GPU accelerated simulations of bluff body flows using vortex particle methods

We present a GPU accelerated solver for simulations of bluff body flows in 2D using a remeshed vortex particle method and the vorticity formulation of the Brinkman penalization technique to enforce boundary conditions. The efficiency of the method relies on fast and accurate particle-grid interpolations on GPUs for the remeshing of the particles and the computation of the field operators. The GPU implementation uses OpenGL so as to perform efficient particle-grid operations and a CUFFT-based solver for the Poisson equation with unbounded boundary conditions. The accuracy and performance of the GPU simulations and their relative advantages/drawbacks over CPU based computations are reported in simulations of flows past an impulsively started circular cylinder from Reynolds numbers between 40 and 9500. The results indicate up to two orders of magnitude speed up of the GPU implementation over the respective CPU implementations. The accuracy of the GPU computations depends on the Re number of the flow. For Re up to 1000 there is little difference between GPU and CPU calculations but this agreement deteriorates (albeit remaining to within 5% in drag calculations) for higher Re numbers as the single precision of the GPU adversely affects the accuracy of the simulations.     

Some bounds on the number of colors in interval and cyclic interval edge colorings of graphs

An interval$t$-coloring of a multigraph $G$ is a proper edge coloring with colors $1,\dots ,t$ such that the colors of the edges incident with every vertex of $G$ are colored by consecutive colors. A cyclic interval$t$-coloring of a multigraph $G$ is a proper edge coloring with colors $1,\dots ,t$ such that the colors of the edges incident with every vertex of $G$ are colored by consecutive colors, under the condition that color $1$ is considered as consecutive to color $t$. Denote by $w\left(G\right)$ ($w_c\left(G\right)$) and $W\left(G\right)$ ($W_c\left(G\right)$) the minimum and maximum number of colors in a (cyclic) interval coloring of a multigraph $G$, respectively. We present some new sharp bounds on $w\left(G\right)$ and $W\left(G\right)$ for multigraphs $G$ satisfying various conditions. In particular, we show that if $G$ is a $2$-connected multigraph with an interval coloring, then $W\left(G\right)\le 1+?\frac{\left|V\left(G\right)\right|}{2}?(\Delta \left(G\right)?1)$. We also give several results towards the general conjecture that $W_c\left(G\right)\le \left|V\left(G\right)\right|$ for any triangle-free graph $G$ with a cyclic interval coloring; we establish that approximate versions of this conjecture hold for several families of graphs, and we prove that the conjecture is true for graphs with maximum degree at most $4$.     

Influence of steady background gradients on the accuracy of molecular diffusion anisotropy measurements

Spatial susceptibility variations of body components lead to local gradients of the static magnetic field. Effects of such background gradients on fractional diffusion anisotropy (FA) measurements on whole-body magnetic resonance units operating at 1.5, 3.0 and 7.0 T were analyzed theoretically and experimentally. Analytical expressions were derived for the cases of diffusion occurring in isotropic media and in tissues with cylindrical symmetry (e.g., white matter tracts or skeletal musculature). Typical magnitudes of background gradient strengths were estimated from in vivo and in vitro measurements with B0 field mapping sequences. Additionally, numerical simulations of magnetic field distributions and resulting field gradients were performed considering tissue-air interfaces in simplified geometrical arrangements. For media with isotropic diffusion, both measurements and analytical calculations showed increasing FA inaccuracy with stronger coupling between diffusion-encoding and background gradients. For cylindrical symmetry, FA values were estimated for a standard diffusion tensor imaging protocol in a realistic scenario. At 1 mm distance from a water-air interface, susceptibility-related background gradients amount to approximately 9 mT/m at 7 T and lead to a relative error of the measured FA of up to 48%. The error in the anisotropy assessment rises considerably with increasing field strength and must be taken into account especially for experimental and clinical studies on modern high-field systems.     

HPLC study of the inhibiting effect of phosphate and bicarbonate buffers on the leaching pattern of dental resin composites

A high-performance liquid chromatographic method was applied to evaluate the effect of bicarbonate (NaHCO₃) and phosphate (NaH₂PO₄, Na₂HPO₄) buffers on monomer leachability of dental resin composites. Evetric was the restorative resin composite that was investigated in current study. Forty disk-shaped resin composite specimens (n?=?40) were immersed by means of a silk string in the following solutions: Distilled water (A), phosphate buffer (B), bicarbonate buffer (C), artificial saliva (D). After seven (7) and fourteen (14) days, the eluates were analyzed by means of High Performance Liquid Chromatography (HPLC). Subsequently, new specimens were fabricated and immersed in fresh solutions in which methanol 12% (v/v) was added. After seven and fourteen days of storage, the leaching of monomers was examined by means of HPLC, which was proved to be an effective tool to buffers demonstrate the inhibiting effect of phosphate and bicarbonate ions on the leaching pattern of dental resin composites.     

Warfarin Sodium Stability in Oral Formulations

Warfarin sodium is a low-dose pharmaceutical blood thinner that exists in two forms: the clathrate form and the amorphous form. In commercially available warfarin sodium oral suspension, the active pharmaceutical ingredient (API) is added in the amorphous state. This study investigates the apparent instability of the commercially available warfarin liquid oral formulation using Raman and IR spectroscopy, X-ray diffraction, differential scanning calorimetry, UV spectroscopy, and optical microscopy. Warfarin, not its sodium salt, was identified as the undissolved solid existing in the suspension. This was found to be due to the dissociation of sodium salt and the protonation of the warfarin ion in the liquid phase, which triggered the crystallization of the sparingly soluble unsalted form. The coexistence of protonated and unprotonated warfarin ions in the supernatant, as detected by Raman and UV spectroscopy, confirmed this assumption. Study of the dissolution of warfarin sodium amorphous salt and crystalline sodium clathrate in the placebo and pure water verified the results. The effect of pH and temperature on warfarin precipitation was also explored.     

