A mode split,Godunov‐type model for nonhydrostatic,free surface flow

A previously developed model for nonhydrostatic, free surface flow is redesigned to improve computational efficiency without sacrificing accuracy. Both models solve the Reynolds averaged Navier–Stokes equations in a fractional step manner with the pressure split into hydrostatic and nonhydrostatic components. The hydrostatic equations are first solved with an approximate Riemann solver. The hydrostatic solution is then corrected by including the nonhydrostatic pressure and requiring the velocity field to obey the incompressibility constraint. The original model requires the solution of a Riemann problem at every cell face for each vertical layer of cells, which is computationally expensive. The redesigned model instead solves the shallow water (long wave) equations for the hydrostatic solution. Vertical shear is computed by subtracting the shallow water equations from the full three dimensional equations, which removes the hydrostatic thrust terms. Therefore, the required fluxes may be more efficiently computed with velocity based upwind differencing rather than solving a Riemann problem in each vertical layer of cells. This approach is termed mode splitting and has been used in hydrostatic coastal and ocean circulation models, but not surf zone models. Numerical predictions are compared with analytical solutions and experimental data to show that the mode split model is as accurate as the original model, but requires significantly less computational effort especially for large numbers of cell layers. Published 2014. This article is a U.S. Government work and is in the public domain in the USA.     

Capillary zone electrophoresis of lipoarabinomannan by multi-layered concentration

The present article describes a capillary zone electrophoresis method which relies on a multilayered water-alkali solvent stacking with online ionization to enhance detection of mannose, arabinose, and their oligosaccharides, which are used as the migration profile standards but are also the distinctive structural components of lipoarabinomannan. Lipoarabinomannan is detected in patients having tuberculosis. The capillary electrophoresis method with ionization of the whole saccharides without degradation in alkaline solution inside the capillary is based on the structural deprotonation of the molecules under ultrahigh pH conditions. The validation of the capillary electrophoresis parameters revealed that the 15-fold electrolyte–water-injection plug allowed detection of one-third lower concentrations than detected without online concentration. For the first time, the better detectability was seen especially for highly polymerized, but otherwise poorly ionized, arabinooctaose. The applicability of the method for detecting whole large biological saccharide complexes was confirmed by the glycolipid lipoarabinomannan. For the first time also, the migration of the indestructible lipoarabinomannan was detected together with oligosaccharides used representing the capping units, namely mannose, mannobiose, and mannotriose. The myo-inositol-phosphate-lipid unit was seen to migrate separately from the arabinomannan, since it was hydrolyzed from one lipoarabinomannan product under alkaline conditions in capillary electrophoresis.     

Optimization of capillary zone electrophoresis parameters for selenium speciation

The behaviour of four biologically relevant selenium compounds (Se(VI), Se(IV), selenomethionine and selenocystine) in capillary zone electrophoresis (CZE) was investigated. Parameters which affect the separation, detection and sample introduction were investigated to improve the sensitivity of the analysis. Short-term repeatability was evaluated and detection limits were found to be in the g·l^–1 range.     

Modulating dopant segregation in floating-zone silicon growth in magnetic fields using rotation

The feasibility of modulating dopant segregation using rotation for floating-zone silicon growth in axisymmetric magnetic fields is investigated through computer simulation. In the model, heat and mass transfer, fluid flow, magnetic fields, melt/solid interfaces, and the free surface are solved globally by a robust finte-volume/Newton's method. Different rotation modes, single- and counter-rotations, are applied to the growth under both axial and cusp magnetic fields. Under the magnetic fields, it is observed that dopant mixing is poor in the quiescent core region of the molten zone, and the weak convection there is responsible for the segregation. Under an axial magnetic field, moderate counter-rotation or crystal rotation improves dopant uniformity. However, excess counter-rotation or feed rotation alone results in more complicated flow structures, and thus induces larger radial segregation. For the cusp fields, rotation can enhance more easily the dopant mixing in the core melt and thus improve dopant uniformity.     

Separation and purification of harmine and harmaline from Peganum harmala using pH-zone-refining counter-current chromatography

pH-zone-refining counter-current chromatography was successfully applied to the separation of alkaloids from a crude extract of Peganum harmala L. using a multilayer coil planet centrifuge. The experiment was performed with a two-phase solvent system composed of methyl tert-butyl ether/THF/water (2:2:3 by volume) where triethylamine (10 mM) was added to the upper organic stationary phase as a retainer and hydrochloric acid (5 mM) to the aqueous mobile phase as an eluter. From 1.2 g of the crude extract, 554 mg harmine and 325 mg harmaline were obtained each with a purity of over 96% as determined by HPLC. The structures of the isolated compounds were identified by electron ionization MS (EI-MS), (1)H NMR, and (13)C NMR.     

