WorldWideScience

Sample records for throughput solution phase

  1. Phase separation in polymer solutions

    Science.gov (United States)

    Widom, B.

    1993-03-01

    Since the early work of Flory we have understood the causes and main features of the separation of dilute polymer solutions into coexisting phases below the theta point of the polymer-solvent pair. Some issues concerning corrections to the mean-field theory and the reconciliation of theory with experiment remain unresolved, and these are pointed out. In recent years attention has turned to questions about the structure and tension of the interface between those dilute polymer phases. The present status of the scaling theory is reviewed. The application of the theory to the interpretation of the pioneering measurements by Shinozaki et al. of the temperature and chain-length dependence of the interfacial tension in phase-separated solutions of polystyrene in methylcyclohexane, and a more recent test of the scaling theory through measurements of the capillary length of the interface in phase-separated solutions of polymethylmethacrylate in 3-octanone (Xia, Franck and Widom), are described.

  2. Integrated Automation of High-Throughput Screening and Reverse Phase Protein Array Sample Preparation

    DEFF Research Database (Denmark)

    Pedersen, Marlene Lemvig; Block, Ines; List, Markus

    multiplexing readouts, but this has a natural limitation. High-content screening via image acquisition and analysis allows multiplexing of few parameters, but is connected to substantial time consumption and complex logistics. We report on integration of Reverse Phase Protein Arrays (RPPA)-based readouts...... into automated robotic high-throughput screens, which allows subsequent protein quantification. In this integrated solution, samples are directly forwarded to automated cell lysate preparation and preparation of dilution series, including reformatting to a protein spotter-compatible format after the high...

  3. High Throughput Hall Thruster for Small Spacecraft, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — Busek is developing a high throughput nominal 100-W Hall Effect Thruster. This device is well sized for spacecraft ranging in size from several tens of kilograms to...

  4. Robust, high-throughput solution structural analyses by small angle X-ray scattering (SAXS)

    Energy Technology Data Exchange (ETDEWEB)

    Hura, Greg L.; Menon, Angeli L.; Hammel, Michal; Rambo, Robert P.; Poole II, Farris L.; Tsutakawa, Susan E.; Jenney Jr, Francis E.; Classen, Scott; Frankel, Kenneth A.; Hopkins, Robert C.; Yang, Sungjae; Scott, Joseph W.; Dillard, Bret D.; Adams, Michael W. W.; Tainer, John A.

    2009-07-20

    We present an efficient pipeline enabling high-throughput analysis of protein structure in solution with small angle X-ray scattering (SAXS). Our SAXS pipeline combines automated sample handling of microliter volumes, temperature and anaerobic control, rapid data collection and data analysis, and couples structural analysis with automated archiving. We subjected 50 representative proteins, mostly from Pyrococcus furiosus, to this pipeline and found that 30 were multimeric structures in solution. SAXS analysis allowed us to distinguish aggregated and unfolded proteins, define global structural parameters and oligomeric states for most samples, identify shapes and similar structures for 25 unknown structures, and determine envelopes for 41 proteins. We believe that high-throughput SAXS is an enabling technology that may change the way that structural genomics research is done.

  5. Similarity solutions for phase-change problems

    Science.gov (United States)

    Canright, D.; Davis, S. H.

    1989-01-01

    A modification of Ivantsov's (1947) similarity solutions is proposed which can describe phase-change processes which are limited by diffusion. The method has application to systems that have n-components and possess cross-diffusion and Soret and Dufour effects, along with convection driven by density discontinuities at the two-phase interface. Local thermal equilibrium is assumed at the interface. It is shown that analytic solutions are possible when the material properties are constant.

  6. Phase Separation in Solutions of Monoclonal Antibodies

    Science.gov (United States)

    Benedek, George; Wang, Ying; Lomakin, Aleksey; Latypov, Ramil

    2012-02-01

    We report the observation of liquid-liquid phase separation (LLPS) in a solution of humanized monoclonal antibodies, IgG2, and the effects of human serum albumin, a major blood protein, on this phase separation. We find a significant reduction of phase separation temperature in the presence of albumin, and a preferential partitioning of the albumin into the antibody-rich phase. We provide a general thermodynamic analysis of the antibody-albumin mixture phase diagram and relate its features to the magnitude of the effective inter-protein interactions. Our analysis suggests that additives (HSA in this report), which have moderate attraction with antibody molecules, may be used to forestall undesirable protein condensation in antibody solutions. Our findings are relevant to understanding the stability of pharmaceutical solutions of antibodies and the mechanisms of cryoglobulinemia.

  7. Integrated Automation of High-Throughput Screening and Reverse Phase Protein Array Sample Preparation

    DEFF Research Database (Denmark)

    Pedersen, Marlene Lemvig; Block, Ines; List, Markus

    into automated robotic high-throughput screens, which allows subsequent protein quantification. In this integrated solution, samples are directly forwarded to automated cell lysate preparation and preparation of dilution series, including reformatting to a protein spotter-compatible format after the high......High-throughput screening of genome wide siRNA- or compound libraries is currently applied for drug target and drug discovery. Commonly, these approaches deal with sample numbers ranging from 100,000 to several millions. Efforts to decrease costs and to increase information gained include......-throughput screening. Tracking of huge sample numbers and data analysis from a high-content screen to RPPAs is accomplished via MIRACLE, a custom made software suite developed by us. To this end, we demonstrate that the RPPAs generated in this manner deliver reliable protein readouts and that GAPDH and TFR levels can...

  8. Polymer solution phase separation: Microgravity simulation

    Science.gov (United States)

    Cerny, Lawrence C.; Sutter, James K.

    1989-01-01

    In many multicomponent systems, a transition from a single phase of uniform composition to a multiphase state with separated regions of different composition can be induced by changes in temperature and shear. The density difference between the phase and thermal and/or shear gradients within the system results in buoyancy driven convection. These differences affect kinetics of the phase separation if the system has a sufficiently low viscosity. This investigation presents more preliminary developments of a theoretical model in order to describe effects of the buoyancy driven convection in phase separation kinetics. Polymer solutions were employed as model systems because of the ease with which density differences can be systematically varied and because of the importance of phase separation in the processing and properties of polymeric materials. The results indicate that the kinetics of the phase separation can be performed viscometrically using laser light scattering as a principle means of following the process quantitatively. Isopycnic polymer solutions were used to determine the viscosity and density difference limits for polymer phase separation.

  9. Solution-Phase Processes of Macromolecular Crystallization

    Science.gov (United States)

    Pusey, Marc L.; Minamitani, Elizabeth Forsythe

    2004-01-01

    We have proposed, for the tetragonal form of chicken egg lysozyme, that solution phase assembly processes are needed to form the growth units for crystal nucleation and growth. The starting point for the self-association process is the monomeric protein, and the final crystallographic symmetry is defined by the initial dimerization interactions of the monomers and subsequent n-mers formed, which in turn are a function of the crystallization conditions. It has been suggested that multimeric proteins generally incorporate the underlying multimers symmetry into the final crystallographic symmetry. We posed the question of what happens to a protein that is known to grow as an n-mer when it is placed in solution conditions where it is monomeric. The trypsin-treated, or cut, form of the protein canavalin (CCAN) has been shown to nucleate and grow crystals as a trimer from neutral to slightly acidic solutions. Under these conditions the solution is composed almost wholly of trimers. The insoluble protein can be readily dissolved by weakly basic solution, which results in a solution that is monomeric. There are three possible outcomes to an attempt at crystallization of the protein under monomeric (high pH) conditions: 1) we will obtain the same crystals as under trimer conditions, but at different protein concentrations governed by the self association equilibria; 2) we will obtain crystals having a different symmetry, based upon a monomeric growth unit; 3) we will not obtain crystals. Obtaining the first result would be indicative that the solution-phase self-association process is critical to the crystal nucleation and growth process. The second result would be less clear, as it may also reflect a pH-dependent shift in the trimer-trimer molecular interactions. The third result, particularly for experiments in the transition pH's between trimeric and monomeric CCAN, would indicate that the monomer does not crystallize, and that solution phase self association is not part

  10. A new solution for nonlinear Dual Phase

    Directory of Open Access Journals (Sweden)

    Mohammad Javad Noroozi

    2016-06-01

    Full Text Available The application of new methods to solution of non-Fourier heat transfer problems has always been one of the interesting topics among thermal science researchers. In this paper, the effect of laser, as a heat source, on a thin film was studied. The Dual Phase Lagging (DPL non-Fourier heat conduction model was used for thermal analysis. The thermal conductivity was assumed temperature-dependent which resulted in a nonlinear equation. The obtained equations were solved using the approximate-analytical Adomian Decomposition Method (ADM. It was concluded that the nonlinear analysis is important in non-Fourier heat conduction problems. Significant differences were observed between the Fourier and non-Fourier solutions which stress the importance of non-Fourier solutions in the similar problems.

  11. High throughput imaging of blood smears using white light diffraction phase microscopy

    Science.gov (United States)

    Majeed, Hassaan; Kandel, Mikhail E.; Bhaduri, Basanta; Han, Kevin; Luo, Zelun; Tangella, Krishnarao; Popescu, Gabriel

    2015-03-01

    While automated blood cell counters have made great progress in detecting abnormalities in blood, the lack of specificity for a particular disease, limited information on single cell morphology and intrinsic uncertainly due to high throughput in these instruments often necessitates detailed inspection in the form of a peripheral blood smear. Such tests are relatively time consuming and frequently rely on medical professionals tally counting specific cell types. These assays rely on the contrast generated by chemical stains, with the signal intensity strongly related to staining and preparation techniques, frustrating machine learning algorithms that require consistent quantities to denote the features in question. Instead we opt to use quantitative phase imaging, understanding that the resulting image is entirely due to the structure (intrinsic contrast) rather than the complex interplay of stain and sample. We present here our first steps to automate peripheral blood smear scanning, in particular a method to generate the quantitative phase image of an entire blood smear at high throughput using white light diffraction phase microscopy (wDPM), a single shot and common path interferometric imaging technique.

  12. Massively Parallel Haplotyping on Microscopic Beads for the High-Throughput Phase Analysis of Single Molecules

    Science.gov (United States)

    Tiemann-Boege, Irene

    2012-01-01

    In spite of the many advances in haplotyping methods, it is still very difficult to characterize rare haplotypes in tissues and different environmental samples or to accurately assess the haplotype diversity in large mixtures. This would require a haplotyping method capable of analyzing the phase of single molecules with an unprecedented throughput. Here we describe such a haplotyping method capable of analyzing in parallel hundreds of thousands single molecules in one experiment. In this method, multiple PCR reactions amplify different polymorphic regions of a single DNA molecule on a magnetic bead compartmentalized in an emulsion drop. The allelic states of the amplified polymorphisms are identified with fluorescently labeled probes that are then decoded from images taken of the arrayed beads by a microscope. This method can evaluate the phase of up to 3 polymorphisms separated by up to 5 kilobases in hundreds of thousands single molecules. We tested the sensitivity of the method by measuring the number of mutant haplotypes synthesized by four different commercially available enzymes: Phusion, Platinum Taq, Titanium Taq, and Phire. The digital nature of the method makes it highly sensitive to detecting haplotype ratios of less than 1∶10,000. We also accurately quantified chimera formation during the exponential phase of PCR by different DNA polymerases. PMID:22558329

  13. High-throughput continuous hydrothermal synthesis of an entire nanoceramic phase diagram.

    Science.gov (United States)

    Weng, Xiaole; Cockcroft, Jeremy K; Hyett, Geoffrey; Vickers, Martin; Boldrin, Paul; Tang, Chiu C; Thompson, Stephen P; Parker, Julia E; Knowles, Jonathan C; Rehman, Ihtesham; Parkin, Ivan; Evans, Julian R G; Darr, Jawwad A

    2009-01-01

    A novel High-Throughput Continuous Hydrothermal (HiTCH) flow synthesis reactor was used to make directly and rapidly a 66-sample nanoparticle library (entire phase diagram) of nanocrystalline Ce(x)Zr(y)Y(z)O(2-delta) in less than 12 h. High resolution PXRD data were obtained for the entire heat-treated library (at 1000 degrees C/1 h) in less than a day using the new robotic beamline I11, located at Diamond Light Source (DLS). This allowed Rietveld-quality powder X-ray diffraction (PXRD) data collection of the entire 66-sample library in <1 day. Consequently, the authors rapidly mapped out phase behavior and sintering behaviors for the entire library. Out of the entire 66-sample heat-treated library, the PXRD data suggests that 43 possess the fluorite structure, of which 30 (out of 36) are ternary compositions. The speed, quantity and quality of data obtained by our new approach, offers an exciting new development which will allow structure-property relationships to be accessed for nanoceramics in much shorter time periods.

  14. High-throughput determination of nicotine in plasma by ultrasonication enhanced hollow fiber liquid-phase microextraction prior to gas chromatography.

    Science.gov (United States)

    Liu, Xiaotian; Liang, Shumei; Pan, Jie; Guo, Yugao; Luo, Huiru; Zhao, Qingsong; Guan, Shan

    2014-07-01

    In high-throughput ultrasonication enhanced hollow-fiber liquid-phase microextraction (H-U-HF-LPME), ultrasonication was introduced into HF-LPME to enhance the mass transfer rate of the analytes in the two immiscible liquid phases, which resulted in a very short time for extraction equilibrium and a high-throughput analysis. Several parameters were investigated and optimized (such as extraction solvent, temperature of sample, frequency and intensity of ultrasonication, volume of extractant, extraction time, ionic strength of the sample and sample concentration). Based on the results of this study, nicotine was first extracted from a 1.5 mL sample solution under the optimum conditions (ultrasonic power of 50 W with a frequency of 60 kHz, extraction time of 10 min, sodium chloride concentration of 5 mol/L and temperature of 37°C). Next, 0.5 µL of acceptor solution inside the hollow fiber was automatically injected into a gas chromatograph with a flame ionization detector. The results of this study illustrated that the limit of detection, relative standard deviation (n = 6), relative recovery and enrichment factor of nicotine were 0.06 µg/L, 3%, 99.8% and 16.6, respectively. Finally, H-U-HF-LPME was successfully applied for the determination of nicotine in plasma. © The Author [2013]. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

  15. Weak Interactions Govern the Viscosity of Concentrated Antibody Solutions: High-Throughput Analysis Using the Diffusion Interaction Parameter

    Science.gov (United States)

    Connolly, Brian D.; Petry, Chris; Yadav, Sandeep; Demeule, Barthélemy; Ciaccio, Natalie; Moore, Jamie M.R.; Shire, Steven J.; Gokarn, Yatin R.

    2012-01-01

    Weak protein-protein interactions are thought to modulate the viscoelastic properties of concentrated antibody solutions. Predicting the viscoelastic behavior of concentrated antibodies from their dilute solution behavior is of significant interest and remains a challenge. Here, we show that the diffusion interaction parameter (kD), a component of the osmotic second virial coefficient (B2) that is amenable to high-throughput measurement in dilute solutions, correlates well with the viscosity of concentrated monoclonal antibody (mAb) solutions. We measured the kD of 29 different mAbs (IgG1 and IgG4) in four different solvent conditions (low and high ion normality) and found a linear dependence between kD and the exponential coefficient that describes the viscosity concentration profiles (|R| ≥ 0.9). Through experimentally measured effective charge measurements, under low ion normality where the electroviscous effect can dominate, we show that the mAb solution viscosity is poorly correlated with the mAb net charge (|R| ≤ 0.6). With this large data set, our results provide compelling evidence in support of weak intermolecular interactions, in contrast to the notion that the electroviscous effect is important in governing the viscoelastic behavior of concentrated mAb solutions. Our approach is particularly applicable as a screening tool for selecting mAbs with desirable viscosity properties early during lead candidate selection. PMID:22828333

  16. Regularity of solutions of a phase field model

    KAUST Repository

    Amler, Thomas

    2013-01-01

    Phase field models are widely-used for modelling phase transition processes such as solidification, freezing or CO2 sequestration. In this paper, a phase field model proposed by G. Caginalp is considered. The existence and uniqueness of solutions are proved in the case of nonsmooth initial data. Continuity of solutions with respect to time is established. In particular, it is shown that the governing initial boundary value problem can be considered as a dynamical system. © 2013 International Press.

