Miracle-dz/UniFAR-FTUs huggingface dataset:
Structures in the energy dependence of the rate constant for ketene isomerization

The isomerization of highly vibrationally excited and rotationally cold ketene has been investigated by monitoring the 12CO and 13CO dissociation products following laser excitation of jet‐cooled 12CH2 13CO, 13CH2 12CO, and 12CD2 13CO. The rate constants for the reactions 12CH2 13CO⇄13CH2 12CO and 12CD2 13CO⇄13CD2 12CO are reported as a function of energy with a resolution of 1 cm−1. The rate constants exhibit pronounced peaks as a function of energy near the reaction threshold. This structure is attributed to quasistable motion along the reaction coordinate in the vicinity of the isomerization transition state.
Surfactant Adsorption : A Revised Physical Chemistry Lab

Many physical chemistry lab courses include an experiment in which students measure surface tension as a function of surfactant concentration. In the traditional experiment, the data are fit to the Gibbs isotherm to determine the molar area for the surfactant, and the critical micelle concentration is used to calculate the Gibbs energy of micelle formation. In the experiment described here, students fit their data to the Szyszkowski equation, allowing them to also calculate the Gibbs energy of surface adsorption. In addition, we use this experiment to introduce nonlinear custom curve fitting.
Metal-Free Hydrogenation of N-Based Heterocycles

Metal-free hydrogenation of substituted pyridines, quinolines, and several other N-heterocycles is achieved upon treatment of the nitrogen-based Lewis base with an equivalent of the Lewis acid B(C6F5)3 and H2 (4 atm) at 115 °C, to afford the ammonium-[HB(C6F5)3] salts of the reduced N-heterocycles.
Enhancement of Thermoelectric Figure of Merit by the Insertion of MgTe Nanostructures in p‐type PbTe Doped with Na2Te

The thermoelectric properties of crystalline melt‐grown ingots of p‐type PbTe–xMgTe (x = 1–3 mol%) doped with Na2Te (1–2 mol%) were investigated over the temperature range of 300 K to 810 K. While the powder X‐ray diffraction patterns show that all samples crystallize in the NaCl‐type structure with no MgTe or other phases present, transmission electron microscopy reveals ubiquitous MgTe nanoprecipitates in the PbTe. The very small amounts of MgTe in PbTe have only a small effect on the electrical transport properties of the system, while they have a large effect on thermal transport significantly reducing the lattice thermal conductivity. A ZT of 1.6 at 780 K is achieved for the PbTe containing 2% MgTe doped with 2% Na2Te.
First measurement of prenucleation molecular clusters

The molecular cluster ions HSO4−(H2SO4)n−1 corresponding to the neutral species (H2SO4)n for n=3 to 8 have been observed using a transverse chemical ionization scheme located inside a cooled flow tube. The contribution of ion-molecule clustering reactions was ascertained and readily separated from the ionization of the neutral clusters. The presence of the clusters were strongly dependent on temperature and humidity. Ratios of successive clusters thought to be representative of steady-state are reported.
Algorithmic support for automated planning boards

• A submitted manuscript is the author's version of the article upon submission and before peer-review. There can be important differences between the submitted version and the official published version of record. People interested in the research are advised to contact the author for the final version of the publication, or visit the DOI to the publisher's website. • The final author version and the galley proof are versions of the publication after peer review. • The final published version features the final layout of the paper including the volume, issue and page numbers.
Determination of oxygen concentrations by luminescence quenching of a polymer-immobilized transition-metal complex

Oxygen quenching of the luminescence of the tris(4,7-diphenyl-1,10-phenanthroline)ruthenium(II) perchlorate immobilized in a silicone rubber is shown to be an accurate and precise method for measuring oxygen concentrations in solutions and in the gas phase. Quenching can be quantitated by either lifetime or intensity quenching measurements. Aqueous strong acids, bases, complexing agents, oxidants, and reductants do not penetrate the hydrophobic polymer and, therefore, do not affect the response. Gaseous interferents, such as H/sub 2/S, anesthetic gases (e.g., N/sub 2/O, halothane), and fluorocarbons do not affect the response. Chlorine and especially SO/sub 2/ are strong, but fully reversible, interferents. A system was developed with a response time of less than 0.2 s, which is adequate for the monitoring of breathing subjects.
Controlled and Reversible Aggregation of Biotinylated Gold Nanoparticles with Streptavidin

