Miracle-dz/UniFAR-FTUs huggingface dataset:
Electrochemical Detection of a One‐Base Mismatch in an Oligonucleotide Using Ion‐Channel Sensors with Self‐Assembled PNA Monolayers

Mixed monolayers of peptide nucleic acid (PNA) and 6-mercapto-1-hexanol on gold disk electrodes were used to detect complementary oligonucleotides at a micromolar level with the ion-channel sensor technique. In contrast, no responses to 100 times more concentrated (i.e., 100 µM) solutions of a one-base mismatch oligonucleotide were observed. Measurements for the mismatch oligonucleotides (dA)10 and (dT)10 provided no responses either. Binding of the complementary oligonucleotide to the PNA probe monolayer increases the negative charge at the surface of the electrode, which results in electrostatic repulsion between the redox marker [Fe(CN)6]4–/3– in the solution and the monolayer, thereby hindering the redox reaction of the marker. This allows the indirect detection of the complementary oligonucleotide.
Characterization of Chemical Reactions from the Profiles of Energy, Chemical Potential, and Hardness

A theoretical model relating the kinetic, mechanistic, and thermodynamics aspects of a chemical reaction is presented. The model is based upon the consistency between the principle of maximum hardness and the Hammond postulate, and it is used to obtain insights about the reaction mechanisms and to define rate constants in terms of the chemical potential and hardness of activation. An important result is that when both electronic properties are allowed to vary along the reaction coordinate, it is found that the activation process is controlled by the change in chemical potential while the relaxation one is controlled by the change in hardness.
Hydrogen Evolution on Copper in H2 SO4 Containing Benzotriazole

Abstract The rate of hydrogen evolution on copper in acidic solutions containing benzotriazole has been investigated. The rate of hydrogen evolution decreased with an increase in concentration of benzotriazole up to about 7 mM. The reaction orders and the Tafel slopes were approximately the same for uninhibited and inhibited copper, indicating that the mechanism of hydrogen evolution was not changed by the presence of benzotriazole. Differential capacitances of uninhibited copper were about 28 μf/cm2, but capacitances of inhibited copper decreased with increasing inhibitor concentration approaching a limiting value of 1 μf/cm2. The adsorption of the organic inhibitor follows Langmuir adsorption behavior with an adsorption constant of 7.2 mM−1.
Quantum chemical studies on molecular conformations, energetic and intramolecular hydrogen bonding in ground and electronic excited state of (thioxosilyl) ethyleneselenol

In this work, a conformational analysis of (thioxosilyl) ethyleneselenol was performed using several computational methods, including density-functional theory (DFT) (B3LYP), MP2 and G2MP2. Harmonic vibrational frequencies were estimated at the same levels to confirm the nature of the stationary points found and also to account for the zero point vibrational energy correction. MES-1 and TES-1 conformers exhibit hydrogen bonding. This feature, although is not the dominant factor in the stability of conformers, appears to be of foremost importance to define the geometry of the molecule. Two intramolecular hydrogen bonds established between the polar groups were identified by the structural geometric parameters. These involved the thiol and selenol functional groups and were identified and characterized by the frequency shift in their stretching vibration modes. Furthermore, the excited-state properties of intramolecular hydrogen bonding have been investigated theoretically using the time-dependent DFT method. The influence of the solvent on the stability order of conformers and the strength of intramolecular hydrogen bonding was considered using the PCM (polarizable continuum model), SCI-PCM (self consistent isodensity-polarizable continuum model) and IEF-PCM (integral equation formalism-polarizable continuum model) methods. The “atoms in molecules” theory of Bader was used to analyze critical points and to study the nature of hydrogen bond in these systems. Natural bond orbital (NBO) analysis was also performed for better understanding the nature of intramolecular interactions. The calculated highest occupiedmolecular orbital and lowest unoccupied molecular orbital energies show that charge transfer occur within the molecule. Further verification of the obtained transition state structures was implemented via intrinsic reaction coordinate analysis. Calculations of the 1H NMR chemical shift at the GIAO/B3LYP/6–311++G** level of theory are also presented. GRAPHICAL ABSTRACT
Generalized Lorenz-Mie theory and applications