  17. X-ray phase microtomography with a single grating for high-throughput investigations of biological tissue.

    Science.gov (United States)

    Zdora, Marie-Christine; Vila-Comamala, Joan; Schulz, Georg; Khimchenko, Anna; Hipp, Alexander; Cook, Andrew C; Dilg, Daniel; David, Christian; Grünzweig, Christian; Rau, Christoph; Thibault, Pierre; Zanette, Irene

    2017-02-01

    The high-throughput 3D visualisation of biological specimens is essential for studying diseases and developmental disorders. It requires imaging methods that deliver high-contrast, high-resolution volumetric information at short sample preparation and acquisition times. Here we show that X-ray phase-contrast tomography using a single grating can provide a powerful alternative to commonly employed techniques, such as high-resolution episcopic microscopy (HREM). We present the phase tomography of a mouse embryo in paraffin obtained with an X-ray single-grating interferometer at I13-2 Beamline at Diamond Light Source and discuss the results in comparison with HREM measurements. The excellent contrast and quantitative density information achieved non-destructively and without staining using a simple, robust setup make X-ray single-grating interferometry an optimum candidate for high-throughput imaging of biological specimens as an alternative for existing methods like HREM.

  18. Wide Throttling, High Throughput Hall Thruster for Science and Exploration Missions, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — In response to Topic S3.04 "Propulsion Systems," Busek Co. Inc. will develop a high throughput Hall effect thruster with a nominal peak power of 1-kW and wide...

  19. Wide Throttling, High Throughput Hall Thruster for Science and Exploration Missions, Phase I

    Data.gov (United States)

    National Aeronautics and Space Administration — In response to Topic S3-04 "Propulsion Systems," Busek proposes to develop a high throughput Hall effect thruster with a nominal peak power of 1-kW and wide...

  20. High-Throughput Near-Field Optical Nanoprocessing of Solution-Deposited Nanoparticles

    KAUST Repository

    Pan, Heng

    2010-07-27

    The application of nanoscale electrical and biological devices will benefit from the development of nanomanufacturing technologies that are highthroughput, low-cost, and flexible. Utilizing nanomaterials as building blocks and organizing them in a rational way constitutes an attractive approach towards this goal and has been pursued for the past few years. The optical near-field nanoprocessing of nanoparticles for high-throughput nanomanufacturing is reported. The method utilizes fluidically assembled microspheres as a near-field optical confinement structure array for laserassisted nanosintering and nanoablation of nanoparticles. By taking advantage of the low processing temperature and reduced thermal diffusion in the nanoparticle film, a minimum feature size down to ≈i100nm is realized. In addition, smaller features (50nm) are obtained by furnace annealing of laser-sintered nanodots at 400 °C. The electrical conductivity of sintered nanolines is also studied. Using nanoline electrodes separated by a submicrometer gap, organic field-effect transistors are subsequently fabricated with oxygen-stable semiconducting polymer. © 2010 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim.

  1. Gas phase and solution structures of 1-methoxyallenyllithium.

    Science.gov (United States)

    Dixon, Darryl D; Tius, Marcus A; Pratt, Lawrence M

    2009-08-21

    A combined computational and (13)C NMR study was used to determine the solution structures of 1-methoxyallenyllithium. The gas phase calculations indicated that this species is aggregated as a hexamer. The NMR spectra in THF solution, together with the calculated aggregation energies and chemical shifts, are consistent with a dimer-tetramer equilibrium.

  2. Reverse Phase Protein Arrays for High-Throughput Protein Measurements in Mammospheres

    DEFF Research Database (Denmark)

    Pedersen, Marlene Lemvig; Block, Ines; List, Markus

    Protein Array (RPPA)-based readout format integrated into robotic siRNA screening. This technique would allow post-screening high-throughput quantification of protein changes. Recently, breast cancer stem cells (BCSCs) have attracted much attention, as a tumor- and metastasis-driving subpopulation...

  3. High-throughput label-free screening of euglena gracilis with optofluidic time-stretch quantitative phase microscopy

    Science.gov (United States)

    Guo, Baoshan; Lei, Cheng; Ito, Takuro; Yaxiaer, Yalikun; Kobayashi, Hirofumi; Jiang, Yiyue; Tanaka, Yo; Ozeki, Yasuyuki; Goda, Keisuke

    2017-02-01

    The development of reliable, sustainable, and economical sources of alternative fuels is an important, but challenging goal for the world. As an alternative to liquid fossil fuels, microalgal biofuel is expected to play a key role in reducing the detrimental effects of global warming since microalgae absorb atmospheric CO2 via photosynthesis. Unfortunately, conventional analytical methods only provide population-averaged lipid contents and fail to characterize a diverse population of microalgal cells with single-cell resolution in a noninvasive and interference-free manner. Here we demonstrate high-throughput label-free single-cell screening of lipid-producing microalgal cells with optofluidic time-stretch quantitative phase microscopy. In particular, we use Euglena gracilis - an attractive microalgal species that produces wax esters (suitable for biodiesel and aviation fuel after refinement) within lipid droplets. Our optofluidic time-stretch quantitative phase microscope is based on an integration of a hydrodynamic-focusing microfluidic chip, an optical time-stretch phase-contrast microscope, and a digital image processor equipped with machine learning. As a result, it provides both the opacity and phase contents of every single cell at a high throughput of 10,000 cells/s. We characterize heterogeneous populations of E. gracilis cells under two different culture conditions to evaluate their lipid production efficiency. Our method holds promise as an effective analytical tool for microalgaebased biofuel production.

  4. Phase coexistence in ferroelectric solid solutions: Formation of monoclinic phase with enhanced piezoelectricity

    Directory of Open Access Journals (Sweden)

    Xiaoyan Lu

    2016-10-01

    Full Text Available Phase morphology and corresponding piezoelectricity in ferroelectric solid solutions were studied by using a phenomenological theory with the consideration of phase coexistence. Results have shown that phases with similar energy potentials can coexist, thus induce interfacial stresses which lead to the formation of adaptive monoclinic phases. A new tetragonal-like monoclinic to rhombohedral-like monoclinic phase transition was predicted in a shear stress state. Enhanced piezoelectricity can be achieved by manipulating the stress state close to a critical stress field. Phase coexistence is universal in ferroelectric solid solutions and may provide a way to optimize ultra-fine structures and proper stress states to achieve ultrahigh piezoelectricity.

  5. Heterogeneous Ferroelectric Solid Solutions Phases and Domain States

    CERN Document Server

    Topolov, Vitaly

    2012-01-01

    The book deals with perovskite-type ferroelectric solid solutions for modern materials science and applications, solving problems of complicated heterophase/domain structures near the morphotropic phase boundary and applications to various systems with morphotropic phases. In this book domain state–interface diagrams are presented for the interpretation of heterophase states in perovskite-type ferroelectric solid solutions. It allows to describe the stress relief in the presence of polydomain phases, the behavior of unit-cell parameters of coexisting phases and the effect of external electric fields. The novelty of the book consists in (i) the first systematization of data about heterophase states and their evolution in ferroelectric solid solutions (ii) the general interpretation of heterophase and domain structures at changing temperature, composition or electric field (iii) the complete analysis of interconnection domain structures, unit-cell parameters changes, heterophase structures and stress relief.

  6. Emerging analytical separation techniques with high throughput potential for pharmaceutical analysis, part I: Stationary phase and instrumental developments in LC.

    Science.gov (United States)

    Pieters, Sigrid; Dejaegher, Bieke; Vander Heyden, Yvan

    2010-07-01

    In recent years, a trend of change has been observed within pharmaceutical industry. As modern drug discovery has reached a remarkable level of complexity and drugs need to be discovered, developed and produced against strict timelines and within cost- and regulatory constraints, industry seeks "lean" solutions to increase productivity. Among them, increasing the sample throughput of the ever-growing number of necessary (routine) analyses has become a popular target to cut precious time. For the last thirty years, High-Performance Liquid Chromatography (HPLC) has been the leading technology when it comes to various analyses in pharmaceutical industry; however, its necessity of serial analyses taking typically 10-45 min has been a sample throughput-limiting barrier. Lately, the fundamentals of HPLC have been exploited to raise new technologies that can speed up analyses to ground breaking limits, without compromising separation efficiency. This paper reviews some promising technologies, i.e. totally porous sub-2microm particles accompanied by pressures up to 1000 bar (Ultra-Performance Liquid Chromatography or UPLC), fused-core particle technology, monolithic supports and High Temperature Liquid Chromatography (HTLC), having the potential to take LC to the next level in pharmaceutical industry. As each analytical method has its own demands, the advances of the above technologies are discussed for different applications in pharmaceutical analysis where high-throughput analysis can be meaningful, i.e. in a drug discovery and development setting, and in quality operations. Both chemical and biological pharmaceuticals are considered. We discuss the perspectives of these technologies and their realizations up to now in high-throughput pharmaceutical analysis.

  7. Surface phase transitions in cu-based solid solutions

    Science.gov (United States)

    Zhevnenko, S. N.; Chernyshikhin, S. V.

    2017-11-01

    We have measured surface energy in two-component Cu-based systems in H2 + Ar gas atmosphere. The experiments on solid Cu [Ag] and Cu [Co] solutions show presence of phase transitions on the surfaces. Isotherms of the surface energy have singularities (the minimum in the case of copper solid solutions with silver and the maximum in the case of solid solutions with cobalt). In both cases, the surface phase transitions cause deficiency of surface miscibility: formation of a monolayer (multilayer) (Cu-Ag) or of nanoscale particles (Cu-Co). At the same time, according to the volume phase diagrams, the concentration and temperature of the surface phase transitions correspond to the solid solution within the volume. The method permits determining the rate of diffusional creep in addition to the surface energy. The temperature and concentration dependence of the solid solutions' viscosity coefficient supports the fact of the surface phase transitions and provides insights into the diffusion properties of the transforming surfaces.

  8. Liquid-phase sample preparation method for real-time monitoring of airborne asbestos fibers by dual-mode high-throughput microscopy.

    Science.gov (United States)

    Cho, Myoung-Ock; Kim, Jung Kyung; Han, Hwataik; Lee, Jeonghoon

    2013-01-01

    Asbestos that had been used widely as a construction material is a first-level carcinogen recognized by the World Health Organization. It can be accumulated in body by inhalation causing virulent respiratory diseases including lung cancer. In our previous study, we developed a high-throughput microscopy (HTM) system that can minimize human intervention accompanied by the conventional phase contrast microscopy (PCM) through automated counting of fibrous materials and thus significantly reduce analysis time and labor. Also, we attempted selective detection of chrysotile using DksA protein extracted from Escherichia coli through a recombinant protein production technique, and developed a dual-mode HTM (DM-HTM) by upgrading the HTM device. We demonstrated that fluorescently-labeled chrysotile asbestos fibers can be identified and enumerated automatically among other types of asbestos fibers or non-asbestos particles in a high-throughput manner through a newly modified HTM system for both reflection and fluorescence imaging. However there is a limitation to apply DM-HTM to airborne sample with current air collecting method due to the difficulty of applying the protein to dried asbestos sample. Here, we developed a technique for preparing liquid-phase asbestos sample using an impinger normally used to collect odor molecules in the air. It would be possible to improve the feasibility of the dual-mode HTM by integrating a sample preparation unit for making collected asbestos sample dispersed in a solution. The new technique developed for highly sensitive and automated asbestos detection can be a potential alternative to the conventional manual counting method, and it may be applied on site as a fast and reliable environmental monitoring tool.

  9. Exact Integral Solutions for Two-Phase Flow

    Science.gov (United States)

    McWhorter, David B.; Sunada, Daniel K.

    1990-03-01

    Exact integral solutions for the horizontal, unsteady flow of two viscous, incompressible fluids are derived. Both one-dimensional and radial displacements are calculated with full consideration of capillary drive and for arbitrary capillary-hydraulic properties. One-dimensional, unidirectional displacement of a nonwetting phase is shown to occur increasingly like a shock front as the pore-size distribution becomes wider. This is in contrast to the situation when an inviscid nonwetting phase is displaced. The penetration of a nonwetting phase into porous media otherwise saturated by a wetting phase occurs in narrow, elongate distributions. Such distributions result in rapid and extensive penetration by the nonwetting phase. The process is remarkably sensitive to the capillary-hydraulic properties that determine the value of knw/kw at large wetting phase saturations, a region in which laboratory measurements provide the least resolution. The penetration of a nonwetting phase can be expected to be dramatically affected by the presence of fissures, worm holes, or other macropores. Calculations for radial displacement of a nonwetting phase resident at a small initial saturation show the displacement to be inefficient. The fractional flow of the nonwetting phase falls rapidly and, for a specific example, becomes 1% by the time one pore volume of water has been injected.

  10. Measured coexistence curves of phase-separated polymer solutions

    Science.gov (United States)

    Xia, K.-Q.; An, X.-Q.; Shen, W.-G.

    1996-10-01

    Measurements of the coexistence curves for phase-separated polymer solutions of polymethylmethacrylate in 3-octanone (PMMA/3-OCT) for six different molecular weights of PMMA have been carried out. We have tested the scaling behavior of the order parameter Δφ (the difference between polymer volume fractions in the two coexisting phases) for its dependence on the degree of polymerization N of the polymer chains and the reduced temperature ɛ=(Tc-T)/Tc. The experiments reveal that, in the asymptotic regime, the measured order parameter has power-law dependence on both N and ɛ, i.e., Δφ=3.8N-0.21ɛ0.34. Furthermore, when the symmerization procedure of Sanchez [J. Appl. Phys. 58, 2871 (1985)] is used to analyze the data, it suggests that ɛN0.46 may be used as a scaling variable for phase separated polymer solutions.

  11. Transition from monomeric phase to dynamic cluster phase in lysozyme protein solutions

    Science.gov (United States)

    Liu, Yun; Falus, Peter; Porcar, Lionel; Fratini, Emiliano; Chen, Wei-Ren; Faraone, Antonio; Hong, Kunlun; Baglioni, Piero

    2013-03-01

    Intermediate range order (IRO) has been recently observed in lysozyme solution that is caused by a combination of a short-range attraction and long-range repulsion. At very high concentration, there is observed cluster formation in lysozyme solutions that is one type of IRO structures. Here, we investigate the temperature effect on the dynamic cluster formation and identify the transition concentration from a monomeric protein phase to a cluster phase. The normalized short-time self-diffusion coefficient is not affected by changing attraction strength at the concentration of about 10% mass fraction, indicating that the system is still dominated by monomeric protein phase. However, at high concentrations, the average self-diffusion coefficient is sensitive to the change of short-range attraction strength, which is interpreted due to the growth of the size of dynamic clusters in solution. The transition concentration from dominating monomeric phase to dynamic cluster phase is estimated to be around 14 % mass fraction.

  12. Glycine phases formed from frozen aqueous solutions: Revisited

    Science.gov (United States)

    Surovtsev, N. V.; Adichtchev, S. V.; Malinovsky, V. K.; Ogienko, A. G.; Drebushchak, V. A.; Manakov, A. Yu.; Ancharov, A. I.; Yunoshev, A. S.; Boldyreva, E. V.