Biotinylated gold nanoparticles were prepared by using a two-step surface modification procedure. First, a carboxyl-terminated alkanethiol was chemisorbed onto the surface of gold nanoparticles in the presence of a stabilizing agent. Subsequently, the carboxyl groups were reacted with (+)-biotinyl-3,6,9,-trioxaundecanediamine and 2-(2-aminoethoxy)ethanol. This procedure resulted in stable, ligand-modified gold nanoparticles. Upon interaction with streptavidin, the biotinylated gold nanoparticles aggregated by means of specific biomolecular recognition. Their aggregation was studied by optical absorption spectroscopy. Controlled aggregation of biotinylated gold nanoparticles resulted in a shift in the surface plasmon resonance peak and broadening of the absorption spectrum of the nanoparticles. The spectral changes were used to assess the extent of aggregation. Aggregation was found to be dependent on the concentrations of streptavidin, biotinylated gold nanoparticles, and the surface mole fraction of biot.
Energetics of strain-induced conformational transitions in polymethylene chains

Deformation potentials have been calculated for highly extended polymethylene chains containing simple torsional defects. The calculations were performed by using molecular mechanics techniques. The deformation potentials show abrupt discontinuities, which have been identified as gauche-trans transitions of chains containing strained defects into chains in the fully extended zigzag form. The reverse trans- gauche transition was observed during compression of all-trans chains. The observed discontinuity in the conformational transition is a direct consequence of the input of mechanical energy into the torsional angles and also into the bond lengths and bond angles in the chain. The transition point imposes a limit on the amount of energy stored in chains containing defects; the energy is fully recovered at the transition. It is suggested that abrupt conformational transitions may occur upon drawing crystalline and glassy polymers as a mechanism of avoiding large translational movements of atoms under the conditions of strong constraints from neighboring chains. The Hookean behavior of single chains containing a conformational defect was tested and the effect of this defect on the chain modulus was estimated.
Disorientation between any two lattices

The concept of disorientation, previously used for studying the statistical distribution of the relative orientation of identical cubic crystals, is defined in this work for any two lattices. Using the proposed definition, an algorithm is presented, allowing all the known relative orientations between the two lattices to be conveniently classed. As an example, a unified classification of the numerous mutual orientations of the Al and CuAl2 crystals is suggested. The unit quaternion method used by Grimmer [Acta Cryst. (1974), A30, 685-688] for identical cubic lattices is here proved efficient for discussing the pair axis/angle disorientations in more complicated cases: cubic 1/cubic 2; tetragonal 1/tetragonal 2; hexagonal 1/hexagonal 2; cubic/tetragonal; cubic/orthorhombic and cubic/hexagonal. The general expressions of equivalent quaternions are given for any point group of lattice 1 or lattice 2.
CORROSION BEHAVIOR OF 18% Ni M250 GRADE MARAGING STEEL UNDER WELD-AGED CONDITION IN SULFURIC ACID MEDIUM

The corrosion behavior of 18% Ni M250 grade maraging steel under weld-aged condition was investigated in sulfuric acid medium of different concentrations (0.1–2 M) at different temperatures (30°–60°C). Electrochemical measurements were carried out using the potentiodynamic polarization technique and electrochemical impedance spectroscopy (EIS). The results showed an increase in the corrosion rate with the increases in temperature as well with increase in the concentration of the corrosion medium. The results obtained from the Tafel extrapolation technique and electrochemical impedance spectroscopy were in good agreement. Activation parameters were evaluated using the Arrhenius equation and transition state equation. The surface morphology of the corroded specimen was compared with that of the un-corroded sample by using scanning electron microscopy (SEM).
Crystal Structures of 1-Hydroxyimidazole and Its Salts

