Synthesis and Biological Activity of New Aminophosphabetaines

Russian Journal of General Chemistry - Aminophosphabetaines, i.e., isobutyl {[alkyl(dimethyl)ammonio]methyl}phosphonates with higher alkyl substituents at the nitrogen atom, were obtained by a...     

Spectral Modeling of Difference-Frequency Generation in the Case of Two-Frequency Interaction of Ultrasound Waves

Acoustical Physics - A spectral algorithm is considered for describing nonlinear generation of an acoustic wave of difference frequency formed as the interaction of two high-intensity pump waves...     

Sensitive CE-MS method for monitoring of riociguat and desmethylriociguat levels in human serum

Riociguat is novel antihypertensive drug for treatment of pulmonary hypertension. As such, it is still being tested in many clinical and pharmacokinetic trials. Existing methods that determine serum riociguat and desmethylriociguat (DMR) are based solely on liquid chromatography with mass spectrometry. Therefore, we present a novel capillary electrophoresis with mass spectrometry method (CE-MS) for their determination in human serum as alternative method for ongoing trials. Complete resolution of both analytes was achieved by means of pH optimization of ammonium formate background electrolytes that are fully compatible with ESI/MS detection. Simple liquid-liquid extraction was used as sample pretreatment. The calibration dependence of the method was linear (in the range of 10–1000 ng/mL), with adequate accuracy (90.1–114.9%) and precision (13.4%). LOD and LOQ were arbitrarily set at 10 ng/mL for both analytes. Clinical applicability was validated using serum samples from patients treated with riociguat in pharmacokinetic study and the results corresponded with reference HPLC-MS/MS values. Capillary electrophoresis proved to be sensitive and selective tool for the analysis of riociguat and DMR.     

A Framework for Characterizing Structural Uncertainty in Large-Eddy Simulation Closures

Motivated by the sizable increase of available computing resources, large-eddy simulation of complex turbulent flow is becoming increasingly popular. The underlying filtering operation of this approach enables to represent only large-scale motions. However, the small-scale fluctuations and their effects on the resolved flow field require additional modeling. As a consequence, the assumptions made in the closure formulations become potential sources of incertitude that can impact the quantities of interest. The objective of this work is to introduce a framework for the systematic estimation of structural uncertainty in large-eddy simulation closures. In particular, the methodology proposed is independent of the initial model form, computationally efficient, and suitable to general flow solvers. The approach is based on introducing controlled perturbations to the turbulent stress tensor in terms of magnitude, shape and orientation, such that propagation of their effects can be assessed. The framework is rigorously described, and physically plausible bounds for the perturbations are proposed. As a means to test its performance, a comprehensive set of numerical experiments are reported for which physical interpretation of the deviations in the quantities of interest are discussed.     

Statistical Model of the Explosive Fragmentation of a Ring

A model of the explosive fragmentation of a thin ring is developed which takes into account the statistical dispersion of the relative fracture deformation along the length of the ring. A formula is proposed for calculating the velocity of the boundary of the region near a plastic rupture in which the plastic flow of the ring material ceases. Methods for the numerical and analytical calculation of the average number of fragments of the ring are developed. The calculation results are compared with available experimental data.     

An Object-Based Shale Permeability Model: Non-Darcy Gas Flow,Sorption, and Surface Diffusion Effects

Shale samples consist of two major components: organic matter (OM) and inorganic mineral component (iOM). Each component has its distinct pore network topology and morphology, which necessitates generating a model capable of distinguishing the two media. We constructed an object-based model using the OM and iOM composition of shale samples. In the model, we integrated information such as OM population and size distribution, as well as its associated pore-size distribution. For the iOM part, we used mineralogy and pore-size information derived from X-ray diffraction, scanning electron microscopy, and nitrogen sorption measurements. Our proposed model results in millimeter-scale 2D realizations of shale samples by honoring OM and mineral types, their compositions, shapes, and size distributions. The model can capture heterogeneities smaller than 1 mm. We studied the effects of different gas flow processes and found that Knudsen diffusion and gas slippage dominate the flow, but surface diffusion has little impact on total gas flow.