A Guided Tabu Search for the Vehicle Routing Problem with two-dimensional loading constraints

We present a metaheuristic methodology for the Capacitated Vehicle Routing Problem with two-dimensional loading constraints (2L-CVRP). 2L-CVRP is a generalisation of the Capacitated Vehicle Routing Problem, in which customer demand is formed by a set of two-dimensional, rectangular, weighted items. The purpose of this problem is to produce the minimum cost routes, starting and terminating at a central depot, to satisfy the customer demand. Furthermore, the transported items must be feasibly packed into the loading surfaces of the vehicles. We propose a metaheuristic algorithm which incorporates the rationale of Tabu Search and Guided Local Search. The loading aspects of the problem are tackled using a collection of packing heuristics. To accelerate the search process, we reduce the neighbourhoods explored, and employ a memory structure to record the loading feasibility information. Extensive experiments were conducted to calibrate the algorithmic parameters. The effectiveness of the proposed metaheuristic algorithm was tested on benchmark instances and led to several new best solutions.     

Femtomolar Zn(II) affinity in a peptide-based ligand designed to model thiolate-rich metalloprotein active sites

Metal-ligand interactions are critical components of metalloprotein assembly, folding, stability, electrochemistry, and catalytic function. Research over the past 3 decades on the interaction of metals with peptide and protein ligands has progressed from the characterization of amino acid-metal and polypeptide-metal complexes to the design of folded protein scaffolds containing multiple metal cofactors. De novo metalloprotein design has emerged as a valuable tool both for the modular synthesis of these complex metalloproteins and for revealing the fundamental tenets of metalloprotein structure-function relationships. Our research has focused on using the coordination chemistry of de novo designed metalloproteins to probe the interactions of metal cofactors with protein ligands relevant to biological phenomena. Herein, we present a detailed thermodynamic analysis of Fe(II), Co(II), Zn(II), and[4Fe-4S]2(+/+) binding to IGA, a 16 amino acid peptide ligand containing four cysteine residues, H2N-KLCEGG-CIGCGAC-GGW-CONH2. These studies were conducted to delineate the inherent metal-ion preferences of this unfolded tetrathiolate peptide ligand as well as to evaluate the role of the solution pH on metal-peptide complex speciation. The [4Fe-4S]2(+/+)-IGA complex is both an excellent peptide-based synthetic analogue for natural ferredoxins and is flexible enough to accommodate mononuclear metal-ion binding. Incorporation of a single ferrous ion provides the FeII-IGA complex, a spectroscopic model of a reduced rubredoxin active site that possesses limited stability in aqueous buffers. As expected based on the Irving-Williams series and hard-soft acid-base theory, the Co(II) and Zn(II) complexes of IGA are significantly more stable than the Fe(II) complex. Direct proton competition experiments, coupled with determinations of the conditional dissociation constants over a range of pH values, fully define the thermodynamic stabilities and speciation of each MII-IGA complex. The data demonstrate that FeII-IGA and CoII-IGA have formation constant values of 5.0 x 10(8) and 4.2 x 10(11) M-1, which are highly attenuated at physiological pH values. The data also evince that the formation constant for ZnII-IGA is 8.0 x 10(15) M-1, a value that exceeds the tightest natural protein Zn(II)-binding affinities. The formation constant demonstrates that the metal-ligand binding energy of a ZnII(S-Cys)4 site can stabilize a metalloprotein by -21.6 kcal/mol. Rigorous thermodynamic analyses such as those demonstrated here are critical to current research efforts in metalloprotein design, metal-induced protein folding, and metal-ion trafficking.     

The interaction of diphosphonates with calcitic surfaces: understanding the inhibition activity in marble dissolution

The rates of dissolution of calcitic Carrara marble have been reported to be significantly reduced in alkaline pH (pH 8.25) at 25 degrees C in the presence of (1-hydroxyethylidene)-1,1 diphosphonic acid (HEDP). The adsorption takes place at the calcite/water interface at the double layer through the interaction of charged surface species with the charged solution species of the adsorbate. The present work focused on obtaining a better understanding of the interaction of the calcite surface with HEDP. Calculations were performed according to the triple layer model, assuming the formation of surface complexes between the charged surface species of calcite and the species of HEDP dominant at pH 8.25. According to the model, the adsorbed species are located at the inner Helmholtz plane of the electrical double layer. Strong lateral interactions between the adsorbed species were suggested and were corroborated from the calculation of the respective energy, which was equal to 69 kJ mol(-1). The adsorption isotherm was consistent with the proposed model at low surface coverage values, while discrepancies between the values experimentally measured and the predicted were found at higher adsorbate concentrations. The deviations from the predicted values were attributed to the fact that HEDP adsorption on calcite resulted in the formation of multiple layers. The model explained adequately the changes in the zeta-potential values of calcite in the presence of HEDP in the solution which resulted in charge reversal upon adsorption.     

Adsorption of atrazine on soils: model study

The adsorption of the widely used herbicide atrazine onto three model inorganic soil components (silica gel, gamma-alumina, and calcite (CaCO(3)) was investigated in a series of batch experiments in which the aqueous phase equilibrated with the solid, under different solution conditions. Atrazine did not show discernible adsorption on gamma-alumina (theta=25 degrees C, 3.8相似文献