The mass spectra of alkyl- and phenyl-4-imidazolin-2-ones

The mass spectra of a variety of alkyl- and aryl-4-imidazolin-2-ones have been determined and the fragmentation mechanisms have been analyzed by deuterium labelling, high resolution and metastable transitions allowing certain differentiations of positional isomers. In contrast to the benzoid systems the mass spectra of isomeric alkyl-4-imidazolin-2-ones are distinctive. The influence of the position of substituents is demonstrated by phenyl-4-imidazolin-2-ones establishing an exact prediction of fragmentation pathways. Fragment ions (e.g. [M-HNCO].⁺) which are the result of rearrangement processes were excluded for structure determinations. The ion structures involved were elucidated by collisional activation comparing model ions. Alkyl-phenyl-4-imidazolin-2-ones give almost identical mass spectra, but the positional isomers can easily be distinguished by different fragmentation patterns in both metastable and collisional activation spectra of the molecular ions.     

Analysis of Multi-Product Kanban Systems with State-Dependent Setups and Lost Sales

We propose a decomposition-based approximation method that generates fairly accurate estimates for steady-state performance measures of a kanban-controlled production system. The manufacturing facility of this system can process items of several different products. Setup and processing times are assumed to be exponentially distributed. Customers arrive according to mutually independent Poisson processes. A customer whose demand cannot be met from stock leaves the system and satisfies his demand elsewhere (lost sales). The manufacturing facility processes items of a product until a target inventory level given by the number of kanbans has been reached. Then the manufacturing facility is set up for the next product according to a fixed setup sequence if the next product's inventory level is below target. Otherwise, this product is skipped (cyclic-exhaustive processing with state-dependent setups). The manufacturing facility idles when the inventory levels of all products are at their target levels.     

Determination of blood glucose parameter from human blood serum by using a quartz crystal microbalance sensor coated with phthalocyanines compounds

Determining the blood glucose level is important for the prevention and treatment of diabetes mellitus. We developed a sensor system using Quartz Crystal Microbalance (QCM) to determine the blood glucose level from human blood serum. This study consists of two experimental stages: artificial glucose/pure water solution tests and human blood serum tests. In the first stage of the study, the QCM sensor with the highest performance was identified using artificial glucose solution concentrations. In the second stage of the study, human blood serum measurements were performed using QCM to determine blood glucose levels. QCM sensors were coated with phthalocyanines (Pcs) by jet spray method. The blood glucose values of 96 volunteers, which ranged from 71 mg/dL to 329 mg/dL, were recorded. As a result of the study, human glucose values were determined with an average error of 3.25%.     

High-resolution OPO spectroscopy of Si2C3 at 5 μm: Observation of hot band transitions associated with ν3

Close inspection of the ν₃ fundamental vibrational mode of Si₂C₃ observed recently (Krieg et al., Rev. Sci. Instrum. 82 (2011) 063105) reveals the presence of another weak mode of which more than 40 rovibrational transitions have now been analyzed. Based on comparison against molecular parameters from high-level quantum chemical calculations this new series of lines is identified as the (ν₃+ν₇)-ν₇ hot band.     

Density functional theory study with and without COSMO of H2SO4 reactions in an aqueous environment for metal extraction

In a recent study investigating the suitability of solvent extraction (SX) for the separation of Ta and Nb, it was shown that speciation data would be required to help explain the data obtained. As traditional speciation techniques cannot be readily applied for Ta and Nb, it was decided to determine the suitability of molecular modeling for this purpose. During the SX experiments the aqueous phase consisted of sulfuric acid (H₂SO₄), water, and metal species. In this study density functional theory (DFT) modeling was used to calculate the formation energy of five possible reactions of H₂SO₄ and H₂O. Different functional and basis set combinations were compared as well as the effect of infinite dilution by using the conductor-like screening model (COSMO), which simulates infinite dilution of solvents of varying polarity and includes the short-range interactions of the solute particles. The results obtained were used to determine whether it is possible to predict the reactions and mechanism when H₂SO₄ and H₂O interact during SX. According to the results, the deprotonation of H₂SO₄ was endothermic in a 1:1 acid–water ratio, while being both exothermic in the 1:5 and 1:10 acid–water ratio forming HSO₄⁻ and SO₄²⁻ respectively. Furthermore, it was seen that the hydration and dehydration of H₂SO₄ in a bulk H₂O solution was a continuous process. From the energy calculations it was determined that although the H₂SO₄●H₂O, HSO₄⁻●H₂O, and H₂SO₄●2H₂O species could form, they would most likely react with H₂O molecules to form HSO₄⁻, H₃O⁺, and H₂O. © 2018 Wiley Periodicals, Inc.     

