe. Further, the flow 0.02% MFC suspension increased the drag in the 57mm pipe at lower flow rates. Results from this study may have implications on turbulence damping during forming, energy reduction during paper-making processes and in the design and operation of MFC production.
Surface plasmon resonance phase imaging

We present a promising optical system and technique for detection, imaging, and visualization of minimal changes, of the order of 10−6 in refractive index, in the near field. The system is based on phase imaging of excited surface plasmons in a conducting layer in contact with a sample. This technique is shown here to be sensitive enough to image the flow of helium and argon gas in a nitrogen atmosphere. Its application to biological and chemical research is suggested.
Strategic reevaluation of the search for martian organics

A review of the results of the Viking Biology experiments suggests that heterogeneous chemistry between the regolith and photochemically-produced oxidants best explains the data. Laboratory and numerical studies suggested that atmospherically-derived oxidants would neither survive long, nor diffuse deeply, into the martian regolith. Even including mechanical mixing, the total depth of the superoxidizing zone is likely to be no more than a few meters. Review of additional literature suggests that some of the species responsible for the Viking experiments may also have formed in situ, directly on the regolith material. These complexes form rapidly and abundantly when stimulated with UV photons, but significantly they can apparently form in lower abundances without UV stimulation from species known to be present in the martian atmosphere. This may help explain the small amounts of oxidant seen in the subsurface sample acquired by Viking. Critical laboratory data must now be gathered on the surface diffusion of chemisorbed O2 radicals in multimineralic fines, in order to assess the potential mobility of this strongly oxidizing species at depth. In addition, adsorbents above and beyond TiO2 must be examined for their interactions with a Mars-like chemical environment. If the mobility of the chemisorbed oxidants is low enough, relict organics could persist in regolith materials that would appear superoxidizing in Viking-like tests.
Terminal Oxo and Imido Transition‐Metal Complexes of Groups 9–11

This review summarizes the properties of group 9–11 metal–oxo and metal–imido complexes, which have been either isolated or proposed as reactive intermediates in metal-catalyzed organic transformations. We begin with a general description of the bonding of transition-metal–oxo and –imido complexes in various geometries, followed by a discussion of complexes from groups 9–11. The focus of this review is to provide a clear picture of the state of the art as well as insight towards potential future synthetic endeavors.
Comparative studies of organic enrichers in the imp rovement of physico- chemical and microbiological characteristics of sal ine/usar soils

In the present study, for maintaining the saline al kali / usar soils, certain amendments such as farmyard manure (fym) and prepared compost were use d. Both the enricher were added separately in the ratio of 5%, 10%, 15%, 20% and 25 % (W/W) in air dried and sieved soil samples of saline alkali soils. Different physico-c hemical characteristics showed a definite trend of change in values with the increasing concentrati on of farmyard manure and prepared compost. The values of organic carbon, organic matt er, total nitrogen, exchangeable potassium, cation exchange capacity and water holding capacity increased both in farmyard manure and prepared compost. But from this experiment, it is c lear that different doses of prepared compost showed better reclamation of saline-alkali soil tha n farm yard manure (fym). On comparing the efficacy of farm yard manure and prepared compost a mended soil on microbial numbers, it can be concluded that prepared compost showed greater i mprovement in fungal, bacterial and actinomycetes population over the control. It is an indicative of improvement in soil reclamation and management of problem soil. Qualitatively soil microfungi expressed different dominant community members in different doses of amendments as revealed from the data of IVI (individual value index) of individual fungal speci es.
Hydrothermal pre-treatment for mesoporous carbon synthesis: enhancement of chemical activation