The crystal structures of 1-hydroxyimidazole and four protic salts (chloride, bromide, sulfate, nitrate) thereof were determined. The molecular geometries (bond lengths and angles) of the free base and the salts were compared. Hydrogen bonding patterns were studied, and OH…N, OH…Cl, OH…Br, OH…O, NH…Cl, NH…Br, and NH…O interactions were identified. Hirshfeld surface analysis gave quantitative insight into these interactions.
What is the Barrier for Tunneling Through Alkyl Monolayers? Results from n‐ and p‐Si–Alkyl/Hg Junctions

Current transport by tunneling through molecular devices is thought to be dominated by the height and width of the barrier(s) resulting from the presence of molecules between the electrodes. To a first approximation, the barrier height in metal/molecule junctions is given by the energy difference be-tween the Fermi level of the electrode and the closest molecular energy levels, the highest occupied molecular orbital (HOMO) and/or the lowest unoccupied molecular orbital (LUMO). For semiconductor/molecule junctions, the corresponding barrier height is the energy difference between the edge of the conduction or valence band and the LUMO or HOMO, respectively, depending on the semiconductor doping type, and can be tuned by changing the semiconductor doping type. [1] Experimentally the position of the molecules’ HOMO and LUMO relative to the electrodes’ Fermi level or band edges can be determined using ultraviolet photoemission spectroscopy (UPS) and inverse photoemission spectroscopy (IPES) measurements. Therefore, the tunneling-barrier height through a molecular layer can, in principle, be deduced by using this method. [2] Here, we compare and analyze the electronic transport through alkyl chains, C n H 2 n +1 with n = 12, 14, 16, and 18, bound directly to p-or n-Si, via C–Si bonds, and contacted by Hg to form Si–alkyl/Hg junctions. In these molecular junctions the alkyl chains are connected via the same Si–C bonds to either nor p-Si, with presumably the same amount of charge transfer between the molecule and the electrode as a result of this bond formation. This feature allows us to isolate and ascertain the effect of the electrode Fermi-level position on charge transport through the junction.
The linear electro-optic coefficients of meta-nitroaniline

Measurements of the three unclamped principal-axis electro-optic coefficients of meta-nitroaniline are reported. One of these, r33, is the largest yet found in a purely nonferroelectric crystal. Some consideration is given to the electro-optic modulator configurations which could operate profitably using this single coefficient.
Excellent Cycle Life of Lithium‐Metal Anodes in Lithium‐Ion Batteries with Mussel‐Inspired Polydopamine‐Coated Separators

The excellent energy density and cycle life of lithium-ion batteries (LIBs) have played critical roles in the rapid growth of mobile electronic devices, including cellular phones, laptop computers and MP3 players. [ 1 , 2 ] Beyond these small-scale electronic devices, LIB applications are expected to expand further into large-scale applications such as electric vehicles (EVs) and utility grids. Signifi cantly, these applications are directly related to future energy and environmental issues. In particular, the emergence of various types of EV can address a large portion of the energy and environmental issues, represented by increased carbon dioxide (CO 2 ) emission, anomalous climate change and depletion of petroleum reserves, because vehicles consume considerable amounts of petroleum. For instance, in the case of the United States, vehicles account for about 30% of the total CO 2 emissions. [ 3 , 4 ] In order to realize the emergence of various types of EV, however, the LIB performance needs to be improved signifi cantly, particularly in terms of energy density and cycle life. In practice, the LIB energy density for EVs is directly associated with the driving distance per charge and, thus, is a critical factor for their wider propagation into the market. Nonetheless, the progress of improving the LIB energy density has been slow, and indeed, recently, the actual value of the energy density has been saturated, primarily due to a limited electrode-material pool, and, more specifi cally, the limited capacities of cathode materials. [ 5–7 ] While novel, high-capacity anode materials, including silicon, [ 8 , 9 ] tin [ 10 ] and various metal oxides, [ 11 , 12 ] have demonstrated decent performance, cathode
3D-CFD SIMULATION AND NEURAL NETWORK MODEL FOR THE j AND f FACTORS OF THE WAVY FIN-AND-FLAT TUBE HEAT EXCHANGERS