Many optical sizing techniques rely on particle/laser interactions. The classical Lorenz-Mie theory describing sphere/plane wave interactions is therefore misleading when designing instruments and processing data when the particle size is not small enough with respect to beam diameters. In such cases the use of the generalized Lorenz-Mie theory is required. After summarizing essential features of the generalized Lorenz-Mie theory for sphere/arbitrary wave interactions, we describe applications of the theory with some emphasis on the analysis of phase-Doppler anemometers
Liquid drop growth on a fiber

A quantitative model is described and verified to predict the growth of oil droplets by coalescence on a single nanofiber. The model considers a stream of fluid carrying many tiny droplets of a different fluid. The mechanisms by which the tiny droplets are captured by a drop growing on a fiber are considered. Different capture mechanisms are examined, including interception, Brownian motion of droplets, and vapor deposition by diffusion. It is shown that droplet interception and Brownian diffusion contribute to drop growth on nanofibers for airborne oil droplets in the size range from 100 to 1000 nm. Merging of growing drops on the fiber is also modeled and experimentally observed. © 2005 American Institute of Chemical Engineers AIChE J, 2006
The excitation of UHF signals by partial discharges in GIS

The fundamental theory of the UHF method for detecting partial discharge (PD) in gas insulated substations (GIS) is presented. The effects of position, size, current amplitude and pulse shape of the PD source on the UHF signal can be predicted using this theory. Excitation of propagating electromagnetic waves by a PD current pulse within the coaxial waveguides formed by GIS components is explained by making use of dyadic Green's functions for the electric fields of propagating modes. Experiments with a coaxial test chamber are used to verify the theoretical predictions, and comparisons are made between measured and simulated UHF signals. Some implications for the UHF measurement of PD are discussed, together with positioning and sensitivity requirements for UHF couplers. A scheme is proposed for standardizing PD measurements made using the UHF technique.
Novel Electronic and Magnetic Properties of Two‐Dimensional Transition Metal Carbides and Nitrides

Layered MAX phases are exfoliated into 2D single layers and multilayers, so‐called MXenes. Using first‐principles calculations, the formation and electronic properties of various MXene systems, M2C (M = Sc, Ti, V, Cr, Zr, Nb, Ta) and M2N (M = Ti, Cr, Zr) with surfaces chemically functionalized by F, OH, and O groups, are examined. Upon appropriate surface functionalization, Sc2C, Ti2C, Zr2C, and Hf2C MXenes are expected to become semiconductors. It is also derived theoretically that functionalized Cr2C and Cr2N MXenes are magnetic. Thermoelectric calculations based on the Boltzmann theory imply that semiconducting MXenes attain very large Seebeck coefficients at low temperatures.
CLARIFICATION OF WATERMELON (CITRULLUS LANATUS) JUICE BY MICROFILTRATION

Microfiltration of watermelon juice was conducted using stirred membrane cell in continuous mode. The experiments were conducted at operating pressures of 136.5, 204.7 and 276 kPa, and stirring speeds 1,200 rpm (Re = 1.40 × 105), 1,400 rpm (Re = 1.63 × 105) and 1,600 rpm (Re = 1.87 × 105). Permeate flux decline was analyzed using a first-order kinetic model, and correlations were developed for the steady-state polarized layer resistance with the operating conditions, e.g., transmembrane pressure difference, Reynolds number and membrane resistance. The permeate flux was calculated based on the developed correlation, and found to be in good agreement with the actual experimental flux. The change in quality parameters of clarified juice was marginal compared to that of original juice. PRACTICAL APPLICATIONS The application of membrane technology is one of the emerging areas in food industry. The major application includes fruit juice clarification and concentration. Because of the nonthermal nature of membrane separation, the juice can be clarified at room temperature and packed aseptically for a longer shelf life without the loss of its initial quality parameters. The major problem during clarification is decline in permeate flux of fruit juice with time. Identification of causes for flux decline is essential for designing of membrane modules to make the clarification process commercially viable. The quality of juice during storage is vital, and therefore, determination of variation of its physicochemical properties during storage is also important.
LANTHANIDE ION AS A CATALYST FOR INTERNUCLEOTIDE BOND FORMATION