This work presents a resource-friendly process to produce high surface area mesoporous activated carbons from biomass. ZnCl2 as an activating agent was incorporated into the biomass (coconut shells) during a hydrothermal pre-treatment step. The pre-treatment was followed by pyrolysis accompanied by physical activation. The resultant mesoporous activated carbons possessed a higher total surface area and a greater degree of mesoporosity compared to the biomass that was pyrolysed without hydrothermal treatment. The cause of higher mesoporosity is inferred to be the more conducive environment for accessibility of ZnCl2 due to reduced diffusion resistance to the biomass provided by the hydrothermal treatment. In addition, the hydrothermal environment facilitated the generation of oxygen-containing functional groups that contributed to the enhanced activity of ZnCl2. Up to 67% increase in the mesoporous surface area was achieved with the inclusion of the pre-treatment step. Analogously, 50% more ZnCl2 was required to deliver the same performance in the absence of the pre-treatment step. The mesoporous activated carbons were tested for adsorption of textile dyes and possessed high adsorption capacities of up to 526 mg and 630 mg per g of carbon for methylene blue and erythrosine red, respectively. The incorporation of the hydrothermal pre-treatment is an important step in developing processes for converting biomass that make efficient and effective use of activating agents.
FDTD Algorithm for Numerical Anatomical Models With Cells Containing Several Debye Media

In this article, we show that the previously published finite-difference time-domain (FDTD) thin-layer technique in Debye media can also be used to account for FDTD cells filled with several media. This permits either the accuracy to be improved or the computational time to be reduced by increasing the cell size. The numerical experiments were performed with a 2-D slice of an anatomical model.
Carbon and Oxygen Isotope Separation by Plasma Chemical Reactions in Carbon Monoxide Glow Discharge

The separation of carbon and oxygen isotopes in CO glow discharge has been studied. The isotope enrichment in the products was measured by quadru-pole mass spectrometer. The reaction yield and empirical formula of solid phase products were determined by the gas-volumetric analysis. The stable products obtained in our experiment are CO2 and solid polymers formed on the discharge wall. The polymer consists of both carbon and oxygen and the oxygen/carbon mole ratio in the polymer is 0.35±0.05. The isotope enrichment coefficients show a strong negative dependence on discharge current though the relative reaction yields have an opposite tendency. Consequently, the maximum isotope enrichment coefficients for 13C in wall deposit of 2.31 and for 18O in CO2 of 1.37 are obtained when the discharge current and the reaction yields are minimum in our experimental range. The experimental results of isotope enrichment have been compared with theoretical values estimated by an analytical model of literature. The dilution mechanism of the isotope enrichment of stable products is inferred from the isotopic distributions of 13C and 18O in products and theoretical predictions for isotope enrichment.
Effect of Ultrasound on Catalytic Hydrogenation of d-Fructose to d-Mannitol

The effect of sonification on d-fructose hydrogenation over several heterogeneous catalysts was investigated. The reaction rate and selectivity were studied at different temperatures, pressures, and ultrasonic power inputs. The ultrasonic effects were clearly catalyst dependent. The sonification during the hydrogenation reaction significantly enhanced reaction rate over Cu/SiO2. In the case of Raney-Ni, just moderate improvements of reaction rates were observed under ultrasound and a slight decrease of catalyst activity by sonification was obtained over Cu/ZnO/Al2O3. Although the choice of catalyst significantly influenced selectivity, no positive influence of acoustic irradiation on selectivity was achieved. The influence of pressure and temperature over Raney-Ni type catalyst was studied under sonification as well. High pressures and temperatures brought just moderate enhancements of reaction rates, while the variation of nominal ultrasonic power input significantly affected the catalyst activity. A cat.
Interfacial resistance to interphase mass transfer in quiescent two‐phase systems

Interfacial resistance to solute mass transfer between two unstirred immiscible fluids is theoretically calculated. Solute molecules are modeled as Brownian particles, bathed by homogeneous fluid continua when wholly immersed in either fluid, or else by heterogeneous fluid continua when instantaneously straddling the interface. These diffusing particles are assumed to be subjected to either repulsive or attractive conservative forces exerted on them by the interface. Additionally, their mobility is supposed affected by proximity to the interface. Circumstances are found to exist under which the interface may offer significant resistance to interphase transport. Surprisingly, conditions also exist in which the interface may actually offer a negative resistance to such solute transfer. In such cases, the presence of the interface enhances the overall interphase mass transfer rate.
Cadmium(II) and zinc(II) metal–organic frameworks with anthracene-based dicarboxylic ligands: solvothermal synthesis, crystal structures, and luminescent properties