    2012-08-01

    Glycine phases formed when aqueous solutions were frozen and subsequently heated under different conditions were studied by Raman scattering, x-ray diffraction, and differential scanning calorimetry (DSC) techniques. Crystallization of ice Ih was observed in all the cases. On cooling at the rates of 0.5 K/min and 5 K/min, glassy glycine was formed as an intermediate phase which lived about 1 min or less only, and then transformed into β-polymorph of glycine. Quench cooling of glycine solutions (15% w/w) in liquid nitrogen resulted in the formation of a mixture of crystalline water ice Ih and a glassy glycine, which could be preserved at cryogenic temperatures (80 K) for an indefinitely long time. This mixture remained also quite stable for some time after heating above the cryogenic temperature. Subsequent heating under various conditions resulted in the transformation of the glycine glass into an unknown crystalline phase (glycine "X-phase") at 209-216 K, which at 218-226 K transformed into β-polymorph of glycine. The "X-phase" was characterized by Raman spectroscopy; it could be obtained in noticeable amounts using a special preparation technique and tentatively characterized by x-ray powder diffraction (P2, a = 6.648 Å, b = 25.867 Å, c = 5.610 Å, β = 113.12°); the formation of "X-phase" from the glycine glassy phase and its transformation into β-polymorph were followed by DSC. Raman scattering technique with its power for unambiguous identification of the crystalline and glassy polymorphs without limitation on the crystallite size helped us to follow the phase transformations during quenching, heating, and annealing. The experimental findings are considered in relation to the problem of control of glycine polymorphism on crystallization.

  13. Numerical solution of the optimized random phase approximation

    International Nuclear Information System (INIS)

    Pastore, G.; Matthews, F.; Akinlade, O.; Badirkhan, Z.

    1994-06-01

    An accurate, efficient and robust numerical method for the solution of the Optimized Random Phase Approximation (ORPA) of classical liquids is presented. The uniqueness of the solution of the ORPA is rigorously proved. The method, hinging on the characterization of the generating functions, significantly improves on previous algorithms. Higher accuracy is obtained by using the values of the unknown functions on the grid points as independent variables instead of the usual coefficients of an expansion in orthogonal polynomials. It is shown that minimizing a suitably modified functional with a conjugate-gradient algorithm results in a very efficient and robust algorithm. (author). 23 refs, 1 fig., 1 tab

  14. High-Throughput Study of Diffusion and Phase Transformation Kinetics of Magnesium-Based Systems for Automotive Cast Magnesium Alloys

    Energy Technology Data Exchange (ETDEWEB)

    Luo, Alan A [The Ohio State Univ., Columbus, OH (United States); Zhao, Ji-Cheng [The Ohio State Univ., Columbus, OH (United States); Riggi, Adrienne [National Energy Technology Lab. (NETL), Morgantown, WV (United States); Joost, William [US Dept. of Energy, Washington, DC (United States)

    2017-10-02

    The objective of the proposed study is to establish a scientific foundation on kinetic modeling of diffusion, phase precipitation, and casting/solidification, in order to accelerate the design and optimization of cast magnesium (Mg) alloys for weight reduction of U.S. automotive fleet. The team has performed the following tasks: 1) study diffusion kinetics of various Mg-containing binary systems using high-throughput diffusion multiples to establish reliable diffusivity and mobility databases for the Mg-aluminum (Al)-zinc (Zn)-tin (Sn)-calcium (Ca)-strontium (Sr)-manganese (Mn) systems; 2) study the precipitation kinetics (nucleation, growth and coarsening) using both innovative dual-anneal diffusion multiples and cast model alloys to provide large amounts of kinetic data (including interfacial energy) and microstructure atlases to enable implementation of the Kampmann-Wagner numerical model to simulate phase transformation kinetics of non-spherical/non-cuboidal precipitates in Mg alloys; 3) implement a micromodel to take into account back diffusion in the solid phase in order to predict microstructure and microsegregation in multicomponent Mg alloys during dendritic solidification especially under high pressure die-casting (HPDC) conditions; and, 4) widely disseminate the data, knowledge and information using the Materials Genome Initiative infrastructure (http://www.mgidata.org) as well as publications and digital data sharing to enable researchers to identify new pathways/routes to better cast Mg alloys.

  15. Insight into black hole phase transition from parametric solutions

    Science.gov (United States)

    Li, Dandan; Li, Shanshan; Mi, Li-Qin; Li, Zhong-Heng

    2017-12-01

    We consider the first-order phase transition of a charged anti-de Sitter black hole and introduce a new dimensionless parameter, ω =(Δ S /π Q2)2 . The parametric solutions of the two reduced volumes are obtained. Each volume is described by a piecewise analytic function. The demarcation point is located at ωd=12 (2 √{3 }-3 ). The volume function is smoothly connected at the point. We show that all properties of the coexistence curve can be studied from the two volume functions. In other words, an arbitrary reduced thermodynamic variable of the two coexisting phases is only a function of ω . Some phase diagrams are plotted by using parametric solutions. We find that, when the reduced pressure P ^>P^A (of order 7.4 ×10-4), the first-order phase transition of the black hole is similar to the van der Waals fluid. However, the similarity disappears when P ^≤P^A. At a van der Waals fluidlike stage, the values of the reduced Gibbs function and the reduced density average are equal. At a non-van der Waals fluid stage, the phase diagrams have extraordinarily rich structure. It is worth pointing out that the phase transition is very important for the low-pressure case since the pressure in essence is the cosmological constant, which is normally very small. Moreover, the thermodynamic behaviors as ω →0 are discussed, from which one can easily obtain some critical exponents and amplitudes for small-large black hole phase transitions.

  16. Interfacial tensions of phase-separated polymer solutions

    Science.gov (United States)

    Xia, K.-Q.; Franck, Carl; Widom, B.

    1992-07-01

    Measurements of the capillary length in phase-separated solutions of polymethylmethacrylate in 3-octanone (PMMA/3-OCT) for each of five different molecular weights of PMMA, and in phase-separated solutions of polystyrene in methylcyclohexane (PS/MCH) for a single molecular weight of polymer, are reported. Measurements on PMMA/3-OCT were by the sessile-drop method; those on PS/MCH were by both the sessile-drop and capillary-rise methods. Interfacial tensions are estimated from estimated density differences and the measured capillary lengths. A theoretically predicted scaling law for the dependence of capillary length on polymer molecular weight and temperature is tested and at least semiquantitatively verified. As by-products of the sample preparation, the molecular-weight dependences of the critical composition and critical solution temperature of PMMA/3-OCT were also determined. The volume fraction of polymer at the critical point, φc, is found to be proportional to the -0.37±0.01 power of the molecular weight, in agreement with values of this exponent found by others for polystyrene solutions.

  17. Aerosol spray pyrolysis & solution phase synthesis of nanostructures

    Science.gov (United States)

    Zhang, Hongwang

    This dissertation focuses on the synthesis of nanomaterials by both solution phase and gas phase methods. By the solution phase method, we demonstrate the synthesis of Au/CdS binary hybrid nanoparticles and the Au-induced growth of CdS nanorods. At higher reaction temperature, extremely uniform CdS nanorods were obtained. The size of the Au seed nanoparticles has an important influence on the length and diameter of the nanorods. In addition, preparation of peanut-like FePt-CdS hybrid nanoparticles by spontaneous epitaxial nucleation and growth of CdS onto FePt-seed nanoparticles in high-temperature organic solution is reported. The FePt-CdS hybrid nanoparticles reported here are an example of a bifunctional nanomaterial that combines size-dependent magnetic and optical properties. In the gas phase method, a spray pyrolysis aerosol synthesis method was used to produce tellurium dioxide nanoparticles and zinc sulfide nanoparticles. Tellurite glasses (amorphous TeO2 based materials) have two useful optical properties, high refractive index and high optical nonlinearity, that make them attractive for a range of applications. In the work presented here, TeO2 nanoparticles were prepared by spray pyrolysis of an aqueous solution of telluric acid, Te(OH)6. This laboratory-scale process is capable of producing up to 80 mg/hr of amorphous TeO2-nanoparticles with primary particle diameters from 10 to 40 nm, and allows their synthesis in significant quantities from an inexpensive and environmentally friendly precursor. Furthermore, both Er3+ doped and Er3+ and Yb3+ co-doped tellurium dioxide nanoparticles were synthesized by spray pyrolysis of an aqueous mixture of telluric acid with erbium/ytterbium salts, which exhibit the infrared to green visible upconversion phenomena. ZnS nanoparticles (NPs) were prepared by spray pyrolysis using zinc diethyldithiocarbamate as a single-source precursor. The home-built scanning mobility particle spectrometer (SMPS) is a useful tool for

  18. High-throughput Screening of ToxCast™ Phase I Chemicals in a Mouse Embryonic Stem Cell (mESC) Assay Reveals Disruption of Potential Toxicity Pathways

    Science.gov (United States)

    Little information is available regarding the potential for many commercial chemicals to induce developmental toxicity. The mESC Adherent Cell Differentiation and Cytoxicity (ACDC) assay is a high-throughput screen used to close this data gap. Thus, ToxCast™ Phase I chemicals wer...

  19. Flow-induced structured phase in nonionic micellar solutions.

    Science.gov (United States)

    Cardiel, Joshua J; Tonggu, Lige; de la Iglesia, Pablo; Zhao, Ya; Pozzo, Danilo C; Wang, Liguo; Shen, Amy Q

    2013-12-17

    In this work, we consider the flow of a nonionic micellar solution (precursor) through an array of microposts, with focus on its microstructural and rheological evolution. The precursor contains polyoxyethylene(20) sorbitan monooleate (Tween-80) and cosurfactant monolaurin (ML). An irreversible flow-induced structured phase (NI-FISP) emerges after the nonionic precursor flows through the hexagonal micropost arrays, when subjected to strain rates ~10(4) s(-1) and strain ~10(3). NI-FISP consists of close-looped micellar bundles and multiconnected micellar networks as evidenced by transmission electron microscopy (TEM) and cryo-electron microscopy (cryo-EM). We also conduct small-angle neutron scattering (SANS) measurements in both precursor and NI-FISP to illustrate the structural transition. We propose a potential mechanism for the NI-FISP formation that relies on the micropost arrays and the flow kinematics in the microdevice to induce entropic fluctuations in the micellar solution. Finally, we show that the rheological variation from a viscous precursor solution to a viscoelastic micellar structured phase is associated with the structural evolution from the precursor to NI-FISP.

  20. A theory of phase separation in asphaltene-micellar solutions

    Energy Technology Data Exchange (ETDEWEB)

    Pacheco Sanchez, Juan H. [Instituto Mexicano del Petroleo, Mexico D.F. (Mexico)

    2001-08-01

    A theory of phase separation in micellar solutions of asphaltene in aromatic hydrocarbons was reported in this paper, based on both the approach of the phase behavior of amphiphile/water micelles, and the self-association of asphaltene in aromatic core. Several experimental techniques have been used by different investigators showing the existence of some kind of critical micellar concentration (CMC) on asphaltenes in aromatic solutions. So, at least asphaltene-monomer and asphaltene-micellar phases are experimentally demonstrated facts. These two phases are the main purpose in this report on a theoretical model. Some results show the temperature versus asphaltene concentration phase diagram. The phase diagram is examined against the limited critical micelle concentration data for asphaltenes-in-toluene systems. Such phase diagram is also qualitatively examined against an experimental demonstration of phase separation. The asphaltene-micelle growth depends on the parameter K responsible for the shape and size of it. At the same time, parameter K depends on both the number of asphaltene-monomer associated in the asphaltene-micelle, and the chemical potentials in the interior and in the periphery of the micelle. An expression for getting the number of asphaltene-monomers self-associated in the asphaltene-micelle was obtained. [Spanish] Se reporta una teoria de separacion de fases en soluciones micelares de asfalteno en hidrocarburos aromaticos, basada tanto en la conducta de fase de micelas formadas por anififilos en agua como en la autoasociacion de asfaltenos en nucleos aromaticos. Se han usado diversas tecnicas experimentales por diferentes investigadores que demuestran la existancia de algun tipo de concentracion micelar critica (CMC) de soluciones de asfaltenos en aromaticos. Entonces, al menos las fases de asfalteno-monomerico y de asfalteno-micelar son hechos experimentalmente demostrados. Esta dos fases son el principal proposito de este reporte en un modelo

  1. Sucrose and KF quenching system for solution phase parallel synthesis.

    Science.gov (United States)

    Chavan, Sunil; Watpade, Rahul; Toche, Raghunath

    2016-01-01

    The KF, sucrose (table sugar) exploited as quenching system in solution phase parallel synthesis. Excess of electrophiles were covalently trapped with hydroxyl functionality of sucrose and due to polar nature of sucrose derivative was solubilize in water. Potassium fluoride used to convert various excess electrophilic reagents such as acid chlorides, sulfonyl chlorides, isocyanates to corresponding fluorides, which are less susceptible for hydrolysis and subsequently sucrose traps these fluorides and dissolves them in water thus removing them from reaction mixture. Various excess electrophilic reagents such as acid chlorides, sulfonyl chlorides, and isocyanates were quenched successfully to give pure products in excellent yields.

  2. Structure and phase behavior of aqueous methylcellulose solutions

    Science.gov (United States)

    McAllister, John; Schmidt, Peter; Lodge, Timothy; Bates, Frank

    2015-03-01

    Cellulose ethers (CE) constitute a multi-billion dollar industry, and have found end uses in a broad array of applications from construction materials, food products, personal care products, and pharmaceuticals for more than 80 years. Methylcellulose (MC, with the trade name METHOCEL™) is a CE in which there is a partial substitution of -OH groups with -OCH3 groups. This results in a polymer that is water-soluble at low temperatures, and aqueous solutions of MC display gelation and phase separation at higher temperatures. The nature of MC gelation has been debated for many years, and this project has made significant advances in the understanding of the solution properties of CEs. We have characterized a fibrillar structure of MC gels by cryogenic transmission electron microscopy (cryo-TEM) and small angle neutron scattering (SANS). Using light scattering, turbidity measurements, and dynamic mechanical spectroscopy (DMS) we report that MC microphase separates by nucleation and growth of fibril aggregates, and is a different process from LCST phase separation.

  3. High Throughput Petrochronology and Sedimentary Provenance Analysis by Automated Phase Mapping and LAICPMS

    Science.gov (United States)

    Vermeesch, Pieter; Rittner, Martin; Petrou, Ethan; Omma, Jenny; Mattinson, Chris; Garzanti, Eduardo

    2017-11-01

    The first step in most geochronological studies is to extract dateable minerals from the host rock, which is time consuming, removes textural context, and increases the chance for sample cross contamination. We here present a new method to rapidly perform in situ analyses by coupling a fast scanning electron microscope (SEM) with Energy Dispersive X-ray Spectrometer (EDS) to a Laser Ablation Inductively Coupled Plasma Mass Spectrometer (LAICPMS) instrument. Given a polished hand specimen, a petrographic thin section, or a grain mount, Automated Phase Mapping (APM) by SEM/EDS produces chemical and mineralogical maps from which the X-Y coordinates of the datable minerals are extracted. These coordinates are subsequently passed on to the laser ablation system for isotopic analysis. We apply the APM + LAICPMS method to three igneous, metamorphic, and sedimentary case studies. In the first case study, a polished slab of granite from Guernsey was scanned for zircon, producing a 609 ± 8 Ma weighted mean age. The second case study investigates a paragneiss from an ultra high pressure terrane in the north Qaidam terrane (Qinghai, China). One hundred seven small (25 µm) metamorphic zircons were analyzed by LAICPMS to confirm a 419 ± 4 Ma age of peak metamorphism. The third and final case study uses APM + LAICPMS to generate a large provenance data set and trace the provenance of 25 modern sediments from Angola, documenting longshore drift of Orange River sediments over a distance of 1,500 km. These examples demonstrate that APM + LAICPMS is an efficient and cost effective way to improve the quantity and quality of geochronological data.

  4. A global view of the phase transitions of SnO2 in rechargeable batteries based on results of high throughput calculations

    KAUST Repository

    Cheng, Yingchun

    2015-08-28

    Lithium, sodium and magnesium have attracted wide attention as potential ions for rechargeable batteries. The Materials Project database of high throughput first principles calculations is used to investigate the phase transitions of SnO2 during ion intercalation and extraction. Various intermediate phases are predicted to be formed during the first intercalation, whereas in later cycles other intermediate phases are encountered. The volume expansions after intercalation and extraction are analyzed. We show that different lithium and sodium oxide products found in recent experiments are due to different oxygen chemical potentials.