A three dimensional (3D) computational fluid dynamics (CFD) simulation and a neural network model are presented to estimate the behaviors of the Colburn factor (j) and the Fanning friction factor (f) for wavy fin - and - flat tube (WFFT) heat exchangers. Effects of the five geometrical factors of fin pitch, fin height, fin length, fin thickness, and wavy amplitude are investigated over a wide range of Reynolds number (600<Re<7000). The CFD simulation results express that the geometrical parameters of wavy fins have significant effects on the j and f factors as a function of Reynolds number. The computational results have an adequate accuracy when compared to experimental data. The accuracy of the calculations of the j and f factors are evaluated by the values of the absolute average relative deviation (AARD), being respectively 3.8% and 8.2% for the CFD simulation and 1.3% and 1% for the neural network model. Finally, new correlations are proposed to estimate the values of the j and f factors with 3.22% and 3.68% AARD respectively.
Sequential subspace change point detection

Abstract We consider the online monitoring of multivariate streaming data for changes that are characterized by an unknown subspace structure manifested in the covariance matrix. In particular, we consider the covariance structure changes from an identity matrix to an unknown spiked covariance model. We assume the postchange distribution is unknown and propose two detection procedures: the largest-eigenvalue Shewhart chart and the subspace-cumulative sum (CUSUM) detection procedure. We present theoretical approximations to the average run length (ARL) and the expected detection delay (EDD) for the largest-eigenvalue Shewhart chart and provide analysis for tuning parameters of the subspace-CUSUM procedure. The performance of the proposed methods is illustrated using simulation and real data for human gesture detection and seismic event detection.
Study of the bromide oxidation by bromate in zwitterionic micellar solutions

The redox reaction Br− + BrO3− has been studied in aqueous zwitterionic micellar solutions of N-tetradecyl-N, N-dimethyl-3-ammonio-1-propanesulfonate, SB3-14, and N-hexadecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate, SB3-16. A simple expression for the observed rate constant, kobs, based on the pseudophase model, could explain the influences of changes in the surfactant concentration on kobs. The kinetic effect of added NaClO4 on the reaction rate in SB3-14 micellar solutions has also been studied. They were rationalized by considering the binding of the perchlorate anions to the sulfobetaine micelles and their competition with the reactive bromide ions for the micellar surface. © 2000 John Wiley & Sons, Inc. Int J Chem Kinet 32: 388–394, 2000
Control of the Magnetic and Optical Properties in Molecular Compounds by Electrochemical, Photochemical and Chemical Methods

The electrochemical, photochemical and chemical control of the magnetic properties in molecular compounds is described. The preparation of various thin films of CrCr and FeFe Prussian blue on a conducting electrode allowed us to control the magnetic properties by varying the oxidation state of the component metals. The magnetic properties of CrCr Prussian blue show that the critical temperature and coercive field can be drastically modified by electrochemical treatment. That is, the compound, CrII1.29CrIII0. 14[CrIII(CN)6] has ferrimagnetic properties with Tc (critical temperature) = 240 K and Hc (coercive field) = 25 G, while the reduced form, KCrII1.29CrIII0. 14[CrII(CN)6], has Tc = 100 K and Hc = 220 G. Similarly, it was found that the critical temperature of FeFe Prussian blue shifts continuously from paramagnetic to magnetic with Tc = 12 K. These changes can be expressed as K4FeII4[FeII(CN)6]3 (paramagnetic) ←→ FeIII4[FeII(CN)6]3 (ferromagnetic, Tc = 4.5 K) + 4 K+ + 4e− and FeIII4[FeII(CN)6]3 (ferromag.
Active control of wetting using applied electrical potentials and self-assembled monolayers

We have used applied electrical potentials, in combination with self-assembled monolayers (SAMs) of alkanethiolates supported on gold films, to control the wettability of a surface over wide ranges. A surface can be transformed from nonwetting to wetting, or the reverse, with time constants of seconds. The method is based on a competition between reductive electrochemical desorption of a hydrophobic SAM and its re-formation from alkanethiol in solution. Self-assembled monolayers formed from either CH 3 (CH 2 ) 15 SH or CH 3 (CH 2 ) 2 SH were hydrophobic (80 o <θ<110 o , θ=contact angle) toward aqueous solutions of electrolyte at neutral potentials but became hydrophilic (θ∼10 o ) at reducing potentials (E<-1.3 V vs Ag wire): Contact angles of aqueous solutions containing CH 3 (CH 2 ) 2 SH returned to their initial values (θ∼80 o ) after the reducing potentials were removed. Because the change in wettability was dependent on the structure of the organic molecule in the monolayer, it was possible to prepare patterned SAMs in which certain regions were transformed from hydrophobic to hydrophilic by changing potential, while other regions were inert
The Consequences of Interface Mixing on Organic Photovoltaic Device Characteristics

