An abstraction layer for efficient memory management of tabulated chemistry and flamelet solutions

A large number of methods for simulating reactive flows exist, some of them, for example, directly use detailed chemical kinetics or use precomputed and tabulated flame solutions. Both approaches couple the research fields computational fluid dynamics and chemistry tightly together using either an online or offline approach to solve the chemistry domain. The offline approach usually involves a method of generating databases or so-called Lookup-Tables (LUTs). As these LUTs are extended to not only contain material properties but interactions between chemistry and turbulent flow, the number of parameters and thus dimensions increases. Given a reasonable discretisation, file sizes can increase drastically. The main goal of this work is to provide methods that handle large database files efficiently. A Memory Abstraction Layer (MAL) has been developed that handles requested LUT entries efficiently by splitting the database file into several smaller blocks. It keeps the total memory usage at a minimum using thin allocation methods and compression to minimise filesystem operations. The MAL has been evaluated using three different test cases. The first rather generic one is a sequential reading operation on an LUT to evaluate the runtime behaviour as well as the memory consumption of the MAL. The second test case is a simulation of a non-premixed turbulent flame, the so-called HM1 flame, which is a well-known test case in the turbulent combustion community. The third test case is a simulation of a non-premixed laminar flame as described by McEnally in 1996 and Bennett in 2000. Using the previously developed solver ‘flameletFoam’ in conjunction with the MAL, memory consumption and the performance penalty introduced were studied. The total memory used while running a parallel simulation was reduced significantly while the CPU time overhead associated with the MAL remained low.     

Histopathologically confirmed focal nodular hyperplasia of the liver: Gadoxetic acid-enhanced MRI characteristics

Purpose

The purpose of this study was to evaluate enhancement characteristics of histopathologically confirmed focal nodular hyperplasia (FNHs) with gadoxetic acid-enhanced MRI.

Materials and Methods

Twenty-seven patients with all histopathologically proven FNHs were retrospectively identified. MRI consisted of T₁- and T₂-weighted (w) sequences with and without fat saturation (FS), multiphase dynamic T₁-w images, and FS T₁-w images during the hepatobiliary phase. Standard of reference was surgical resection (n = 24) or biopsy (n = 3). Images were analyzed for morphology and contrast behavior including signal intensity (SI) measurement on T₁-w images normalized to the pre-contrast base line.

Results

In total 36 FNHs were evaluated. All FNHs showed enhancement in the arterial phase, significant reduction contrast enhancement (“wash-out”) in the late dynamic phases was not present. In the hepatobiliary phase, all FNHs (100%) showed enhancement (overall SI increase, 118% (± 91%), P < 0.001) with at least partial hyperintensity to the liver. Upon visual comparison, 3 of 36 FNHs appeared with heterogeneous/partial enhancement (8%) and 7 (19%) showed rim-accentuated enhancement.

Conclusion

The typical enhancement pattern of FNH with gadoxetic acid consists of arterial hyperperfusion, no wash-out during the venous phase, and at least partial hyperintensity compared to the liver in the hepatobiliary phase. Partial hypointensity or rim-accentuated enhancement rarely occurs.     

Computing generalized Nash equilibria by polynomial programming

We present a new way to solve generalized Nash equilibrium problems. We assume the feasible set to be compact. Furthermore all functions are assumed to be polynomials. However we do not impose convexity on either the utility functions or the action sets. The key idea is to use Putinar’s Positivstellensatz, a representation result for positive polynomials, to replace each agent’s problem by a convex optimization problem. The Nash equilibria are then feasible solutions to a system of polynomial equations and inequalities. Our application is a model of the New Zealand electricity spot market with transmission losses based on a real dataset.     

Methionine oxidation of proteins analyzed by affinity capillary electrophoresis in presence of silver(I) and gold(III) ions

Oxidative damage of biopharmaceuticals during manufacturing and storage is a key concern throughout pharmaceutical development. However, few simple and robust analytical methods are available for the determination of oxidation sites. Here, the potential of affinity capillary electrophoresis (ACE) in the separation of proteins with oxidized methionine (Met) residues is shown. Silver(I) and gold(I) ions have the attribute to selectively form complexes with thioethers over sulfoxides. The addition of these ions to the BGE leads to a selective complexation of Met residues and, thus, to a change of charge allowing separation of species according to the different oxidation states of Met. The mechanisms of these interactions are discussed and binding constants for peptides containing Met with silver(I) are calculated. Additionally, the proposed method can be used as an indicator of oxidative stress in large proteins. The presented technique is easily accessible, economical, and has rapid analysis times, adding new approaches to the analytical toolbox of Met sulfoxide detection.     