  5. Formation of the second organic phase during uranyl nitrate extraction from aqueous solution by 30% tributylphosphate solution in paraffin

    International Nuclear Information System (INIS)

    Yhrkin, V.G.

    1996-01-01

    For extraction systems aqueous solution of uranyl nitrate-30% solution of tributylphosphate in individual paraffins from C 13 to C 17 the influence of the second organic phase of uranyl nitrate concentration in aqueous and organic phases, the length of hydrocarbon chain of paraffin hydrocarbon and temperature from 25 to 50 deg C on formation conditions has been defected. A special method of achieving the conditions of organic phase stratification from three-phase region, involving definition of equilibrium phases composition by density and refractive index, has been elaborated for more precise definition of organic phase homogeneity region. It has been revealed that without addition of nitric acid to uranyl nitrate solution the organic phase homogeneity limits can be achieved solely on paraffins C 15 , C 16 and C 17 and only under conditions similar to equeous phase saturation in terms of uranyl nitrate. 16 refs., 2 figs

  6. Construction of solutions in certain differential games with phase constraints

    International Nuclear Information System (INIS)

    Grigor'eva, S V; Uspenskii, A A; Ushakov, V N; Pakhotinskikh, V Yu

    2005-01-01

    A differential approach-evasion game with fixed termination time is studied. It is assumed that the phase vector of the conflict-control system is subjected to constraints that form a closed set in the position space. The ideology of stable bridges is used for solving the problem. A method of convolution is proposed, which is used in several problems for constructing explicitly the stable absorption operator defining the stable bridges. A method of approximate construction of the maximal stable bridge in this game is suggested. The relations are written down that define a system of sets approximating the maximal stable bridge, and a control procedure with a guide is described, which can be used for obtaining an approximate solution of the approach problem.

  7. A solution phase fabrication of magnetic nanoparticles encapsulated in carbon

    International Nuclear Information System (INIS)

    Wei Xianwen; Zhu Guoxing; Xia Chuanjun; Ye Yin

    2006-01-01

    To avoid high energy consumption, intensive use of hardware and high cost in the manufacture of nanoparticles encapsulated in carbon, a simple, efficient and economical solution-phase method for the fabrication of FeNi at C nanostructures has been explored. The reaction to the magnetic metal at C structures here is conducted at a relatively low temperature (160 deg. C) and this strategy can be transferred to prepare other transition metal at C core-shell nanostructures. The saturation magnetization of metal in metal at C nanostructures is similar to those of the corresponding buck metals. Magnetic metal at C nanostructures with magnetic metal nanoparticles inside and a functionalized carbon surface outside may not only provide the opportunity to tailor the magnetic properties for magnetic storage devices and therapeutics but also make possible the loading of other functional molecules (e.g. enzymes, antigens) for clinic diagnostics, molecular biology, bioengineering, and catalysis

  8. NMR studies of phase behaviour in polyacrylonitrile solutions

    International Nuclear Information System (INIS)

    Golightly, J.A.

    1998-10-01

    The aim of the thesis was to study the phase behaviour of aqueous polyacrylonitrile/NaSCN solutions using a variety of nuclear magnetic resonance techniques. Polyacrylonitrile (PAN) is the basis of the acrylic fibre industry, as such fibres contain at least 85% PAN. Despite this industrial importance, the available literature describing the phase behaviour of PAN in solution is far from comprehensive. Bulk 1 H NMR relaxation measurements were carried out over a wide range of concentrations and temperatures to probe the molecular dynamics of the PAN and water molecules. The relaxation data was found to be biexponential decay for all samples, the relative amplitudes of which were shown to be equal to the ratio of PAN protons to water protons. Both species were found to be in the regime of rapid molecular motion. Bulk 1 H NMR self diffusion measurements, using the PFGSTE technique, exhibited a bi-exponential decay of the echo amplitudes. By careful selection of the observation time, Δ, it was possible to independently probe the water and PAN translational diffusion. A background gradient, resulting from inhomogeneities of the magnetic field, complicated the analysis of the data and a novel polynomial least squares fitting procedure was devised to overcome this effect. The measured attenuation of the water diffusion coefficients (D∼10 -6 -10 -5 cm 2 s -1 ) with increasing PAN volume fraction was modelled according to various theories, including free volume and scaling laws. The study of the PAN diffusion coefficient (D∼10 -7 -10 -6 cm 2 s -1 ) was limited by the experimental constraints of the NMR spectrometer. A 1 H NMR one-dimensional imaging technique was used to study the non-solvent induced phase separation (coagulation) of a PAN solution. The time dependence of the measured profiles allowed observation of the coagulation process. A diffusion model was developed to fit the experimental data using a semi-infinite diffusion framework. The fitting parameters

  9. Spontaneous vesicle phase formation by pseudogemini surfactants in aqueous solutions.

    Science.gov (United States)

    Sun, Nan; Shi, Lijuan; Lu, Fei; Xie, Shuting; Zheng, Liqiang

    2014-08-14

    The phase behavior of a kind of pseudogemini surfactant in aqueous solutions, formed by the mixture of sodium dodecyl benzene sulfonate (SDBS) and butane-1,4-bis (methylimidazolium bromide) ([mim-C4-mim]Br2) or butane-1,4-bis(methylpyrrolidinium bromide) ([mpy-C4-mpy]Br2) in a molar ratio of 2 : 1, is reported in the present work. When [mim-C4-mim]Br2 or [mpy-C4-mpy]Br2 is mixed with SDBS in aqueous solutions, one cationic [mim-C4-mim]Br2 or [mpy-C4-mpy]Br2 molecule "bridges" two SDBS molecules by noncovalent interactions (e.g. electrostatic, π-π stacking, and σ-π interactions), behaving like a pseudogemini surfactant. Vesicles can be formed by this kind of pseudogemini surfactant, determined by freeze-fracture transmission electron microscopy (FF-TEM) or cryogenic-transmission electron microscopy (cryo-TEM) and dynamic light scattering (DLS). The mixed system of sodium dodecyl sulfate (SDS) with [mim-C4-mim]Br2 or [mpy-C4-mpy]Br2 was also constructed, and only micelles were observed. We infer that a pseudogemini surfactant is formed under the synergic effect of electrostatic, π-π stacking, and σ-π interactions in the SDBS/[mim-C4-mim]Br2/H2O system, while electrostatic attraction and hydrophobic interactions may provide the directional force for vesicle formation in the SDBS/[mpy-C4-mpy]Br2/H2O system.

  10. GaN Bulk Growth and Epitaxy from Ca-Ga-N Solutions, Phase I

    Data.gov (United States)

    National Aeronautics and Space Administration — This SBIR proposal addresses the liquid phase epitaxy (LPE) of gallium nitride (GaN) films using nitrogen-enriched metal solutions. Growth of GaN from solutions...

  11. Phase separation during freezing upon warming of aqueous solutions

    Science.gov (United States)

    Bogdan, A.; Loerting, T.

    2014-11-01

    Using differential scanning calorimetry, we show that the addition of solute(s) to emulsified water lowers the freezing temperature to nanodrops adsorbed on fumed silica resemble bulk water more than water confined in nanoscaled confinement and also more than nanoscaled water domains in aqueous solution.

  12. Direct NMR Monitoring of Phase Separation Behavior of Highly Supersaturated Nifedipine Solution Stabilized with Hypromellose Derivatives.

    Science.gov (United States)

    Ueda, Keisuke; Higashi, Kenjirou; Moribe, Kunikazu

    2017-07-03

    We investigated the phase separation behavior and maintenance mechanism of the supersaturated state of poorly water-soluble nifedipine (NIF) in hypromellose (HPMC) derivative solutions. Highly supersaturated NIF formed NIF-rich nanodroplets through phase separation from aqueous solution containing HPMC derivative. Dissolvable NIF concentration in the bulk water phase was limited by the phase separation of NIF from the aqueous solution. HPMC derivatives stabilized the NIF-rich nanodroplets and maintained the NIF supersaturation with phase-separated NIF for several hours. The size of the NIF-rich phase was different depending on the HPMC derivatives dissolved in aqueous solution, although the droplet size had no correlation with the time for which NIF supersaturation was maintained without NIF crystallization. HPMC acetate and HPMC acetate succinate (HPMC-AS) effectively maintained the NIF supersaturation containing phase-separated NIF compared with HPMC. Furthermore, HPMC-AS stabilized NIF supersaturation more effectively in acidic conditions. Solution 1 H NMR measurements of NIF-supersaturated solution revealed that HPMC derivatives distributed into the NIF-rich phase during the phase separation of NIF from the aqueous solution. The hydrophobicity of HPMC derivative strongly affected its distribution into the NIF-rich phase. Moreover, the distribution of HPMC-AS into the NIF-rich phase was promoted at lower pH due to the lower aqueous solubility of HPMC-AS. The distribution of a large amount of HPMC derivatives into NIF-rich phase induced the strong inhibition of NIF crystallization from the NIF-rich phase. Polymer distribution into the drug-rich phase directly monitored by solution NMR technique can be a useful index for the stabilization efficiency of drug-supersaturated solution containing a drug-rich phase.

  13. Electrochemical processing of nitrate waste solutions. Phase 2, Final report

    Energy Technology Data Exchange (ETDEWEB)

    Genders, D.; Weinberg, N.; Hartsough, D. [Electrosynthesis Co., Inc., Cheektowaga, NY (US)

    1992-10-07

    The second phase of research performed at The Electrosynthesis Co., Inc. has demonstrated the successful removal of nitrite and nitrate from a synthetic effluent stream via a direct electrochemical reduction at a cathode. It was shown that direct reduction occurs at good current efficiencies in 1,000 hour studies. The membrane separation process is not readily achievable for the removal of nitrites and nitrates due to poor current efficiencies and membrane stability problems. A direct reduction process was studied at various cathode materials in a flow cell using the complete synthetic mix. Lead was found to be the cathode material of choice, displaying good current efficiencies and stability in short and long term tests under conditions of high temperature and high current density. Several anode materials were studied in both undivided and divided cell configurations. A divided cell configuration was preferable because it would prevent re-oxidation of nitrite by the anode. The technical objective of eliminating electrode fouling and solids formation was achieved although anode materials which had demonstrated good stability in short term divided cell tests corroded in 1,000 hour experiments. The cause for corrosion is thought to be F{sup {minus}} ions from the synthetic mix migrating across the cation exchange membrane and forming HF in the acid anolyte. Other possibilities for anode materials were explored. A membrane separation process was investigated which employs an anion and cation exchange membrane to remove nitrite and nitrate, recovering caustic and nitric acid. Present research has shown poor current efficiencies for nitrite and nitrate transport across the anion exchange membrane due to co-migration of hydroxide anions. Precipitates form within the anion exchange membranes which would eventually result in the failure of the membranes. Electrochemical processing offers a highly promising and viable method for the treatment of nitrate waste solutions.

  14. Analytical solution for two-phase flow in a wellbore using the drift-flux model

    Energy Technology Data Exchange (ETDEWEB)

    Pan, L.; Webb, S.W.; Oldenburg, C.M.

    2011-11-01

    This paper presents analytical solutions for steady-state, compressible two-phase flow through a wellbore under isothermal conditions using the drift flux conceptual model. Although only applicable to highly idealized systems, the analytical solutions are useful for verifying numerical simulation capabilities that can handle much more complicated systems, and can be used in their own right for gaining insight about two-phase flow processes in wells. The analytical solutions are obtained by solving the mixture momentum equation of steady-state, two-phase flow with an assumption that the two phases are immiscible. These analytical solutions describe the steady-state behavior of two-phase flow in the wellbore, including profiles of phase saturation, phase velocities, and pressure gradients, as affected by the total mass flow rate, phase mass fraction, and drift velocity (i.e., the slip between two phases). Close matching between the analytical solutions and numerical solutions for a hypothetical CO{sub 2} leakage problem as well as to field data from a CO{sub 2} production well indicates that the analytical solution is capable of capturing the major features of steady-state two-phase flow through an open wellbore, and that the related assumptions and simplifications are justified for many actual systems. In addition, we demonstrate the utility of the analytical solution to evaluate how the bottomhole pressure in a well in which CO{sub 2} is leaking upward responds to the mass flow rate of CO{sub 2}-water mixture.

  15. BioSAXS Sample Changer: a robotic sample changer for rapid and reliable high-throughput X-ray solution scattering experiments.

    Science.gov (United States)

    Round, Adam; Felisaz, Franck; Fodinger, Lukas; Gobbo, Alexandre; Huet, Julien; Villard, Cyril; Blanchet, Clement E; Pernot, Petra; McSweeney, Sean; Roessle, Manfred; Svergun, Dmitri I; Cipriani, Florent

    2015-01-01

    Small-angle X-ray scattering (SAXS) of macromolecules in solution is in increasing demand by an ever more diverse research community, both academic and industrial. To better serve user needs, and to allow automated and high-throughput operation, a sample changer (BioSAXS Sample Changer) that is able to perform unattended measurements of up to several hundred samples per day has been developed. The Sample Changer is able to handle and expose sample volumes of down to 5 µl with a measurement/cleaning cycle of under 1 min. The samples are stored in standard 96-well plates and the data are collected in a vacuum-mounted capillary with automated positioning of the solution in the X-ray beam. Fast and efficient capillary cleaning avoids cross-contamination and ensures reproducibility of the measurements. Independent temperature control for the well storage and for the measurement capillary allows the samples to be kept cool while still collecting data at physiological temperatures. The Sample Changer has been installed at three major third-generation synchrotrons: on the BM29 beamline at the European Synchrotron Radiation Facility (ESRF), the P12 beamline at the PETRA-III synchrotron (EMBL@PETRA-III) and the I22/B21 beamlines at Diamond Light Source, with the latter being the first commercial unit supplied by Bruker ASC.

  16. Pointwise asymptotic convergence of solutions for a phase separation model

    Czech Academy of Sciences Publication Activity Database

    Krejčí, Pavel; Zheng, S.

    2006-01-01

    Roč. 16, č. 1 (2006), s. 1-18 ISSN 1078-0947 Institutional research plan: CEZ:AV0Z10190503 Keywords : phase-field system * asymptotic phase separation * energy Subject RIV: BA - General Mathematics Impact factor: 1.087, year: 2006 http://aimsciences.org/journals/pdfs.jsp?paperID=1875&mode=full

  17. A direct comparison of protein structure in the gas and solution phase: the Trp-cage

    DEFF Research Database (Denmark)

    Patriksson, Alexandra; Adams, Christopher M; Kjeldsen, Frank

    2007-01-01

    Molecular dynamics simulations of zwitterions of the Trp-cage protein in the gas phase show that the most stable ion in vacuo has preserved the charge locations acquired in solution. A direct comparison of the gas and solution-phase structures reveals that, despite the similarity in charge location......, there is significant difference in the structures, with a substantial increase in hydrogen bonds and exposure of hydrophobic parts in the gas phase. The structure of the salt bridge in the gas phase is also much more stable than in the (experimental) solution structure....

  18. Solutions without phase-slip for the Ginsburg-Landau equation

    International Nuclear Information System (INIS)

    Collet, P.; Eckmann, J.P.

    1992-01-01

    We consider the Ginsburg-Landau equation for a complex scalar field in one dimension and consider initial data which have two different stationary solutions as their limits in space as x→±∞. If these solutions are not very different, then we show that the initial data will evolve to a stationary solution by a 'phase melting' process which avoids 'phase slips,' i.e., which does not go through zero amplitude. (orig.)

  19. Emergence of biaxial nematic phases in solutions of semiflexible dimers

    Science.gov (United States)

    Vaghela, Arvin; Teixeira, Paulo I. C.; Terentjev, Eugene M.

