Smoothed particle hydrodynamics simulation of nonspherical particle suspensions

Particulate suspensions are used in many technical areas: ceramic processing, powder metallurgy and pharmaceutical applications being only a few examples. In many of these applications the microstructure determines the product quality. To further optimize the production processes a better understanding of the rheological behavior and the microstructure development inside the suspension is needed. Therefore, a direct numerical simulation method taking into account both particle interactions and hydrodynamics has been developed. It is used to investigate the particle orientation during the tape casting of thin ceramic sheets

Smoothed particle hydrodynamics simulation of nonspherical particle suspensions

Particulate suspensions are used in many technical areas: ceramic processing, powder metallurgy and pharmaceutical applications being only a few examples. In many of these applications the microstructure determines the product quality. To further optimize the production processes a better understanding of the rheological behavior and the microstructure development inside the suspension is needed. Therefore, a direct numerical simulation method taking into account both particle interactions and hydrodynamics has been developed. It is used to investigate the particle orientation during the tape casting of thin ceramic sheets

The structure and energetics of 3^3He and 4^4He nanodroplets doped with alkaline earth atoms

We present systematic results, based on density functional calculations, for the structure and energetics of $^3$He and $^4$He nanodroplets doped with alkaline earth atoms. We predict that alkaline earth atoms from Mg to Ba go to the center of $^3$He drops, whereas Ca, Sr, and Ba reside in a deep dimple at the surface of $^4$He drops, and Mg is at their center. For Ca and Sr, the structure of the dimples is shown to be very sensitive to the He-alkaline earth pair potentials used in the calculations. The $5s5p\leftarrow5s^2$ transition of strontium atoms attached to helium nanodroplets of either isotope has been probed in absorption experiments. The spectra show that strontium is solvated inside $^3$He nanodroplets, supporting the calculations. In the light of our findings, we emphasize the relevance of the heavier alkaline earth atoms for analyzing mixed $^3$He-$^4$He nanodroplets, and in particular, we suggest their use to experimentally probe the $^3$He-$^4$He interface.Comment: Typeset using Revtex, 20 pages and 8 Postscript file

Apparatus for real-time acoustic imaging of Rayleigh-Benard convection

We have designed and built an apparatus for real-time acoustic imaging of convective flow patterns in optically opaque fluids. This apparatus takes advantage of recent advances in two-dimensional ultrasound transducer array technology; it employs a modified version of a commercially available ultrasound camera, similar to those employed in non-destructive testing of solids. Images of convection patterns are generated by observing the lateral variation of the temperature dependent speed of sound via refraction of acoustic plane waves passing vertically through the fluid layer. The apparatus has been validated by observing convection rolls in both silicone oil and ferrofluid.Comment: 20 pages, 11 figures, submitted to the Review of Scientific Instrument

Quantification of structural isomers via mode-selective irmpd

Mixtures of structural isomers can pose a challenge for vibrational ion spectroscopy. In cases where particular structures display diagnostic vibrations, these structures can be selectively "burned away". In ion traps, the ion population can be subjected to multiple laser shots, in order to fully deplete a particular structure, in effect allowing a quantification of this structure. Protonated para-amino benzoic acid (PABA) serves as an illustrative example. PABA is known to preferentially exist in the N-protonated (N-prot) form in solution, but in the gas phase it is energetically favorable in the O-protonated (O-prot) form. As shown in Figure 1, the N-prot structure can be kinetically trapped in the gas phase when sprayed from non-protic solvent, whereas the O-prot structure is obtained when sprayed from protic solvents, analogous to results by others [1,2]. \begin{wrapfigure}{r}{0pt} \includegraphics[scale=0.22]{Fig1.eps} \end{wrapfigure} By parking the light source on the diagnostic 3440 \wn mode, the percentage of the O-prot structure can be determined, and by default the remainder is assumed to adopt the N-prot structure. It will be shown that the relative percentages of O-prot vs N-prot are highly dependent on the solvent mixture, going from close to 0\% O-prot in non-protic solvents, to 99\% in protic solvents. Surprisingly, water behaves much more like a non-protic solvent than methanol. It is observed that the capillary temperature, which aids droplet desolvation by black-body radiation in the ESI source, is critical to promote the appearance of O-prot structures. These results are consistent with the picture that a protic bridge mechanism is at play to facilitate proton transfer, and thus allow conversion from N-prot to O-prot, but that this mechanism is subject to appreciable kinetic barriers on the timescale of solvent evaporation. 1. J. Phys. Chem. A 2011, 115, 7625. 2. Anal. Chem. 2012, 84, 7857