Electrokinetic supercharging for highly efficient peptide preconcentration in capillary zone electrophoresis

Electrokinetic supercharging has been integrated in CZE for the development of a highly sensitive methodology for protein tryptic digest analysis. A careful choice of the experimental conditions led to sensitivity enhancement factors between 1000 and 10,000 whilst maintaining a satisfactory resolution. Peptides in the low nanomolar concentration range have been detected despite the use of the poorly sensitive UV absorbance detection mode. The buffer system used in this study is fully suitable for coupling CE to MS.     

Use of quasi-isoelectric buffers to limit protein adsorption in capillary zone electrophoresis

The use of quasi-isoelectric buffers consisting of narrow pH cuts of carrier ampholytes (NC) has been investigated to limit protein adsorption on capillary walls during capillary zone electrophoresis experiments. To quantify protein adsorption on the silica surface, a method derived from that of Towns and Regnier has been developed. alpha-Lactalbumin (14 kDa, pI 4.8) and alpha-chymotrypsinogen A (25 kDa, pI 9.2) have been used as model proteins. Acidic narrow pH cuts of carrier ampholytes (NC, pH 3.0) obtained from fractionation of Serva 4-9 carrier ampholytes were used as BGE in bare-silica capillaries, and allowed to decrease significantly protein adsorption, as compared to experiments performed with classical formate buffer. The use of NC as BGE appeared to be as efficient as the use of polydimethylacrylamide coating to prevent protein adsorption. This increase of protein recovery when using NC was attributed to the interaction of carrier ampholytes with the silica surface, leading to a shielding of the capillary wall.     

Electronic and optical properties of quaternary selenides for optoelectronic applications: Insights from DFT+U-computations

The optical properties, electronic charge density, electronic structure of the new layered selenides materials, BaGdCuSe₃, CsUCuSe₃, CsZrCuSe₃, and CsGdZnSe₃ compounds have been calculated by using the full potential and linear augmented plane wave (FP-LAPW) methods as applied in the WIEN2k package, which is based on the density functional theory. The ALnMSe3 compound's structure of these was (A = Cs, Ba; Ln = Zr, Gd, U; M = Cu, Zn) is composed of (n = 1, 2) layers, which might be separated by A atoms. It is to be observed that there is strong hybridization between the s, p, and d states of Zr, Gd, and Cu atoms. Around the gadolinium atom, the charge density contours are completely circular, but the Gadolinium “Gd” atom shows an ionic nature. To calculate the refractive index, we used Kramer's Kronig correlations with the imaginary part dielectric function. The decrease in the refractive index is due to the lack of probability for direct excitation of the electrons, resulting in a loss of energy. The value of the static refractive index for all reference compounds is about 1.75–2.25, which is indication that the material used in optoelectronic devices.     

Method development for quantitative monitoring of monoclonal antibodies in upstream cell-culture process samples with limited sample preparation – An evaluation of various capillary coatings

Monoclonal antibodies (mAbs) have become an important class of biopharmaceuticals used for the treatment of various diseases. Their quantification during the manufacturing process is important. In this work, a capillary zone electrophoresis (CZE) method was developed for the monitoring of the mAb concentration during cell-culture processes. CZE method development rules are outlined, particularly discussing various capillary coatings, such as a neutral covalent polyvinyl alcohol coating, a dynamic successive multiple ionic-polymer coating, and dynamic coatings using background electrolyte additives such as triethanolamine (T-EthA) and triethylamine. The dynamic T-EthA coating resulted in most stable electro-osmotic flows and most efficient peak shapes. The method is validated over the range 0.1–10 mg/ml, with a linear range of 0.08–1.3 mg/ml and an extended range of 1–10 mg/ml by diluting samples in the latter concentration range 10-fold in water. The intraday precision and accuracy were 2%–12% and 88%–107%, respectively, and inter-day precision and accuracy were 4%–9% and 93%–104%, respectively. The precision and accuracy of the lowest concentration level (0.08 mg/ml) were slightly worse and still well in scope for monitoring purposes. The presented method proved applicable for analysing in-process cell-culture samples from different cell-culture processes and is possibly well suited as platform method.