The lanthanide ion-catalyzed oligomerization of adenosine 5′-(1-imidazolylphosphate) was performed to yield short-chained oligoriboadenylates. The effect of lanthanide ions on the synthesis of oligoriboadenylates increased nearly in the order of the atomic number: None < Nd3+ La3+ Ce3+ Pr3+ Sm3+ Eu3+ Gd3+ < Tb3+ < Dy3+ Ho3+ < Er3+ < Yb3+ < Lu3+. The total yield of the oligoriboadenylates was 49% when Lu3+ was used as a catalyst. The linkage in the resulting oligoribadenylate was mainly 2′–5′.
Process Control: As Taught vs as Practiced

After 47 years of industrial experience and regular reviews of technical papers submitted to this and other journals, the author has discovered a number of common threads in papers written by academics that are at odds with industrial practice in process control. These indicators of the university−industry gap are so consistent over the years as to indicate that the gap is not closing. They include the study of loops with minimum-phase dynamics, overemphasis on set-point response to the near exclusion of load regulation, omission of dynamics in the load path when covered at all, unrealistic economic considerations in objective functions, and a preference toward model-based control over PID control. Process models tend to be oversimplified, with little attention given to mass and energy balances and the bilinear models that they produce. Similarly, distributed dynamic models are rarely discussed, despite their predominance in mass and heat transfer. All this has led to research results left unused by indus.
MEDICAL AND BIOLOGICAL ASPECTS RELATED TO ASSESSMENT OF IMPACTS EXERTED BY RISK FACTORS

When northern territories are divided into different zones, it is conventionally done as per a geographic approach. However, according to some researchers, the issue is to be considered within a more complex approach. Experts at «Arktika» Scientific Research Center of the RAS Far East Division suggested a procedure for determining a degree of environment discomfort; the procedure included assessing several factors: natural and climatic, economic-geographic, socioeconomic ones and factors related to the environment on a territory being suitable for living. Our research goal was to assess tension coefficients of basic physiological systems and functional state of young people living in the North, in different Far East regions. We applied random sampling and examined 1,632 young males aged from 17 to 21 who permanently resided in Magadan region. Similar groups made up of Caucasian young males were examined in Susuman settlement (n = 88) and Anadyr in Chukotka Autonomous Area (n = 65). We analyzed basic functional parameters of the cardiovascular system, microcirculation, external breath functioning, gas analysis, biochemical and microelement profile of a body. Comparative analysis of all the obtained data reveal that Magadan city territory which is considered to belong to Zapolyarye (extreme climatic conditions) is no less uncomfortable, and in some relation even more uncomfortable, as per medical and biological parameters than subarctic territories in Magadan region (Susuman) or arctic zone (Anadyr, Chukotka) as it is shown by calculated discomfort coefficient. Accordingly, aggregated discomfort coefficients amounted to 3.21 arbitrary units in Magadan; 3.42 arbitrary units, in Susuman; 2.90 arbitrary units; in Anadyr (Chukotka); 0.46 arbitrary units, in Central Russia. Given all the above stated, we believe that Magadan region territory can be considered a territory with a high discomfort degree.
A Novel Integrated Approach to the Enhanced Production of Polyhydrobutyrate with Mixed Culture in Activated Sludge

Polyhydrobutyrate (PHB) production from fatty acids by activated sludge is mainly influenced by the ratio of initial substrate concentration (S0) to initial biomass concentration (X0), ratio of chemical oxygen demand to nitrogen (COD/N), and aeration strength. In this work the PHB production by activated sludge was evaluated and enhanced using an integration of the response surface methodology (RSM) and a novel machine learning method, that is, support vector regression (SVR) coupled with the accelerating genetic algorithm (AGA). The results demonstrated that the SVR−AGA model was superior over the RSM model. With the SVR−AGA approach, a maximum PHB yield of 185.48 mg PHB/g VSS under the optimum conditions of S0/X0 of 0.286, COD/N of 144, and aeration intensity 0.004 m3/(L·h) was estimated. The verification experiment confirmed that the measured optimum PHB yield was close to that estimated by using the SVR−AGA approach. This work indicates that an integration of the SVR and AGA methods was an appropriate.
Regioselective Spiroannulations of α‐Acetyl Lactones