First Synthesis of Highly Chemiluminescent Benzo[b]furan‐2(3H)‐ones Bearing a Urea Substructure

A series of benzo[b]furan‐2(3H)‐ones (coumaran‐2‐ones) bearing a urea substructure, namely derivatives of 3‐(aminocarbonylamino)benzo[b]furan‐2(3H)‐one, was prepared for the first time. The accessibility of these compounds through an electrophilic α‐amidoalkylation approach of phenols (Tscherniac–Einhorn reaction) in the key step as well as the chemiluminescence (CL) properties of the desired compounds are strongly dependent on the substitution patterns at the urea moiety. Competing reaction pathways are discussed and an improved one pot synthetical approach of also general interest is presented. In conclusion, especially N,N‐dialkylaminocarbonylamino‐derivatives of benzo[b]furan‐2(3H)‐ones exhibit a strong flash like blue CL upon treatment with bases such as 1,8‐diazabicyclo[5.4.0]undec‐7‐ene (DBU) in the presence of oxygen or hydrogen peroxide. Comparative physico‐chemical investigations revealed that novel compounds outperform their urethane‐analogues in terms of CL‐intensity and the speed of the decay making them potentially useful as new tools for CL‐based applications on the short time scale.     

A qualocation method for parabolic partial differential equations

In this paper a qualocation method is analysed for parabolicpartial differential equations in one space dimension. Thismethod may be described as a discrete H¹-Galerkin method inwhich the discretization is achieved by approximating the integralsby a composite Gauss quadrature rule. An O (h^4-i) rate of convergencein the W^i.p norm for i = 0, 1 and 1 p is derived for a semidiscretescheme without any quasi-uniformity assumption on the finiteelement mesh. Further, an optimal error estimate in the H² normis also proved. Finally, the linearized backward Euler methodand extrapolated Crank-Nicolson scheme are examined and analysed.     

Development of a new standard laboratory protocol for estimation of the field attenuation of hearing protection devices: sample size necessary to provide acceptable reproducibility

The mandate of ASA Working Group S12/WG11 has been to develop "laboratory and/or field procedure(s) that yield useful estimates of field performance" of hearing protection devices (HPDs). A real-ear attenuation at threshold procedure was selected, devised, tested for one earmuff and three earplugs via an interlaboratory study involving five laboratories and 147 subjects, and incorporated into a new standard that was approved in 1997 [Royster et al., "Development of a new standard laboratory protocol for estimating the field attenuation of hearing protection devices. Part I. Research of Working Group 11, Accredited Standards Committee S 12, Noise," J. Acoust. Soc. Am. 99, 1506-1526; ANSI, S12.6-1997, "American National Standard method for measuring real-ear attenuation of hearing protectors" (American National Standards Institute, New York, 1997)]. The subject-fit methodology of ANSI S12.6-1997 relies upon listeners who are audiometrically proficient, but inexperienced in the use of HPDs. Whenever a new method is adopted, it is important to know the effects of variability on the power of the measurements. In evaluation of protector noise reduction determined by experimenter-fit, informed-user-fit, and subject-fit methods, interlaboratory reproducibility was found to be best for the subject-fit method. Formulas were derived for determining the minimum detectable difference between attenuation measurements and for determining the number of subjects necessary to achieve a selected level of precision. For a precision of 6 dB, the study found that the minimum number of subjects was 4 for the Bilsom UF-1 earmuff, 10 for the E.A.R Classic earplug, 31 for the Willson EP100 earplug, and 22 for the PlasMed V-51R earplug.