    2017-10-01

    We investigate the isotropic, uniaxial nematic and biaxial nematic phases, and the transitions between them, for a model lyotropic mixture of flexible molecules consisting of two rigid rods connected by a spacer with variable bending stiffness. We apply density-functional theory within the Onsager approximation to describe strictly excluded-volume interactions in this athermal model and to self-consistently find the orientational order parameters dictated by its complex symmetry, as functions of the density. Earlier work on lyotropic ordering of rigid bent-rod molecules is reproduced and extended to show explicitly the continuous phase transition at the Landau point, at a critical bend angle of 36∘. For flexible dimers with no intrinsic biaxiality, we find that a biaxial nematic phase can nevertheless form at a sufficiently high density and low bending stiffness. For bending stiffness κ >0.86 kBT , this biaxial phase manifests as dimer bending fluctuations occurring preferentially in one plane. When the dimers are more flexible, κ the modal shape of the fluctuating dimer is a V with an acute opening angle, and one of the biaxial order parameters changes sign, indicating a rotation of the directors. These two regions are separated by a narrow strip of uniaxial nematic in the phase diagram, which we generate in terms of the spacer stiffness and particle density.

  20. Identification of phase structure of plated zinc alloys based on a linear voltammetry in alkaline solutions

    Directory of Open Access Journals (Sweden)

    Lina V. Petrenko

    2016-12-01

    Full Text Available The purpose of research was the development of new and effective technique of electroplatings phase composition analysis by inversion voltammetric methods. As a result the possibility of the phase composition of the plated zinc-based alloys identification using anodic linear voltammetry in alkaline solutions was shown. The phase composition Zn–(0.27–9.4% Fe alloy electroplated from alkaline zincate solutions was defined based on voltammetry data. As part of the Zn–Fe alloys the phase of hexagonal structure was found which is absent in the equilibrium phase diagram. The ratio of hexagonal crystal lattice axes (c/a and the electron concentration (e/a for this phase are significantly different from the corresponding values for the primary solid solution η. From the analysis of c/a and e/a values of investigated Zn–Fe alloy the defined phase was identified as a solid solution phase type ε. It also was shown that anodic linear voltammetry accomplished in alkaline solutions is more sensitive to the identification of the phase composition of zinc alloys than the traditional X-ray method and stripping voltammetry.

  1. Hydrated phases and pore solution composition in cementsolidified saltstone waste forms

    Directory of Open Access Journals (Sweden)

    Philip J.

    2013-07-01

    Full Text Available The mineral phases and pore solution composition of hydrated cementsolidified synthetic saltstone waste forms are quantified using thermogravimetric analysis, quantitative X-ray powder diffraction, and inductively coupled plasma atomic emission spectroscopy. Although the synthetic waste contained additional sulfate, the overall chemistry of the system suppressed the formation of sulfate-bearing mineral phases. This was corroborated by the pore solution analysis that indicated very high sulfur concentrations. After one year of hydration, the mineral phases present and the composition of the pore solution are stable, and are generally consistent with expectations based on the hydration of high volume portland cement replacement mixtures.

  2. Images of Light - Is phasing out the solution?

    DEFF Research Database (Denmark)

    Jensen, Charlotte Louise; Remmen, Arne

    2012-01-01

    approximately 20% of the world’s total energy consumption was consumed by lighting (Brown, 2010) which calls for attention to how energy consumption from lighting may be reduced. A strategy for phasing out the worst-performing light bulbs for domestic use is included in the European Ecodesign directive (2005...

  3. Technology Support for High-Throughput Processing of Thin-Film CdTe PV Modules Annual Technical Report, Phase II

    Energy Technology Data Exchange (ETDEWEB)

    Rose, D.H.; Powell, R.C.; Karpov, V.; Grecu, D.; Jayamaha, U.; Dorer, G.L. (First Solar, L.L.C.)

    2001-02-05

    Results and conclusions from Phase II of a three-year subcontract are presented. The subcontract, entitled Technology Support for High-Throughput Processing of Thin-Film CdTe PV Modules, is First Solar's portion of the Thin-Film Photovoltaic Partnership Program. The research effort of this subcontract is divided into four areas of effort: (1) process and equipment development, (2) efficiency improvement, (3) characterization and analysis, and (4) environmental, health, and safety. As part of the process and equipment development effort, a new semiconductor deposition system with a throughput of 3 m2/min was completed, and a production line in a new 75,000 ft2 facility was started and is near completion. As part of the efficiency-improvement task, research was done on cells and modules with thin CdS and buffer layers as way to increase photocurrent with no loss in the other photovoltaic characteristics. A number of activities were part of the characterization and analysis task, including developing a new admittance spectroscopy system, with a range of 0.001 Hz to 100 kHz, to characterize cells. As part of the environmental, health, and safety task, the methanol-based CdCl2 process was replaced with aqueous-CdCl2. This change enabled the retention of a De Minimus level of emissions for the manufacturing plant, so no permitting is required.

  4. Selected topics in solution-phase biomolecular NMR spectroscopy

    Science.gov (United States)

    Kay, Lewis E.; Frydman, Lucio

    2017-05-01

    Solution bio-NMR spectroscopy continues to enjoy a preeminent role as an important tool in elucidating the structure and dynamics of a range of important biomolecules and in relating these to function. Equally impressive is how NMR continues to 'reinvent' itself through the efforts of many brilliant practitioners who ask increasingly demanding and increasingly biologically relevant questions. The ability to manipulate spin Hamiltonians - almost at will - to dissect the information of interest contributes to the success of the endeavor and ensures that the NMR technology will be well poised to contribute to as yet unknown frontiers in the future. As a tribute to the versatility of solution NMR in biomolecular studies and to the continued rapid advances in the field we present a Virtual Special Issue (VSI) that includes over 40 articles on various aspects of solution-state biomolecular NMR that have been published in the Journal of Magnetic Resonance in the past 7 years. These, in total, help celebrate the achievements of this vibrant field.

  5. Formation of soft magnetic high entropy amorphous alloys composites containing in situ solid solution phase

    Science.gov (United States)

    Wei, Ran; Sun, Huan; Chen, Chen; Tao, Juan; Li, Fushan

    2018-03-01

    Fe-Co-Ni-Si-B high entropy amorphous alloys composites (HEAACs), which containing high entropy solid solution phase in amorphous matrix, show good soft magnetic properties and bending ductility even in optimal annealed state, were successfully developed by melt spinning method. The crystallization phase of the HEAACs is solid solution phase with body centered cubic (BCC) structure instead of brittle intermetallic phase. In addition, the BCC phase can transformed into face centered cubic (FCC) phase with temperature rise. Accordingly, Fe-Co-Ni-Si-B high entropy alloys (HEAs) with FCC structure and a small amount of BCC phase was prepared by copper mold casting method. The HEAs exhibit high yield strength (about 1200 MPa) and good plastic strain (about 18%). Meanwhile, soft magnetic characteristics of the HEAs are largely reserved from HEAACs. This work provides a new strategy to overcome the annealing induced brittleness of amorphous alloys and design new advanced materials with excellent comprehensive properties.

  6. Solution Concept of Modular Single Phase Active Power Filters

    Directory of Open Access Journals (Sweden)

    Marek Roch

    2006-01-01

    Full Text Available This paper investigates a modular or a decentralised single-phase active power filter control strategy. It is based on the evaluation of the harmonic reference load currents for the active power filter blocks operating under specific harmonic frequencies. The underlying principle of the modular active power filter is explained and it is shown how the required reference harmonic currents can be evaluated. Simulation results demonstrated the improvement in the dynamic performance of the modular active power filter presented here in comparison with the conventional type.

  7. Experimental investigation of Cs 137 distribution in a system of aquatic solution - solid phase - plant

    International Nuclear Information System (INIS)

    Marchiulioniene, D.; Kiponas, D.; Lukshiene, B.

    2005-01-01

    Investigation of Cs 137 accumulation in the plant Lepidium sativum L. (seeds, roots, aboveground part) and in the solid phase from the aquatic solution under laboratory conditions was performed. According to the obtained results, evaluation of Cs 137 distribution in the system aquatic solution - solid phase - plant and transfer of this radionuclide from the root system to the plant aboveground part during the plant growth process was done. (authors)

  8. Innovative phased array ultrasonic inspection solution for large rotor shafts

    Energy Technology Data Exchange (ETDEWEB)

    Maes, G.; Devos, D.; Tremblay, P., E-mail: gmaes@zetec.com [Zetec, Ville de Quebec, Quebec (Canada)

    2016-05-15

    The increasing needs of energy production led to new rotor shaft designs with larger dimensions. A new generation of nuclear power plants is already being deployed worldwide with such heavy components. Their implementation requires new inspection tools in order to guarantee the public safety and to ensure the quality of these critical parts. Due to the long sound path, conventional ultrasonic (UT) techniques cannot provide adequate detectability of the reference reflectors required by the existing codes. Also, some standards require multiple angle beams to be applied in addition to the straight beam inspection, and this leads to long inspection times. This paper will address the implementation and validation of phased array (PA) UT techniques, using a semi-flexible 2D array probe, for the inspection of large mono-block rotor shaft forgings. It will show how the beam focusing and steering capabilities of phased array UT probes can be used to overcome the issues occurring with conventional UT probes. Results of acoustic beam simulation, as well as detectability measurements and data acquisitions on representative test specimens will be presented and compared with conventional UT performance. Various aspects of the hardware and software specification will be addressed, as well as the potential reduction of the total inspection time. (author)

  9. High-Throughput Single-Particle Analysis of Metal-Enhanced Fluorescence in Free Solution Using Ag@SiO2Core-Shell Nanoparticles.

    Science.gov (United States)

    Yan, Ya; Meng, Lingyan; Zhang, Wenqiang; Zheng, Yan; Wang, Shuo; Ren, Bin; Yang, Zhilin; Yan, Xiaomei

    2017-09-22

    Metal-enhanced fluorescence (MEF) based on localized surface plasmon resonance (LSPR) is an effective strategy to increase the detection sensitivity in biotechnology and biomedicine. Because plasmonic nanoparticles are intrinsically heterogeneous, high-throughput single-particle analysis of MEF in free solution are highly demanded for the mechanistic understanding and control of this nanoscale process. Here, we report the application of a laboratory-built high-sensitivity flow cytometer (HSFCM) to investigate the fluorescence-enhancing effect of individual plasmonic nanoparticles on nearby fluorophore molecules. Ag@SiO 2 core-shell nanoparticles were used as the model system which comprised a silver core, a silica shell, and an FITC-doped thin layer of silica shell. FITC-doped silica nanoparticles of the same particle size but without silver core were used as the counterparts. Both the side scattering and fluorescence signals of single nanoparticles in suspension were measured simultaneously by the HSFCM at a speed of thousands of particles per minute. The roles of silver core size (40-100 nm) and fluorophore-metal distance (5-30 nm) were systematically examined. Fluorescence enhancement factor exceeding 30 was observed at silver core size of 70 nm and silica shell thickness of 5 nm. Compared with ensemble-averaged spectrofluorometric measurements, our experimental observation at the single-particle level was well supported by the finite difference time domain (FDTD) calculation. It allows us to achieve a fundamental understanding of MEF, which is important to the design and control of plasmonic nanostructures for efficient fluorescence enhancement.

  10. Functional Ceramic Ferroelectromagnetic Materials in Single Phase Solid-Solutions

    Science.gov (United States)

    2007-12-05

    PbTiO3)1-x, where x= 0.10, 0.20, 0.30, 0.40, 0.67. ( work is still going on) Introduction: Recently BaTiO3 is doped with Ni and Co to get...xBaxMnO3 was expected to enhance the magnetic properties. LaMnO3 is an antiferromagnetic insulator and have cubic perovskite structure. The doping with...research in solid solutions like x (BiFeO3)-(1-x) (PbTiO3) ( BF-PT), BiFeO3- BaTiO3 , BiFeO3- Pb(FeNb)O3, BiFeO3-ReFeO3- BaTiO3 .Mainly the aim of the

  11. Phase Space of Rolling Solutions of the Tippe Top

    Directory of Open Access Journals (Sweden)

    S. Torkel Glad

    2007-03-01

    Full Text Available Equations of motion of an axially symmetric sphere rolling and sliding on a plane are usually taken as model of the tippe top. We study these equations in the nonsliding regime both in the vector notation and in the Euler angle variables when they admit three integrals of motion that are linear and quadratic in momenta. In the Euler angle variables (θ,φ,ψ these integrals give separation equations that have the same structure as the equations of the Lagrange top. It makes it possible to describe the whole space of solutions by representing them in the space of parameters (D,λ,E being constant values of the integrals of motion.

  12. Crystallization of Trehalose in Frozen Solutions and its Phase Behavior during Drying

    Energy Technology Data Exchange (ETDEWEB)

    Sundaramurthi, Prakash; Patapoff, Thomas W.; Suryanarayanan, Raj (Genentech); (UMM)

    2015-02-19

    To study the crystallization of trehalose in frozen solutions and to understand the phase transitions during the entire freeze-drying cycle. Aqueous trehalose solution was cooled to -40 C in a custom-designed sample holder. The frozen solution was warmed to -18 C and annealed, and then dried in the sample chamber of the diffractometer. XRD patterns were continuously collected during cooling, annealing and drying. After cooling, hexagonal ice was the only crystalline phase observed. However, upon annealing, crystallization of trehalose dihydrate was evident. Seeding the frozen solution accelerated the solute crystallization. Thus, phase separation of the lyoprotectant was observed in frozen solutions. During drying, dehydration of trehalose dihydrate yielded a substantially amorphous anhydrous trehalose. Crystallization of trehalose, as trehalose dihydrate, was observed in frozen solutions. The dehydration of the crystalline trehalose dihydrate to substantially amorphous anhydrate occurred during drying. Therefore, analyzing the final lyophile will not reveal crystallization of the lyoprotectant during freeze-drying. The lyoprotectant crystallization can only become evident by continuous monitoring of the system during the entire freeze-drying cycle. In light of the phase separation of trehalose in frozen solutions, its ability to serve as a lyoprotectant warrants further investigation.

  13. Optimization of the coating procedure for a high-throughput 96-blade solid phase microextraction system coupled with LC-MS/MS for analysis of complex samples.

    Science.gov (United States)

    Mirnaghi, Fatemeh S; Chen, Yong; Sidisky, Leonard M; Pawliszyn, Janusz

    2011-08-01

    Biocompatible C18-polyacrylonitrile (PAN) coating was used as the extraction phase for an automated 96-blade solid phase microextraction (SPME) system with thin-film geometry. Three different methods of coating preparation (dipping, brush painting, and spraying) were evaluated; the spraying method was optimum in terms of its stability and reusability. The high-throughput sample preparation was achieved by using a robotic autosampler that enabled simultaneous preparation of 96 samples in 96-well-plate format. The increased volume of the extraction phase of the C18-PAN thin film coating resulted in significant enhancement in the extraction recovery when compared with that of the C18-PAN rod fibers. Various factors, such as reusability, reproducibility, pH stability, and reliability of the coating were evaluated. The results showed that the C18-PAN 96-blade SPME coating presented good extraction recovery, long-term reusability, good reproducibility, and biocompatibility. The limits of detection and quantitation were in the ranges of 0.1-0.3 and 0.5-1 ng/mL for all four analytes.

  14. Photoisomerization of ethyl ferulate: A solution phase transient absorption study

    Science.gov (United States)

    Horbury, Michael D.; Baker, Lewis A.; Rodrigues, Natércia D. N.; Quan, Wen-Dong; Stavros, Vasilios G.

    2017-04-01

    Ethyl ferulate (ethyl 4-hydroxy-3-methoxycinnamate) is currently used as a sunscreening agent in commercial sunscreen blends. Recent time-resolved gas-phase measurements have demonstrated that it possesses long-lived (>ns) electronic excited states, counterintuitive to what one might anticipate for an effective sunscreening agent. In the present work, the photodynamics of ethyl ferulate in cyclohexane, are explored using time-resolved transient electronic absorption spectroscopy, upon photoexcitation to the 11ππ∗ and 21ππ∗ states. We demonstrate that ethyl ferulate undergoes efficient non-radiative decay to repopulate the electronic ground state, mediated by trans-cis isomerization. These results strongly suggest that even mild perturbations induced by a non-polar solvent, as may be found in a closer-to-market sunscreen blend, may contribute to our understanding of ethyl ferulate's role as a sunscreening agent.