Organic bulk‐heterojunction solar cells are being developed as a low‐cost alternative to inorganic photovoltaics. A key step to producing high‐efficiency bulk‐heterojunction devices is film curing using either heat or a solvent atmosphere. All of the literature examining the curing process have assumed that improvement of the bulk‐heterojunction morphology is the reason for the increased filling factor, short‐circuit current density, and efficiency following heat or solvent treatment. We show in this article that heat treatment causes the donor polymer (P3HT) and polymer electrode (PEDOT:PSS) to mix physically to form an interface layer. This interface layer is composed of a mixture of P3HT and PSS in which the P3HT is oxidized to P3HT+. This mixed layer affects the open‐circuit voltage and compensation voltage by limiting the dark current. This result implies that a simplistic description of the P3HT/PEDOT:PSS contact as a sharp interface between bulk P3HT and bulk PEDOT:PSS cannot adequately capture its electrical characteristics.
Regulation of hemin peroxidase catalytic activity by arsenic-binding aptamers for the colorimetric detection of arsenic(III)

The catalytic activity of higher concentration of hemin can be temporarily inhibited by arsenic-binding aptamers, and it will recover in the presence of As(III) due to the exhaustion of aptamers, so the subsequent TMB molecules can be oxidized thoroughly and cause a remarkable increase of absorbance value at 442 nm, which enables the colorimetric detection of As(III) with high selectivity and a detection limit of 6 ppb.
CONVECTIVE TRANSPORT OF AMMONIUM WITH NITRIFICATION IN SOIL

Dispersion equations with first-order reaction rates for nitrogen transformations were applied to describe the convective transport of NH4+ with nitrification and denitrification in soil. The equations describing the concentrations of NH4+, NO2− and NO3− as functions of position, time, rate constants, average solution velocity and the distribution coefficient of NH4+ between soil and soil solution were obtained. Several values of parameters were chosen to obtain the concentration profiles of NH4+, NO2− and NO3− along the soil column at several times. Steady-state concentration profiles and the time required to attain the steady state are discussed.
Spectrophotometric Determination of Copper in Natural Waters and Pharmaceutical Samples with Chloro(Phenyl) Glyoxime

A simple method for the determination of trace amounts of copper by spectrophotometry is described based on the formation of the copper-chloro-(phenyl) glyoxime complex. The molar absorptivities of the complexes at pH 4.0 at 290.5 nm were 0.8 10 4 l/mol cm. Optimal conditions such as reagent amounts and pH forthecopperdeterminationwerereported.Theeffectsoftheforeignionswerealsoinvestigated. Themethod was successfully applied for determinations of copper in some natural waters and pharmaceutical samples.
TITANIA DERIVED FROM COMBINED CHEMICAL AND THERMAL TREATMENTS OF TITANIUM: IN VITRO APATITE FORMING ABILITY

Chemical treatment of a Ti substrate with 6 mass% H2O2 and subsequent thermal treatment yielded surface titania gel with enhanced ability of spontaneous in vitro deposition of apatite or bioactivity. We examined the effects of the chemical treatment time and the concentration and pH of the H2O, solutions on both the formation of titania gel and in vitro bioactivity. The optimum treatments consisted of 6 mass% H2O2 treatment at 60•Ž for 3-6 h and subsequent thermal treatment at 400•Ž for 1 h. The formation of the titania gel layer proceeded in a pH range of 4 to 4.6, while the corrosion of the titania gel layer was enhanced at a pH below 4.3. The reactions between the titanium substrates and H2O2 involved the oxidation of titanium, titania gel formation and Ti (IV) dissolution. The optimized chemical and thermal treatments(CHT method) were applicable for providing a Ti mesh screen with high in vitro apatite-forming ability as well as Ti plates with or