Five new coordination polymers, namely, [Cd4(L11)2(DPP)2(DMF)2(SO4)2]∞ (1), [Zn2(L11)(DPP)2Cl2]∞ (2), [Cd(L222)(DPP)]∞ (3), [Zn(L222)(DPP)]∞ (4) and {[Cd2(L222)Cl4][(CH3)2NH2]2}∞ (5), (DPP = 1,3-di(4-pyridyl)propane and DMF = N,N-dimethylformamide), were prepared by solvothermal reactions of anthracene-9,10-dicarboxylic acid (H2L11) or anthracene-1,5-dicarboxylic acid (H2L222) with CdII or ZnII ions, and were structurally characterized by IR, elemental analysis, XRPD and single crystal X-ray diffraction. Complex 1 consists of a three-dimensional (3D) network with bcu (CsCl-type) topology assembled by pillar ligands L122−−, DPP and CdII ions and has one-dimensional (1D) channels running along the a-axis. In the case of complex 2, the CdII and SO42− ions are replaced by ZnII and Cl−, resulting in a 1D ladder chain. Complexes 3 and 4 are made up of longer pillars, H2L222 instead of H2L11, and have similar 3D four-fold interpenetrating diamond frameworks. And complex 5 forms a two-dimensional (2D) (32.62.72) kagome structure after taking out the longer pillar DPP. Moreover, the luminescence properties of all the complexes and the corresponding ligands in the solid state at room temperature have been investigated.
Phosphorus Pentoxide (P2O5) by XPS

The XPS spectra of phosphorus pentoxide were collected with a VSW HA150, which is equipped with a monochromatic Al Kα x-radiation, a 16 channel multichannel detector, and an electrostatic hemispherical analyzer with a radius of 150 mm providing an instrument with exceptional capabilities. Monochromatic radiation provides a distinct clarity to the rich peak structure in the valence band region which shows significant differences from the phosphates. The valence band, survey, and P 2s, P 2p, O 1s, and C 1s core levels are reported.
A SIMPLE MATHEMATICAL MODEL FOR DIAGNOSIS OF NUTRIENT CONTENT AND DRY MATTER PRODUCTION IN WHEAT

The equation y = a + bx α + cx 2α proposed as a general function of nutrition to describe the relationship between the concentration of nutrients in a plant and the production of dry matter. The function has a maximum if b>0˜ and ˜c≤0, which corresponds to the optimal nutritional value; depending on the value of the parameter α it may have a point of inflexion which can occur before or after the maximum and at varying distances from it. The parameter a can be set to zero if necessary in which case the function passes through the origin. Hence its parametric form is flexible and suitable for describing the incidence of nutrients in dry matter production. Furthermore, it is very simple and easy to use. Its use in describing leaves of field-grown wheat at different stages of growth seems to indicate that it has some applicability compared with other commonly used functions, and given its flexibility it can offer advances in the understanding of mineral nutrition in plants. Although further assays are necessary, so that the physiological stage of the plant sample can be accurately defined, it seems that the value of α may define the physiological state of the plant, the particular circumstances of cultivation defining the parameters b and c. Thus, for example, in 1987, in experimental trials of wheat close to flowering, the value of α for nitrogen in the flag leaf was 1.75, for the second leaf 1.25, and 1.00 for the third. The corresponding stages of growth, although not very precisely defined, were close to the maximum for the first leaf, slightly declining in the second, but more so for the third. Post-anthesis, nitrogen in the first leaf had an α-value of 0.75; its physiological state now corresponding to a sharp decline in foliar weight. Other situations would give characteristic values of α, whose calibration over several carefully conducted trials would be used in plant nutrition diagnosis.
On the Theory of Raman Intensities