  15. Phases of polymer systems in solution studied via molecular dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Anderson, Joshua Allen [Iowa State Univ., Ames, IA (United States)

    2009-05-01

    Polymers are amazingly versatile molecules with a tremendous range of applications. Our lives would be very different without them. There would be no multitudes of plastic encased electronic gizmos, no latex paint on the walls and no rubber tires, just to name a few of the many commonplace polymer materials. In fact, life as we know it wouldn’t exist without polymers as two of the most essential types of molecules central to cellular life, Proteins and DNA, are both polymers! [1] With their wide range of application to a variety of uses, polymers are still a very active field in basic research. Of particular current interest is the idea of combining polymers with inorganic particles to form novel composite materials. [2] As computers are becoming faster, they are becoming all the more powerful tools for modeling and simulating real systems. With recent advances in computing on graphics processing units (GPUs) [3–7], questions can now be answered via simulation that could not even be asked before. This thesis focuses on the use of computer simulations to model novel polymerinorganic composite systems in order to predict what possible phases can form and under what conditions. The goal is to provide some direction for future experiments and to gain a deeper understanding of the fundamental physics involved. Along the way, there are some interesting and essential side-tracks in the areas of equilibrating complicated phases and accelerating the available computer power with GPU computing, both of which are necessary steps to enable the study of polymer nanocomposites.

  16. Liquid-liquid phase separation in concentrated solutions of non-crystallizable polymers by spinodal decomposition

    NARCIS (Netherlands)

    Smolders, C.A.; van Aartsen, J.J.

    1971-01-01

    Two mechanisms of liquid-liquid phase separation in polymer solutions are possible: nucleation and growth of one of the equilibrium phases, and decomposition by a spinodal mechanism. The conditions for and characteristics of both mechanisms are discussed. By combining a number of observations on

  17. Analytical solution of laminar-laminar stratified two-phase flows with curved interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Brauner, N.; Rovinsky, J.; Maron, D.M. [Tel-Aviv Univ. (Israel)

    1995-09-01

    The present study represents a complete analytical solution for laminar two-phase flows with curved interfaces. The solution of the Navier-Stokes equations for the two-phases in bipolar coordinates provides the `flow monograms` describe the relation between the interface curvature and the insitu flow geometry when given the phases flow rates and viscosity ratios. Energy considerations are employed to construct the `interface monograms`, whereby the characteristic interfacial curvature is determined in terms of the phases insitu holdup, pipe diameter, surface tension, fluids/wall adhesion and gravitation. The two monograms are then combined to construct the system `operational monogram`. The `operational monogram` enables the determination of the interface configuration, the local flow characteristics, such as velocity profiles, wall and interfacial shear stresses distribution as well as the integral characteristics of the two-phase flow: phases insitu holdup and pressure drop.

  18. Analytical solution of laminar-laminar stratified two-phase flows with curved interfaces

    International Nuclear Information System (INIS)

    Brauner, N.; Rovinsky, J.; Maron, D.M.

    1995-01-01

    The present study represents a complete analytical solution for laminar two-phase flows with curved interfaces. The solution of the Navier-Stokes equations for the two-phases in bipolar coordinates provides the 'flow monograms' describe the relation between the interface curvature and the insitu flow geometry when given the phases flow rates and viscosity ratios. Energy considerations are employed to construct the 'interface monograms', whereby the characteristic interfacial curvature is determined in terms of the phases insitu holdup, pipe diameter, surface tension, fluids/wall adhesion and gravitation. The two monograms are then combined to construct the system 'operational monogram'. The 'operational monogram' enables the determination of the interface configuration, the local flow characteristics, such as velocity profiles, wall and interfacial shear stresses distribution as well as the integral characteristics of the two-phase flow: phases insitu holdup and pressure drop

  19. Critical Behavior at the L-L Phase Transition of Lysozyme Protein Solutions

    Science.gov (United States)

    Gorti, Sridhar; Forsythe, Elizabeth; Laxson, Nicole; Pusey, Marc

    2003-01-01

    Recent efforts suggest the possibility that crystallization, and liquid-liquid (L-L) phase transitions and critical phenomena are characteristics universal to all macromolecular solutions. Of particular interest to protein crystallographers are the predictions of a critical slowing of crystal growth and subsequent formation of nascent crystals at the L-L phase boundary. Herein, the effects of the L-L phase transition on both crystal growth rates and microcrystal formation are experimentally determined. In general, it was determined that critical slowing down of protein crystal growth rates occurred, as predicted. The L-L phase transition, however, had a net negative influence in the formation of nascent protein crystals. Although crystal nucleation was not induced by the L-L phase transition, it is considered that the phase behavior of macromolecular solutions can be universally defined.

  20. An accurate two-phase approximate solution to the acute viral infection model

    Energy Technology Data Exchange (ETDEWEB)

    Perelson, Alan S [Los Alamos National Laboratory

    2009-01-01

    During an acute viral infection, virus levels rise, reach a peak and then decline. Data and numerical solutions suggest the growth and decay phases are linear on a log scale. While viral dynamic models are typically nonlinear with analytical solutions difficult to obtain, the exponential nature of the solutions suggests approximations can be found. We derive a two-phase approximate solution to the target cell limited influenza model and illustrate the accuracy using data and previously established parameter values of six patients infected with influenza A. For one patient, the subsequent fall in virus concentration was not consistent with our predictions during the decay phase and an alternate approximation is derived. We find expressions for the rate and length of initial viral growth in terms of the parameters, the extent each parameter is involved in viral peaks, and the single parameter responsible for virus decay. We discuss applications of this analysis in antiviral treatments and investigating host and virus heterogeneities.

  1. First-principles study of ternary fcc solution phases from special quasirandom structures

    International Nuclear Information System (INIS)

    Shin Dongwon; Wang Yi; Liu Zikui; Walle, Axel van de

    2007-01-01

    In the present work, ternary special quasirandom structures (SQSs) for a fcc solid solution phase are generated at different compositions, x A =x B =x C =(1/3) and x A =(1/2), x B =x C =(1/4), whose correlation functions are satisfactorily close to those of a random fcc solution. The generated SQSs are used to calculate the mixing enthalpy of the fcc phase in the Ca-Sr-Yb system. It is observed that first-principles calculations of all the binary and ternary SQSs in the Ca-Sr-Yb system exhibit very small local relaxation. It is concluded that the fcc ternary SQSs can provide valuable information about the mixing behavior of the fcc ternary solid solution phase. The SQSs presented in this work can be widely used to study the behavior of ternary fcc solid solutions

  2. Automated mini-column solid-phase extraction cleanup for high-throughput analysis of chemical contaminants in foods by low-pressure gas chromatography – tandem mass spectrometry

    Science.gov (United States)

    This study demonstrated the application of an automated high-throughput mini-cartridge solid-phase extraction (mini-SPE) cleanup for the rapid low-pressure gas chromatography – tandem mass spectrometry (LPGC-MS/MS) analysis of pesticides and environmental contaminants in QuEChERS extracts of foods. ...

  3. Liquid-phase and vapor-phase dehydration of organic/water solutions

    Science.gov (United States)

    Huang, Yu [Palo Alto, CA; Ly, Jennifer [San Jose, CA; Aldajani, Tiem [San Jose, CA; Baker, Richard W [Palo Alto, CA

    2011-08-23

    Processes for dehydrating an organic/water solution by pervaporation or vapor separation using fluorinated membranes. The processes are particularly useful for treating mixtures containing light organic components, such as ethanol, isopropanol or acetic acid.

  4. Code-Phase Clock Bias and Frequency Offset in PPP Clock Solutions.

    Science.gov (United States)

    Defraigne, Pascale; Sleewaegen, Jean-Marie

    2016-07-01

    Precise point positioning (PPP) is a zero-difference single-station technique that has proved to be very effective for time and frequency transfer, enabling the comparison of atomic clocks with a precision of a hundred picoseconds and a one-day stability below the 1e-15 level. It was, however, noted that for some receivers, a frequency difference is observed between the clock solution based on the code measurements and the clock solution based on the carrier-phase measurements. These observations reveal some inconsistency either between the code and carrier phases measured by the receiver or between the data analysis strategy of codes and carrier phases. One explanation for this discrepancy is the time offset that can exist for some receivers between the code and the carrier-phase latching. This paper explains how a code-phase bias in the receiver hardware can induce a frequency difference between the code and the carrier-phase clock solutions. The impact on PPP is then quantified. Finally, the possibility to determine this code-phase bias in the PPP modeling is investigated, and the first results are shown to be inappropriate due to the high level of code noise.

  5. The restriction enzyme SgrAI: structure solution via combination of poor MIRAS and MR phases

    Energy Technology Data Exchange (ETDEWEB)

    Dunten, Pete W., E-mail: pete@slac.stanford.edu [Stanford Synchrotron Radiation Laboratory, Stanford University, Menlo Park, CA 94025 (United States); Little, Elizabeth J.; Horton, Nancy C. [Department of Biochemistry and Molecular Biophysics, University of Arizona, Tucson, AZ 85721 (United States); Stanford Synchrotron Radiation Laboratory, Stanford University, Menlo Park, CA 94025 (United States)

    2009-04-01

    Phase information from both MIRAS and MR was used to produce an interpretable electron-density map of the novel type II restriction endonuclease SgrAI bound to DNA. The MR solution corrected an instructive error in the initially chosen averaging transformation. Uninterpretable electron-density maps were obtained using either MIRAS phases or MR phases in attempts to determine the structure of the type II restriction endonuclease SgrAI bound to DNA. While neither solution strategy was particularly promising (map correlation coefficients of 0.29 and 0.22 with the final model, respectively, for the MIRAS and MR phases and Phaser Z scores of 4.0 and 4.3 for the rotation and translation searches), phase combination followed by density modification gave a readily interpretable map. MR with a distantly related model located a dimer in the asymmetric unit and provided the correct transformation to use in averaging electron density between SgrAI subunits. MIRAS data sets with low substitution and MR solutions from only distantly related models should not be ignored, as poor-quality starting phases can be significantly improved. The bootstrapping strategy employed to improve the initial MIRAS phases is described.

  6. The protein crystallography beamline BW6 at DORIS - automatic operation and high-throughput data collection

    CERN Document Server

    Blume, H; Bourenkov, G P; Kosciesza, D; Bartunik, H D

    2001-01-01

    The wiggler beamline BW6 at DORIS has been optimized for de-novo solution of protein structures on the basis of MAD phasing. Facilities for automatic data collection, rapid data transfer and storage, and online processing have been developed which provide adequate conditions for high-throughput applications, e.g., in structural genomics.

  7. Effect of salt identity on the phase diagram for a globularprotein in aqueous electrolyte solution

    Energy Technology Data Exchange (ETDEWEB)

    Bostrom, Mathias; Tavares, Frederico W.; Ninham, Barry W.; Prausnitz, John M.

    2006-02-22

    Monte Carlo simulations are used to establish the potential of mean force between two globular proteins in an aqueous electrolyte solution. This potential includes nonelectrostatic contributions arising from dispersion forces first, between the globular proteins, and second, between ions in solution and between each ion and the globular protein. These latter contributions are missing from standard models. The potential of mean force, obtained from simulation, is fitted to an analytic equation. Using our analytic potential of mean force and Barker-Henderson perturbation theory, we obtain phase diagrams for lysozyme solutions that include stable and metastable fluid-fluid and solid-fluid phases when the electrolyte is 0.2 M NaSCN or NaI or NaCl. The nature of the electrolyte has a significant effect on the phase diagram.

  8. Formation of metastabil liquid phases in the isotonic solution of sodium cloraide during cooling

    Directory of Open Access Journals (Sweden)

    A. T. Ходько

    2016-07-01

    Full Text Available In this paper the cooling process cryomicroscopy of 0.15 M of isotonic sodium chloride solution was conducted. It was shown that there is liquid – liquid phase change before the crystallization process. As a result, the coarse system (highly concentrated emulsion was formed. The dispersed phase and the disperse medium in a binary system with the same qualitative chemical composition differ in concentration. Therefore, the greater is the volume ratio of the coexisting phases, the greater is the difference in their quantitative compositions. The dispersed phase, that composes the main volume in the system under investigation, should have lower NaCl concentration than the disperse medium and the initial solution. In this case it will be hypotonic (and disperse medium – hypertonic in relation to cytoplasm of human internal environment. This physical-chemical factor, which hasn’t been considered previously, might be responsible for osmotic damage in living cells during cryopreservation of cell suspensions.

  9. Fast Gradient Elution Reversed-Phase HPLC with Diode-Array Detection as a High Throughput Screening Method for Drugs of Abuse

    Energy Technology Data Exchange (ETDEWEB)

    Peter W. Carr; K.M. Fuller; D.R. Stoll; L.D. Steinkraus; M.S. Pasha; Glenn G. Hardin

    2005-12-30

    A new approach has been developed by modifying a conventional gradient elution liquid chromatograph for the high throughput screening of biological samples to detect the presence of regulated intoxicants. The goal of this work was to improve the speed of a gradient elution screening method over current approaches by optimizing the operational parameters of both the column and the instrument without compromising the reproducibility of the retention times, which are the basis for the identification. Most importantly, the novel instrument configuration substantially reduces the time needed to re-equilibrate the column between gradient runs, thereby reducing the total time for each analysis. The total analysis time for each gradient elution run is only 2.8 minutes, including 0.3 minutes for column reequilibration between analyses. Retention times standard calibration solutes are reproducible to better than 0.002 minutes in consecutive runs. A corrected retention index was adopted to account for day-to-day and column-to-column variations in retention time. The discriminating power and mean list length were calculated for a library of 47 intoxicants and compared with previous work from other laboratories to evaluate fast gradient elution HPLC as a screening tool.

  10. Thermodynamic nonequilibrium phase change behavior and thermal properties of biological solutions for cryobiology applications.