Monocyclic spiroannulation precursors 3a−c were obtained by Michael reactions of α-acetyl lactones 6a−c with methyl vinyl ketone (7). The selective formation of either regioisomer of both β-oxo (5a−c) and δ-oxo (4a−c) lactones from 3a−c was achieved by varying the reaction conditions. The δ-oxo lactones 4a−c were obtained under basic (buffered) conditions in a pyrrolidine/AcOH system. Under acidic conditions, the annulation reaction afforded β-oxo lactones 5a−c. Byproducts 8b,c were identified to be the decomposition products of β-oxo lactones 5b and 5c by comparison with the spectra of the alcohols 10b,c derived directly from δ-oxo lactones 4b and 4c by saponification/decarboxylation. (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2003)
Anaerobic Decomposition and Denitrification during Plant Decomposition in an Organic Soil.

Nitrate concentrations in groundwater have been shown to be reduced during passage through riparian soils and a possible mechanism for this reduction is bacterial denitrifieation. For denitrification to occur there must be sufficient available C as an energy source. We examined the competition for organic substrate between microbial processes during the anaerobic decomposition of plant matter in a laboratory study. Fresh and senescent pine needles (Pinus radiata D. Don) and watercress leaves (Rorippa nasturtium-aquaticum L.Hayek) were added to an organic riparian soil, incubated anaerobically for 90 d and production of CO2 and CH4 measured. At 9-d intervals NO3 and acetylene were added to a replicate and production of CO2 , CH4 , and N2 O was followed. In the absence of NO3 , watercress produced the most CO2 and CH4 (21% of added C), followed by fresh pine needes (10%), and senescent pine needles (6%). First-order rate constants calculated for gaseous C production were 0.033 d-1 , 0.0088 d-1 , and 0.0071 d-1 for watercress, fresh, and senescent pine needles, respectively. As plant tissue became increasingly decomposed via fermentation, less N2 O and CO2 was produced following NO3 addition, presumably because the remaining plant matter was more resistant to further degradation. Denitrification and CO2 production in the watercress and fresh pine needle treatments were up to 5 times higher than that measured in the senescent pine needle treatment. As the same amount of C was added to all treatments, these results suggested that the lability of added C was of greater importance than the quantity of C added in regulating microbial response. The response of denitrifying bacteria to the addition of NO3 was rapid, even after 99 d of incubation in the absence of either NO3 or oxygen as an electron acceptor. This suggested that denitrifying bacteria could survive and compete for C in riparian soils where NO3 concentrations fluctuate.
Correlated Electrical and Optical Studies of Hybrid Argon Gas-Water Plasmas and their Application to Tooth Whitening

Radio frequency (RF) driven hybrid gaswater plasma for tooth whitening was developed and the plasma chemical reactions with de-ionized (DI) water were studied. Plasma operating conditions, such as RF input power and argon flow rate were correlated with plasma lengths. The operation of hybrid gaswater plasma changed both the electrical conductivity and pH concentration of the DI water. OH and H2O2 densities were measured to determine the dominant species generated by plasma. The major chemical reaction pathways and known rate constants are given in support of the analysis of major chemical reaction pathways. Finally, we demonstrated that the hybrid gaswater configuration achieved porcine tooth whitening.
ELECTROPHORETIC DEPOSITION OF MATERIALS

▪ Abstract The electrophoretic deposition of materials is reviewed. Numerous applications of electrophoretic deposition are described, including production of coatings, free-standing objects, and laminated or graded materials, infiltration of porous materials, and fabrication of woven fiber preforms. The preparation of electrophoretic suspensions is discussed as are a number of mechanisms of deposition that have been proposed elsewhere. In discussing the kinetics of the process, primary attention is given to the relation between the evolution of the current and the electric field strength.
Ethanol gas sensing properties of Pd-La2O3-In2O3 thick film element.