Bulk single crystals of β-Ga2O3 and Ga-based spinels as ultra-wide bandgap transparent semiconducting oxides

In the course of development of transparent semiconducting oxides (TSOs) we compare the growth and basic physical properties bulk single crystals of ultra-wide bandgap (UWBG) TSOs, namely β-Ga₂O₃ and Ga-based spinels MgGa₂O₄, ZnGa₂O₄, and Zn_1-xMg_xGa₂O₄. High melting points of the materials of about 1800 -1930 °C and their thermal instability, including incongruent decomposition of Ga-based spinels, require additional tools to obtain large crystal volume of high structural quality that can be used for electronic and optoelectronic devices. Bulk β-Ga₂O₃ single crystals were grown by the Czochralski method with a diameter up to 2 inch, while the Ga-based spinel single crystals either by the Czochralski, Kyropoulos-like, or vertical gradient freeze / Bridgman methods with a volume of several to over a dozen cm³. The UWBG TSOs discussed here have optical bandgaps of about 4.6 - 5 eV and great transparency in the UV / visible spectrum. The materials can be obtained as electrical insulators, n-type semiconductors, or n-type degenerate semiconductors. The free electron concentration (n_e) of bulk β-Ga₂O₃ crystals can be tuned within three orders of magnitude 10¹⁶ - 10¹⁹ cm^?3 with a maximum Hall electron mobility (μ) of 160 cm²V^?1s^?1, that gradually decreases with n_e. In the case of the bulk Ga-based spinel crystals with no intentional doping, the maximum of n_e and μ increase with decreasing the Mg content in the compound and reach values of about 10²⁰ cm^?3 and about 100 cm²V^?1s^?1 (at n_e > 10¹⁹ cm^?3), respectively, for pure ZnGa₂O₄.     

Self-Assembly of Bowl-Shaped Naphthalimide-Annulated Corannulene

The self-assembly of a bowl-shaped naphthalimide-annulated corannulene of high solubility has been studied in a variety of solvents by NMR and UV/Vis spectroscopy. Evaluation by the anti-cooperative K₂-K model revealed the formation of supramolecular dimers of outstanding thermodynamic stability. Further structural proof for the almost exclusive formation of dimers over extended aggregates is demonstrated by atomic force microscopy (AFM) and diffusion ordered spectroscopy (DOSY) measurements as well as by theoretical calculations. Thus, herein we present the first report of a supramolecular dimer of an annulated corannulene derivative in solution and discuss its extraordinarily high thermodynamic stability with association constants up to >10⁶ M⁻¹ in methylcyclohexane, which is comparable to the association constants given for planar phthalocyanine and perylene bisimide dyes.     

Poly(ε‐caprolactone) by combined ring‐opening polymerization and azeotropic polycondensation—the role of cyclization and equilibration

Using three different catalysts, water‐initiated polymerizations of ε‐caprolactone were conducted in bulk with variation of the monomer/water ratio. The resulting CH₂OH and CO₂H‐ terminated polylactones were subjected in situ to azeotropic polycondensations. With Bi‐triflate and temperatures, the polycondensations were not much successful and involved side reactions. With ZnCl₂, and especially SnCl₂, considerably higher molar masses were achieved. The substitution of toluene for chlorobenzene for refluxing gave better results. The polycondensations broadened the molar mass distribution of the ROP‐based prepolymers, and polydispersities between 1.4–1.8 were obtained. The MALDI–TOF mass spectra revealed that the polycondensations significantly enhanced the fraction of rings due to efficient “end‐biting” reactions. By comparison with copolymerization experiments and Sn methoxide‐initiated polymerizations, it was demonstrated that equilibration reactions, such as the formation of rings by “back‐biting,” did not occur. © 2012 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem, 2012