    Science.gov (United States)

    Han, Bumsoo; Bischof, John C

    2004-04-01

    Understanding the phase change behavior of biomaterials during freezing/thawing including their thermal properties at low temperatures is essential to design and improve cryobiology applications such as cryopreservation and cryosurgery. However, knowledge of phase change behavior and thermal properties of various biomaterials is still incomplete, especially at cryogenic temperatures (solutions--either water-NaCl or phosphate buffered saline (PBS)--with various chemical additives were investigated. The chemical additives studied are glycerol and raffinose as CPAs, an AFP (Type III, molecular weight = 6500), and NaCl as a cryosurgical adjuvant. The phase change behavior was investigated using a differential scanning calorimeter (DSC) and a cryomicroscope. The specific and latent heat of these solutions were also measured with the DSC. The saline solutions have two distinct phase changes--water/ice and eutectic phase changes. During freezing, eutectic solidification of both water-NaCl and PBS are significantly supercooled below their thermodynamic equilibrium eutectic temperatures. However, their melting temperatures are close to thermodynamic equilibrium during thawing. These eutectic phase changes disappear when even a small amount (0.1 M glycerol) of CPA was added, but they are still observed after the addition of an AFP. The specific heats of these solutions are close to that of ice at very low temperatures (< or = -100 degrees C) regardless of the additives, but they increase between -100 degrees C and -30 degrees C with the addition of CPAs. The amount of latent heat, which is evaluated with sample weight, generally decreases with the addition of the additives, but can be normalized to approximately 300 J/g based on the weight of water which participates in the phase change. This illustrates that thermal properties, especially latent heat, of a biomaterial should be evaluated based on the understanding of its phase change behavior. The results of the present

  11. Solid solution and amorphous phase in Ti–Nb–Ta–Mn systems synthesized by mechanical alloying

    Energy Technology Data Exchange (ETDEWEB)

    Aguilar, C., E-mail: claudio.aguilar@usm.cl [Departamento de Ingeniería Metalúrgica y Materiales, Universidad Técnica Federico Santa María, Av. España 1680, Valparaíso (Chile); Guzman, P. [Departamento de Ingeniería Metalúrgica y Materiales, Universidad Técnica Federico Santa María, Av. España 1680, Valparaíso (Chile); Lascano, S. [Departamento de Ingeniería Mecánica, Universidad Técnica Federico Santa María, Av. España 1680, Valparaíso (Chile); Parra, C. [Departamento de Física, Universidad Técnica Federico Santa María, Av. España 1680, Valparaíso (Chile); Bejar, L. [Instituto de Investigaciones Metalúrgicas, Universidad Michoacana de San Nicolás de Hidalgo, Ciudad Universitaria, Morelia C.P. 58000, Michoacán (Mexico); Medina, A. [Facultad de Ingeniería Mecánica, Universidad Michoacana de San Nicolás de Hidalgo, Ciudad Universitaria, C.P. 58000, Michoacán (Mexico); Guzman, D. [Departamento de Metalurgia, Universidad de Atacama, Av. España 485, Copiapó (Chile)

    2016-06-15

    This work discusses the formation of Ti–30Nb–13Ta–xMn (x: 2, 4 and 6 wt%) solid solution by mechanical alloying using a shaker mill. A solid solution was formed after 15 h of milling and an amorphous phase was formed after 30 h of milling, according to X-ray diffraction results. Disappearance of strongest X-ray diffraction peaks of Nb, Ta and Mn indicated the formation of solid solution, while, X-ray diffraction patterns of powders milled for 30 h showed an amorphous hump with crystalline peaks in the angular range of 35–45° in 2θ. TEM image analysis showed the presence of nanocrystalline intermetallic compounds embedded in an amorphous matrix. Mn{sub 2}Ti, MnTi and NbTi{sub 4} intermetallic compounds were detected and revealed crystallites with size ranging from 3 to 20 nm. The Gibbs free energy for the formation of solid solution and amorphous phase of three ternary systems (Ti–Nb–Ta, Ti–Nb–Mn and Ti–Ta–Mn) was calculated using extended Miedema's model. Experimental and thermodynamic data confirmed that solid solution was first formed in the alloy with 6wt% Mn followed by the formation of an amorphous phase as milling time increases. The presence of Mn promoted the formation of amorphous phase because the atomic radius difference between Mn with Ti, Nb and Ta. - Highlights: • Thermodynamics analysis of extension of solid solution of the Ti–Nb–Ta–Mn system. • Formation of amorphous phase and intermetallic compounds were observed. • Nanocrystalline intermetallic compounds were formed with the sizes between 3 and 20 nm.

  12. Research Leading to High Throughput Processing of Thin-Film CdTe PV Module: Phase I Annual Report, October 2003 (Revised)

    Energy Technology Data Exchange (ETDEWEB)

    Powell, R. C.; Meyers, P. V.

    2004-02-01

    Work under this subcontract contributes to the overall manufacturing operation. During Phase I, average module efficiency on the line was improved from 7.1% to 7.9%, due primarily to increased photocurrent resulting from a decrease in CdS thickness. At the same time, production volume for commercial sale increased from 1.5 to 2.5 MW/yr. First Solar is committed to commercializing CdTe-based thin-film photovoltaics. This commercialization effort includes a major addition of floor space and equipment, as well as process improvements to achieve higher efficiency and greater durability. This report presents the results of Phase I of the subcontract entitled''Research Leading to High Throughput Processing of Thin-Film CdTe PV Modules.'' The subcontract supports several important aspects needed to begin high-volume manufacturing, including further development of the semiconductor deposition reactor, advancement of accelerated life testing methods and understanding, and improvements to th e environmental, health, and safety programs. Progress in the development of the semiconductor deposition reactor was made in several areas. First, a new style of vapor transport deposition distributor with simpler operational behavior and the potential for improved cross-web uniformity was demonstrated. Second, an improved CdS feed system that will improve down-web uniformity was developed. Third, the core of a numerical model of fluid and heat flow within the distributor was developed, including flow in a 3-component gas system at high temperature and low pressure and particle sublimation.

  13. Phase-space formalism: Operational calculus and solution of evolution equations in phase-space

    International Nuclear Information System (INIS)

    Dattoli, G.; Torre, A.

    1995-05-01

    Phase-space formulation of physical problems offers conceptual and practical advantages. A class of evolution type equations, describing the time behaviour of a physical system, using an operational formalism useful to handle time ordering problems has been described. The methods proposed generalize the algebraic ordering techniques developed to deal with the ordinary Schroedinger equation, and how they are taylored suited to treat evolution problems both in classical and quantum dynamics has been studied

  14. Innovative Phase Change Thermal Energy Storage Solution for Baseload Power Phase 1 Final Report

    Energy Technology Data Exchange (ETDEWEB)

    Qiu, Songgang

    2013-05-15

    The primary purpose of this project is to develop and validate an innovative, scalable phase change salt thermal energy storage (TES) system that can interface with Infinia’s family of free-piston Stirling engines (FPSE). This TES technology is also appropriate for Rankine and Brayton power converters. Solar TES systems based on latent heat of fusion rather than molten salt temperature differences, have many advantages that include up to an order of magnitude higher energy storage density, much higher temperature operation, and elimination of pumped loops for most of Infinia’s design options. DOE has funded four different concepts for solar phase change TES, including one other Infinia awarded project using heat pipes to transfer heat to and from the salt. The unique innovation in this project is an integrated TES/pool boiler heat transfer system that is the simplest approach identified to date and arguably has the best potential for minimizing the levelized cost of energy (LCOE). The Phase 1 objectives are to design, build and test a 1-hour TES proof-of-concept lab demonstrator integrated with an Infinia 3 kW Stirling engine, and to conduct a preliminary design of a 12-hour TES on-sun prototype.

  15. Solution and solid-phase halogen and C-H hydrogen bonding to perrhenate.

    Science.gov (United States)

    Massena, Casey J; Riel, Asia Marie S; Neuhaus, George F; Decato, Daniel A; Berryman, Orion B

    2015-01-28

    (1)H NMR spectroscopic and X-ray crystallographic investigations of a 1,3-bis(4-ethynyl-3-iodopyridinium)benzene scaffold with perrhenate reveal strong halogen bonding in solution, and bidentate association in the solid state. A nearly isostructural host molecule demonstrates significant C-H hydrogen bonding to perrhenate in the same phases.

  16. Linear analytical solution to the phase diversity problem for extended objects based on the Born approximation

    NARCIS (Netherlands)

    Andrei, R.M.; Smith, C.S.; Fraanje, P.R.; Verhaegen, M.; Korkiakoski, V.A.; Keller, C.U.; Doelman, N.J.

    2012-01-01

    In this paper we give a new wavefront estimation technique that overcomes the main disadvantages of the phase diversity (PD) algorithms, namely the large computational complexity and the fact that the solutions can get stuck in a local minima. Our approach gives a good starting point for an

  17. Convergence to stationary solutions for a parabolic-hyperbolic phase-field system

    Czech Academy of Sciences Publication Activity Database

    Grasselli, M.; Petzeltová, Hana; Schimperna, G.

    2006-01-01

    Roč. 5, č. 4 (2006), s. 827-838 ISSN 1534-0392 R&D Projects: GA AV ČR(CZ) IAA1019302 Institutional research plan: CEZ:AV0Z10190503 Keywords : phase-field models * convergence to stationary solutions * Łojasiewicz-Simon inequality Subject RIV: BA - General Mathematics Impact factor: 0.857, year: 2006

  18. An ordered metallic glass solid solution phase that grows from the melt like a crystal

    International Nuclear Information System (INIS)

    Chapman, Karena W.; Chupas, Peter J.; Long, Gabrielle G.; Bendersky, Leonid A.; Levine, Lyle E.; Mompiou, Frédéric; Stalick, Judith K.; Cahn, John W.

    2014-01-01

    We report structural studies of an Al–Fe–Si glassy solid that is a solid solution phase in the classical thermodynamic sense. We demonstrate that it is neither a frozen melt nor nanocrystalline. The glass has a well-defined solubility limit and rejects Al during formation from the melt. The pair distribution function of the glass reveals chemical ordering out to at least 12 Å that resembles the ordering within a stable crystalline intermetallic phase of neighboring composition. Under isothermal annealing at 305 °C the glass first rejects Al, then persists for approximately 1 h with no detectable change in structure, and finally is transformed by a first-order phase transition to a crystalline phase with a structure that is different from that within the glass. It is possible that this remarkable glass phase has a fully ordered atomic structure that nevertheless possesses no long-range translational symmetry and is isotropic

  19. Oligomerization and phase transitions in aqueous solutions of native and truncated human beta B1-crystallin.

    Science.gov (United States)

    Annunziata, Onofrio; Pande, Ajay; Pande, Jayanti; Ogun, Olutayo; Lubsen, Nicolette H; Benedek, George B

    2005-02-01

    Human betaB1-crystallin is a major eye-lens protein that undergoes in vivo truncation at the N-terminus with aging. By studying native betaB1 and truncated betaB1DeltaN41, which mimics an age-related in vivo truncation, we have determined quantitatively the effect of truncation on the oligomerization and phase transition properties of betaB1 aqueous solutions. The oligomerization studies show that the energy of attraction between the betaB1DeltaN41 proteins is about 10% greater than that of the betaB1 proteins. We have found that betaB1DeltaN41 aqueous solutions undergo two distinct types of phase transitions. The first phase transition involves an initial formation of thin rodlike assemblies, which then evolve to form crystals. The induction time for the formation of rodlike assemblies is sensitive to oligomerization. The second phase transition can be described as liquid-liquid phase separation (LLPS) accompanied by gelation within the protein-rich phase. We refer to this process as heterogeneous gelation. These two phase transitions are not observed in the case of betaB1 aqueous solutions. However, upon the addition of poly(ethylene glycol) (PEG), we observe heterogeneous gelation also for betaB1. Our PEG experiments allow us to estimate the difference in phase separation temperatures between betaB1 and betaB1DeltaN41. This difference is consistent with the increase in energy of attraction found in our oligomerization studies. Our work suggests that truncation is a cataractogenic modification since it favors protein condensation and the consequent formation of light scattering elements, and highlights the importance of the N-terminus of betaB1 in maintaining lens transparency.

  20. Metastable Phase Separation and Concomitant Solute Redistribution of Liquid Fe-Cu-Sn Ternary Alloy

    International Nuclear Information System (INIS)

    Xiao-Mei, Zhang; Wei-Li, Wang; Ying, Ruan; Bing-Bo, Wei

    2010-01-01

    Liquid Fe-Cu-Sn ternary alloys with lower Sn contents are usually assumed to display a peritectic-type solidification process under equilibrium condition. Here we show that liquid Fe 47.5 Cu 47.5 Sn 5 ternary alloy exhibits a metastable immiscibility gap in the undercooling range of 51–329 K (0.19T L ). Macroscopic phase separation occurs once undercooling exceeds 196 K and causes the formation of a floating Fe-rich zone and a descending Cu-rich zone. Solute redistribution induces the depletion of Sn concentration in the Fe-rich zone and its enrichment in the Cu-rich zone. The primary Fe phase grows dendritically and its growth velocity increases with undercooling until the appearance of notable macrosegregation, but will decrease if undercooling further increases beyond 236 K. The microsegregation degrees of both solutes in Fe and Cu phases vary only slightly with undercooling. (condensed matter: structure, mechanical and thermal properties)

  1. The Wigner solution and QCD phase transitions in a modified PNJL model

    Energy Technology Data Exchange (ETDEWEB)

    Cui, Zhu-fang [Nanjing University, Department of Physics, Key Laboratory of Modern Acoustics, MOE, Institute of Acoustics, Nanjing (China); State Key Laboratory of Theoretical Physics, Institute of Theoretical Physics, CAS, Beijing (China); Shi, Chao [Nanjing University, Department of Physics, Nanjing (China); State Key Laboratory of Theoretical Physics, Institute of Theoretical Physics, CAS, Beijing (China); Sun, Wei-min; Zong, Hong-shi [Nanjing University, Department of Physics, Nanjing (China); Joint Center for Particle, Nuclear Physics and Cosmology, Nanjing (China); State Key Laboratory of Theoretical Physics, Institute of Theoretical Physics, CAS, Beijing (China); Wang, Yong-long [Nanjing University, Department of Physics, Key Laboratory of Modern Acoustics, MOE, Institute of Acoustics, Nanjing (China); Linyi University, Department of Physics, School of Science, Linyi (China); Massachusetts Institute of Technology, Center for Theoretical Physics, Cambridge, MA (United States)

    2014-02-15

    By employing some modification to the widely used two-flavor Polyakov-loop extended Nambu-Jona-Lasinio (PNJL) model, we discuss the Wigner solution of the quark gap equation at finite temperature and zero quark chemical potential beyond the chiral limit, and then we try to explore its influence on the chiral and deconfinement phase transitions of QCD at finite temperature and zero chemical potential. The discovery of the coexistence of the Nambu and the Wigner solutions of the quark gap equation with nonzero current quark mass at zero temperature and zero chemical potential, as well as their evolutions with temperature, is very interesting for the studies of the phase transitions of QCD. According to our results, the chiral phase transition might be of first order (while the deconfinement phase transition is still a crossover, as in the normal PNJL model), and the corresponding phase transition temperature is lower than that of the deconfinement phase transition, instead of coinciding with each other, which are not the same as the conclusions obtained from the normal PNJL model. In addition, we also discuss the sensibility of our final results on the choice of model parameters. (orig.)

  2. Thermodynamically Consistent Algorithms for the Solution of Phase-Field Models

    KAUST Repository

    Vignal, Philippe

    2016-02-11

    Phase-field models are emerging as a promising strategy to simulate interfacial phenomena. Rather than tracking interfaces explicitly as done in sharp interface descriptions, these models use a diffuse order parameter to monitor interfaces implicitly. This implicit description, as well as solid physical and mathematical footings, allow phase-field models to overcome problems found by predecessors. Nonetheless, the method has significant drawbacks. The phase-field framework relies on the solution of high-order, nonlinear partial differential equations. Solving these equations entails a considerable computational cost, so finding efficient strategies to handle them is important. Also, standard discretization strategies can many times lead to incorrect solutions. This happens because, for numerical solutions to phase-field equations to be valid, physical conditions such as mass conservation and free energy monotonicity need to be guaranteed. In this work, we focus on the development of thermodynamically consistent algorithms for time integration of phase-field models. The first part of this thesis focuses on an energy-stable numerical strategy developed for the phase-field crystal equation. This model was put forward to model microstructure evolution. The algorithm developed conserves, guarantees energy stability and is second order accurate in time. The second part of the thesis presents two numerical schemes that generalize literature regarding energy-stable methods for conserved and non-conserved phase-field models. The time discretization strategies can conserve mass if needed, are energy-stable, and second order accurate in time. We also develop an adaptive time-stepping strategy, which can be applied to any second-order accurate scheme. This time-adaptive strategy relies on a backward approximation to give an accurate error estimator. The spatial discretization, in both parts, relies on a mixed finite element formulation and isogeometric analysis. The codes are

  3. Approximate Analytic Solutions for the Two-Phase Stefan Problem Using the Adomian Decomposition Method

    Directory of Open Access Journals (Sweden)

    Xiao-Ying Qin

    2014-01-01

    Full Text Available An Adomian decomposition method (ADM is applied to solve a two-phase Stefan problem that describes the pure metal solidification process. In contrast to traditional analytical methods, ADM avoids complex mathematical derivations and does not require coordinate transformation for elimination of the unknown moving boundary. Based on polynomial approximations for some known and unknown boundary functions, approximate analytic solutions for the model with undetermined coefficients are obtained using ADM. Substitution of these expressions into other equations and boundary conditions of the model generates some function identities with the undetermined coefficients. By determining these coefficients, approximate analytic solutions for the model are obtained. A concrete example of the solution shows that this method can easily be implemented in MATLAB and has a fast convergence rate. This is an efficient method for finding approximate analytic solutions for the Stefan and the inverse Stefan problems.