The doubly doped In2O3 thick film element, Pd–La2O3–In2O3, was found to show excellent ethanol gas sensing properties in sensitivity, selectivity and response rate, in addition to having an electric resistance low enough to be compatible with a conventional circuitry. Such properties resulted from the modifications of In2O3-based element with the dopants and the thick film structure applied.
Substrate Effect on Plasma‐Enhanced Chemical Vapor Deposited Silicon Nitride

Silicon nitride (SiN) deposited by plasma-enhanced chemical vapor deposition (PECVD) is the dielectric of choice for use in amorphous silicon thin-film transistors for active-matrix liquid crystal displays. Our nitride films deposited in a 40 MHz, coldwall PECVD system on chromium-coated glass substrates exhibit lower etch rates in buffered HF, as well as lower hydrogen contents, lower deposition rates, and higher indexes of refraction than nitride films deposited under supposedly identical conditions on bare glass. We use a simple heat-flow model to show that thermal radiation from the substrate surface in the heated susceptor/coldwall design of our deposition chamber leads to different substrate temperatures for different surface types, thus causing the substrate dependent deposition. We present SiN film data as a function of temperature and as a function of thickness to support this theory. A ditionally, the length scale over which this thermal effect is relevant, and its effect on film and device uniformity, are discussed.
Thermal degradation of poly(dimethylsilylene) and poly(tetramethyldisilylene-co-styrene)

Thermal degradation of poly(dimethylsilylene) homopolymer (PDMS) and poly(tetramethyldisilylene-co-styrene) copolymer (PTMDSS) was investigated by pyrolysis-gas chromatography and thermogravimetry (TG). PDMS decomposes by depolymerization, producing linear and cyclic oligomeric products, whereas PTMDSS decomposes by random degradation along the chain resulting in each monomeric product and various other combination products. The homopolymer was found to be much less stable than the copolymer. The decomposition mechanisms leading to the formation of various products are shown. The kinetic parameters of thermal degradation were evaluated by different integral methods using TG data. The activation energies of decomposition (E) for the homopolymer and the copolymer are found to be 122 and 181 kJ/mol, respectively, and the corresponding values of order of reaction are 1 and 1.5. The observed difference in the thermal stability and the values of the kinetic parameters for decomposition of these polymers are explained in relation with the mechanism of decomposition. © 2005 Wiley Periodicals, Inc. J Appl Polym Sci, 2006
Geomicrobiological factors that control uranium mobility in the environment: Update on recent advances in the bioremediation of uranium-contaminated sites

Understanding the behavior of uranium (U) in the environment is essential not only for the protection of aquifers from U contamination but also for predicting the fate of U and other actinides disposed of in deep geological settings. It has long been believed that the redox chemistry of U can be simply predicted by thermodynamics and that the development of a low redox potential is a sufficient condition for U reduction. However, recent studies have demonstrated that redox transformations of U are controlled by kinetic factors that are strongly influenced by microbial activity. Although abiological U oxidation proceeds efficiently under oxygenic conditions, abiological reduction of U is inhibited by the formation of negatively charged U(VI)-CO3 complexes that prevail in nature. Phylogenetically diverse microorganisms are capable of enzymatically reducing U(VI)-CO3 complexes to form U(IV)-bearing minerals such as uraninite (UO2+x). The only abiological pathway currently known for the reduction of U(VI)-CO3 complexes involves the Fe(II) monohydroxo surface complex ≡FeIIIOFeIIOH0. This complex is mainly produced by the microbial reduction of Fe(III) in natural systems. Thus, U(VI) reduction is controlled both directly and indirectly, at least in part, by microbial activity. Several mechanisms of U oxidation under anoxic conditions have been revealed recently by laboratory and field studies. U(IV) is abiologically oxidized by Fe(III) and Mn(IV) oxides. Microbial reduction of nitrate to molecular nitrogen, which occurs following the depletion of O2, produces nitrogen intermediates including nitrite (NO2−), nitrous oxide (NO), and nitric oxide (N2O). Although the nitrogen intermediates oxidize U(IV), poorly crystalline Fe(III)-oxide minerals resulting from the oxidation of aqueous Fe(II) species by the nitrogen intermediates oxidize U(IV) more efficiently than the nitrogen intermediates alone. Remarkably, the formation of Ca-U(VI)-CO3 complexes resulting from increased levels of Ca2+ and/or HCO3− leads to the reoxidation of bioreduced U(IV) under reducing conditions. These geomicrobiological factors pose challenges in manipulating and/or predicting the mobility and fate of U in complex and heterogeneous environmental settings.