Observation of superoxide production during catalysis of Bacillus subtilis oxalate decarboxylase at pH 4

This contribution describes the trapping of the hydroperoxyl radical at a pH of 4 during turnover of wild-type oxalate decarboxylase and its T165V mutant using the spin trap BMPO. Radicals were detected and identified by a combination of EPR and mass spectrometry. Superoxide, or its conjugate acid, the hydroperoxyl radical, is expected as an intermediate in the decarboxylation and oxidation reactions of the oxalate monoanion both of which are promoted by oxalate decarboxylase. Another intermediate, the carbon dioxide radical anion was also observed. The quantitative yields of superoxide trapping is similar in the wild type and the mutant while it is significantly different for the trapping of the carbon dioxide radical anion. This suggests that the two radicals are released from different sites of the protein

Spectroscopic Evidence for an Oxazolone Structure in Anionic b-Type Peptide Fragments

Infrared spectra of anionic b-type fragments generated by collision induced dissociation (CID) from deprotonated peptides are reported. Spectra of the b2 fragments of deprotonated AlaAlaAla and AlaTyrAla have been recorded over the 800–1800 cm–1 spectral range by multiple-photon dissociation (MPD) spectroscopy using an FTICR mass spectrometer in combination with the free electron laser FELIX. Structural characterization of the b-type fragments is accomplished by comparison with density functional theory calculated spectra at the B3LYP/6-31++G(d,p) level for different isomeric structures. Although diketopiperazine structures represent the energetically lowest isomers, the IR spectra suggest an oxazolone structure for the b2 fragments of both peptides. Deprotonation is shown to occur on the oxazolone α-carbon, which leads to a conjugated structure in which the negative charge is practically delocalized over the entire oxazolone ring, providing enhanced gas-phase stability

Meta-analysis and systematic review of skin graft donor-site dressings with future guidelines.

Background: Many types of split-thickness skin graft (STSG) donor-site dressings are available with little consensus from the literature on the optimal dressing type. The purpose of this systematic review was to analyze the most recent outcomes regarding moist and nonmoist dressings for STSG donor sites. Methods: A comprehensive systematic review was conducted across PubMed/MEDLINE, EMBASE, and Cochrane Library databases to search for comparative studies evaluating different STSG donor-site dressings in adult subjects published between 2008 and 2017. The quality of randomized controlled trials was assessed using the Jadad scale. Data were collected on donor-site pain, rate of epithelialization, infection rate, cosmetic appearance, and cost. Meta-analysis was performed for reported pain scores. Results: A total of 41 articles were included comparing 44 dressings. Selected studies included analysis of donor-site pain (36 of 41 articles), rate of epithelialization (38 of 41), infection rate (25 of 41), cosmetic appearance (20 of 41), and cost (10 of 41). Meta-analysis revealed moist dressings result in lower pain (pooled effect size = 1.44). A majority of articles (73%) reported better reepithelialization rates with moist dressings. Conclusion: The literature on STSG donor-site dressings has not yet identified an ideal dressing. Although moist dressings provide superior outcomes with regard to pain control and wound healing, there continues to be a lack of standardization. The increasing commercial availability and marketing of novel dressings necessitates the development of standardized research protocols to design better comparison studies and assess true efficacy.R01 EB021308 - NIBIB NIH HHSPublished versio