The Herzberg‐Teller development for vibronic transition moments is introduced into the Kramers‐Heisenberg dispersion equation. It is shown how ``forbidden'' character (vibrationally induced intensity) in allowed electronic transitions is responsible for the Raman intensities of fundamentals. This suggests a direct link between certain vibronic spectroscopic observations and Raman intensities. The development is carried to the first order in nuclear displacements only—the higher terms give rise to Raman intensities of combinations and overtones. An equation for the polarizability components is obtained which leads directly to the Raman selection rules and in addition provides interesting predictions concerning the Raman and the resonance Raman effect in relation to excited electronic states. Rules are worked out governing the participation of excited electronic states in the Raman effect and these are employed to demonstrate a separability of σ and π contributions to the scattering of totally symmetric mod.
Analyses of Biguanides and Related Compounds in Biological and Environmental Samples by HPLC

Biguanides are nitrogen containing compounds and classified as antidiabetic (metformin, phenformin, buformin), antimalarial (proguanil, cycloproguanil, 4-chlorophenyl biguanide), and antimicrobial (chlorhexidine, polyhexamethylene biguanide) drugs. These biguanides provide safe medication and are used worldwide. Therefore, various effective analytical procedures for quality control and pharmacodynamics and pharmacokinetic studies have been developed. However, HPLC method is a technique in great demand due to its attractive features and availability of the stationary and mobile phases. This article highlights the role of HPLC for the determination of biguanides and related compounds in different biological and environment samples. The sample preparation is a bottleneck of analytical procedure, which involves the isolation or extraction of the desired analytes from the sample matrix as these are present at trace level. The application of various solid phase extraction (SPE) materials used for the sample preparation of biguanides are also discussed herein.
Transition Enthalpy for a Poly(N-isopropylacrylamide) Based Polymer Gel Estimated from the Clapeyron Equation

The applicability of the Clapeyron equation to the polymer gel system is demonstrated. It is shown that the stress dependence curve of the transition temperature of the gels undergoing the volume phase transition can be regarded as a phase boundary between swollen and collapsed phases. The enthalpy change at the volume phase transition is estimated from the Clapeyron equation for a poly(N-isopropylacrylamide) (PNIPA) based polymer gel. The transition enthalpy obtained by differential scanning calorimetry (DSC) measurements is estimated for a PNIPA based polymer gel and is compared with that obtained by the Clapeyron equation. It is shown that the transition enthalpy associated purely with the volume phase transition cannot be estimated by DSC while the Clapeyron equation gives the enthalpy change for the volume phase transition.
Gas-phase ozonolysis: Rate coefficients for a series of terpenes and rate coefficients and OH yields for 2-methyl-2-butene and 2,3-dimethyl-2-butene

The kinetics of the gas-phase reactions of O 3 with a series of selected terpenes has been investigated under flow-tube conditions at a pressure of 100 mbar synthetic air at 295 ′ 0.5 K. In the presence of a large excess of m-xylene as an OH radical scavenger, rate coefficients k(O 3 +terpene) were obtained with a relative rate technique, (unit: cm 3 molecule - 1 s - 1 , errors represent 2a): α-pinene: (1.1 ′ 0.2) x 10 - 1 6 , 3 Δ-carene: (5.9 ′ 1.0) x 10 - 1 7 , limonene: (2.5 ′ 0.3) × 10 - 1 6 , myrcene: (4.8 ′ 0.6) x 10 - 1 6 , trans-ocimene: (5.5 ′ 0.8) x 10 - 1 6 , terpinolene: (1.6 ′ 0.4) x 10 - 1 5 and α-terpinene: (1.5 ′ 0.4) x 10 - 1 4 . Absolute rate coefficients for the reaction of O 3 with the used reference substances (2-methyl-2-butene and 2,3-dimethyl-2-butene) were measured in a stopped-flow system at a pressure of 500 mbar synthetic air at 295 ′ 2 K using FT-IR spectroscopy, (unit: cm 3 molecule - 1 s - 1 , errors represent 2σ): 2-methyl-2-butene: (4.1 ′ 0.5) x 10 - 1 6 and 2,3-dimethyl-2-butene: (1.0 ′ 0.2) x 10 - 1 5 . In addition, OH radical yields were found to be 0.47 ′ 0.04 for 2-methyl-2-butene and 0.77 ′ 0.04 for 2,3-dimethyl-2-butene.