  4. Data from Tiered High-Throughput Screening Approach to Identify Thyroperoxidase Inhibitors within the ToxCast Phase I and II Chemical Libraries

    Data.gov (United States)

    U.S. Environmental Protection Agency — High-throughput screening for potential thyroid-disrupting chemicals requires a system of assays to capture multiple molecular-initiating events (MIEs) that converge...

  5. Low-cost approach to increase the analysis throughput of bar adsorptive microextraction (BAµE) combined with environmentally-friendly renewable sorbent phase of recycled diatomaceous earth.

    Science.gov (United States)

    Mafra, Gabriela; Oenning, Anderson Luiz; Dias, Adriana Neves; Merib, Josias; Budziak, Dilma; Silveira, Cristian Berto da; Carasek, Eduardo

    2018-02-01

    In this study, a novel apparatus for bar adsorptive microextraction (BAµE) using a voltage regulator was proposed as an alternative tool to improve the analysis throughput. In addition, recycled diatomaceous earth obtained as a brewery residue was employed as a biosorbent coating for the determination of methyl paraben, ethyl paraben, benzophenone and triclocarban in water samples by high-performance liquid chromatography-diode array detection (HPLC-DAD). The use of the extraction devices, comprised of floating adsorptive bars of 7.5mm length, in the extractions with magnetic stirrers linked to a voltage regulator enabled the analysis of multiple samples, simultaneously. The method optimization was carried out by univariate and multivariate analyses. The optimal conditions for the method were sample solution at pH 5, extraction time of 90min and liquid desorption in 100µL of acetonitrile:methanol (50:50, v/v) for 15min. The total sample preparation time was 17.5min per sample for a simultaneous batch of six extractions. The R 2 values for the calibration curves obtained were higher than 0.9985. The limits of detection (LODs) varied from 0.19 to 2μgL -1 and the limits of quantification (LOQs) ranged from 0.63 to 6.9μgL -1 . The method was applied to freshwater samples collected from Peri Lagoon (Florianópolis, SC, Brazil) and the relative recoveries ranged from 63% to 124% with relative standard deviations (RSDs) of < 20% (n = 2). The RSD values for the reproducibility of the performance of the magnetic stirrers and inter-device extraction efficiency were lower than 14% (n = 3) and 11% (n = 3), respectively. Copyright © 2017 Elsevier B.V. All rights reserved.

  6. Application of 'Hydration Model' to evaluate gas phase transfer of ruthenium and technetium from reprocessing solutions

    International Nuclear Information System (INIS)

    Sasahira, Akira; Hoshikawa, Tadahiro; Kamoshida, Mamoru; Kawamura, Fumio

    1994-01-01

    In order to evaluate the amounts of gas phase transferred ruthenium (Ru), and technetium (Tc), simulations were made for the continuous evaporator used in a reprocessing plant to concentrate high level liquid waste. The concentrations and activities of nitric acid and water, which controlled the reaction rate and gas-liquid equilibrium in the evaporator solution, were evaluated using the previously developed 'Hydration Model'. When the feed solution contained 2.7 M (=mol/dm 3 ) of nitric acid, the nitric acid concentration in the evaporator solution reached its maximum at the concentration factor (CF) of 6 (CF: concentration ratio of FPs in evaporator and feed solutions). The activities of nitric acid and water were saturated at values of 0.01 and 0.43, respectively, after the CF reached 6. The simulation predicted decontamination factors DFs of 2x10 5 and 8x10 3 for Ru and Tc, respectively, for a typical evaporation conditions with an operational pressure of 6,700 Pa, and FPs of 0.02 to 1.4 M. The simulation results agreed with the verification experiment within a factor of 2 for the amount of gas-phase transferred Ru during evaporation. The factor for the amount of gas-phase transferred Tc was estimated as 5 from the measurement error in the gas-liquid equilibrium constant. (author)

  7. Mechanistic analysis of solute transport in an in vitro physiological two-phase dissolution apparatus.

    Science.gov (United States)

    Mudie, Deanna M; Shi, Yi; Ping, Haili; Gao, Ping; Amidon, Gordon L; Amidon, Gregory E

    2012-10-01

    In vitro dissolution methodologies that adequately capture the oral bioperformance of solid dosage forms are critical tools needed to aid formulation development. Such methodologies must encompass important physiological parameters and be designed with drug properties in mind. Two-phase dissolution apparatuses, which contain an aqueous phase in which the drug dissolves (representing the dissolution/solubility component) and an organic phase into which the drug partitions (representing the absorption component), have the potential to provide meaningful predictions of in vivo oral bioperformance for some BCS II, and possibly some BCS IV drug products. Before such an apparatus can be evaluated properly, it is important to understand the kinetics of drug substance partitioning from the aqueous to the organic medium. A mass transport analysis was performed of the kinetics of partitioning of drug substance solutions from the aqueous to the organic phase of a two-phase dissolution apparatus. Major assumptions include pseudo-steady-state conditions, a dilute aqueous solution and diffusion-controlled transport. Input parameters can be measured or estimated a priori. This paper presents the theory and derivation of our analysis, compares it with a recent kinetic approach, and demonstrates its effectiveness in predicting in vitro partitioning profiles of three BCS II weak acids in four different in vitro two-phase dissolution apparatuses. Very importantly, the paper discusses how a two-phase apparatus can be scaled to reflect in vivo absorption kinetics and for which drug substances the two-phase dissolution systems may be appropriate tools for measuring oral bioperformance. Copyright © 2012 John Wiley & Sons, Ltd.

  8. Comparative study of nanocarbons synthesized between electrodes in liquid phase by solution plasma

    Science.gov (United States)

    Lee, Hoonseung; Wada, Yuta; Kaneko, Amane; Lun Li, Oi; Ishizaki, Takahiro

    2018-01-01

    For several decades, the development of synthesis processes and designs for carbon materials such as graphites, carbon nanotubes, and graphenes has been continuous because of their superior physicochemical properties. The liquid-phase electric discharge process, known as the solution plasma process (SPP), has emerged as a potential synthesis process for carbon materials; however, liquid discharge in organic solutions has not yet been thoroughly investigated. In this study, plasma discharges in benzene (C6H6) and pyridine (C5H5N) were conducted. During the discharge, two types of nanocarbons with different crystallinities were synthesized simultaneously in different reaction fields: between electrodes and in a liquid phase. The nanocarbons grown between electrodes were collected and then compared with the nanocarbons produced in the liquid phase after discharge. All carbon samples were measured using various techniques such as transmission electron microscopy (TEM), the nitrogen absorption–desorption method, X-ray diffraction (XRD), Raman spectroscopy, CHN elemental analysis, and X-ray photoelectron spectroscopy (XPS). Nanocarbons grown between electrodes in benzene or pyridine were found to be graphite structures, while the nanocarbons produced in the liquid phase were amorphous carbons. On the basis of the results obtained, the formation and growth of the two types of nanocarbon materials synthesized by SPP and their dependence on the position of the reaction field in plasma in the liquid phase are discussed.

  9. Product energy deposition of CN + alkane H abstraction reactions in gas and solution phases

    Science.gov (United States)

    Glowacki, David R.; Orr-Ewing, Andrew J.; Harvey, Jeremy N.

    2011-06-01

    In this work, we report the first theoretical studies of post-transition state dynamics for reaction of CN with polyatomic organic species. Using electronic structure theory, a newly developed analytic reactive PES, a recently implemented rare-event acceleration algorithm, and a normal mode projection scheme, we carried out and analyzed quasi-classical and classical non-equilibrium molecular dynamics simulations of the reactions CN + propane (R1) and CN + cyclohexane (R2). For (R2), we carried out simulations in both the gas phase and in a CH2Cl2 solvent. Analysis of the results suggests that the solvent perturbations to the (R2) reactive free energy surface are small, leading to product energy partitioning in the solvent that is similar to the gas phase. The distribution of molecular geometries at the respective gas and solution phase variational association transition states is very similar, leading to nascent HCN which is vibrationally excited in both its CH stretching and HCN bending coordinates. This study highlights the fact that significant non-equilibrium energy distributions may follow in the wake of solution phase bimolecular reactions, and may persist for hundreds of picoseconds despite frictional damping. Consideration of non-thermal distributions is often neglected in descriptions of condensed-phase reactivity; the extent to which the present intriguing observations are widespread remains an interesting question.

  10. First-principles thermodynamics study of phase stability in inorganic halide perovskite solid solutions

    Science.gov (United States)

    Bechtel, Jonathon S.; Van der Ven, Anton

    2018-04-01

    Halide substitution gives rise to a tunable band gap as a function of composition in halide perovskite materials. However, photoinduced phase segregation, observed at room temperature in mixed halide A Pb (IxBr1-x) 3 systems, limits open circuit voltages and decreases photovoltaic device efficiencies. We investigate equilibrium phase stability of orthorhombic P n m a γ -phase CsM (XxY1-x) 3 perovskites where M is Pb or Sn, and X and Y are Br, Cl, or I. Finite-temperature phase diagrams are constructed using a cluster expansion effective Hamiltonian parameterized from first-principles density-functional-theory calculations. Solid solution phases for CsM (IxBr1-x) 3 and CsM (BrxCl1-x) 3 are predicted to be stable well below room temperature while CsM (IxCl1-x) 3 systems have miscibility gaps that extend above 400 K. The height of the miscibility gap correlates with the difference in volume between end members. Also layered ground states are found on the convex hull at x =2 /3 for CsSnBr2Cl ,CsPbI2Br , and CsPbBrCl2. The impact of these ground states on the finite temperature phase diagram is discussed in the context of the experimentally observed photoinduced phase segregation.

  11. Pattern Formation During Phase Separation of Polymer-Ionic Liquid Co-Solutions

    Science.gov (United States)

    Meng, Zhiyong; Osuji, Chinedum

    2010-03-01

    Co-solutions of polystyrene (PS) with a 1-butyl-3-methylimidazolium based ionic liquid (IL) in DMF phase separated into IL-rich and PS-rich domains on solvent evaporation. Over a limited range of polymer molecular weights and substrate temperatures, a variety of striped and cellular or polygonal structures were found on the resulting film surface, as visualized using bright-field and phase-contrast optical microscopy. This effect appears to be due to a Benard-Marangoni instability at the free surface of the liquid film as it undergoes evaporation, setting up convection rolls inside the fluid which become locked in place as the system vitrifies on solvent removal. Differential scanning calorimetry shows that the IL does not significantly plasticize the polymer, suggesting that the viscosity of the polystyrene solution itself controls the formation of this instability.

  12. Silica-supported aluminum chloride-assisted solution phase synthesis of pyridazinone-based antiplatelet agents.

    Science.gov (United States)

    El Maatougui, Abdelaziz; Azuaje, Jhonny; Sotelo, Eddy; Caamaño, Olga; Coelho, Alberto

    2011-01-10

    A solution phase protocol that enabled the synthesis of three diverse libraries of pyridazin-3-ones incorporating α,β-unsaturated moieties at position 5 of the heterocyclic core has been developed using silica-supported aluminum trichloride as a heterogeneous and reusable catalyst. This robust procedure has facilitated the hit to lead process for these series of compounds and allowed the identification of new potent derivatives that elicit antiplatelet activity in the low micromolar range.

  13. The phase equilibria of multicomponent gas hydrate in methanol/ethylene glycol solution based formation water

    International Nuclear Information System (INIS)

    Xu, Shurui; Fan, Shuanshi; Yao, Haiyuan; Wang, Yanhong; Lang, Xuemei; Lv, Pingping; Fang, Songtian

    2017-01-01

    Highlights: • The equilibrium data in THI solution based formation water is first investigated. • The 0.55 mass fraction concentration of EG 0.55 mass fraction fills the vacancy of this area. • The testing pressure range from 4.22 MPa to 34.72 MPa was rare in published data. - Abstract: In this paper, the three-phase coexistence points are generated for multicomponent gas hydrate in methanol (MeOH) solution for (0.05, 0.10, 0.15, and 0.35) mass fraction and ethylene glycol (EG) solution for (0.05, 0.10, 0.15, 0.35, 0.40 and 0.55) mass fraction. The phase equilibrium curves of different system were obtained by an isochoric pressure-search method on high pressure apparatus. The phase equilibrium regions of multicomponent gas hydrate were measured using the same composition of natural gas distributed in the South China Sea. And the different concentration solutions were prepared based formation water. The experimental data were measured in a wide range temperature from 267.74 to 298.53 K and a wide range pressure from 4.22 MPa to 34.72 MPa. The results showed that the hydrate phase equilibrium curves shifted to the inhibition region in accordance with the increased inhibitor concentration. In addition, the equilibrium temperature would decrease about 2.7 K when the concentration of MeOH increased 0.05 mass fraction. Besides, the suppression temperature was 1.25 K with the 0.05 mass fraction increase of EG concentration in the range of 0.05 mass fraction to 0.15 mass fraction. While in high EG concentration region, the suppression temperature was 3.3 K with the same increase of EG concentration (0.05 mass fraction).

  14. Early-time solution of the horizontal unconfined aquifer in the build-up phase

    Science.gov (United States)

    Gravanis, Elias; Akylas, Evangelos

    2017-04-01

    The Boussinesq equation is a dynamical equation for the free surface of saturated subsurface flows over an impervious bed. Boussinesq equation is non-linear. The non-linearity comes from the reduction of the dimensionality of the problem: The flow is assumed to be vertically homogeneous, therefore the flow rate through a cross section of the flow is proportional to the free surface height times the hydraulic gradient, which is assumed to be equal to the slope of the free surface (Dupuit approximation). In general, 'vertically' means normally on the bed; combining the Dupuit approximation with the continuity equation leads to the Boussinesq equation. There are very few transient exact solutions. Self- similar solutions have been constructed in the past by various authors. A power series type of solution was derived for a self-similar Boussinesq equation by Barenblatt in 1990. That type of solution has generated a certain amount of literature. For the unconfined flow case for zero recharge rate Boussinesq derived for the horizontal aquifer an exact solution assuming separation of variables. This is actually an exact asymptotic solution of the horizontal aquifer recession phase for late times. The kinematic wave is an interesting solution obtained by dropping the non-linear term in the Boussinesq equation. Although it is an approximate solution, and holds well only for small values of the Henderson and Wooding λ parameter (that is, for steep slopes, high conductivity or small recharge rate), it becomes less and less approximate for smaller values of the parameter, that is, it is asymptotically exact with respect to that parameter. In the present work we consider the case of the unconfined subsurface flow over horizontal bed in the build-up phase under constant recharge rate. This is a case with an infinite Henderson and Wooding parameter, that is, it is the limiting case where the non-linear term is present in the Boussinesq while the linear spatial derivative term

  15. Solution processing of polymer semiconductor: Insulator blends-Tailored optical properties through liquid-liquid phase separation control

    KAUST Repository

    Hellmann, Christoph

    2014-12-17

    © 2014 Wiley Periodicals, Inc. It has been demonstrated that the 0-0 absorption transition of poly(3-hexylthiophene) (P3HT) in blends with poly(ethylene oxide) (PEO) could be rationally tuned through the control of the liquid-liquid phase separation process during solution deposition. Pronounced J-like aggregation behavior, characteristic for systems of a low exciton band width, was found for blends where the most pronounced liquid-liquid phase separation occurred in solution, leading to domains of P3HT and PEO of high phase purity. Since liquid-liquid phase separation could be readily manipulated either by the solution temperature, solute concentration, or deposition temperature, to name a few parameters, our findings promise the design from the out-set of semiconductor:insulator architectures of pre-defined properties by manipulation of the interaction parameter between the solutes as well as the respective solute:solvent system using classical polymer science principles.

  16. Direct visualisation of mesh phases at solid/solution interfaces by AFM

    International Nuclear Information System (INIS)

    Blom, A.; Warr, G.G.

    2003-01-01

    Full text: Using soft-contact AFM imaging, the adsorbed layer structure of single chained dodecyltrimethylammonium bromide (DTAB) and double chained didodecyldimethylammonium bromide (DDAB) mixed solutions at varying compositions has been studied. DTAB forms rods on mica and globules on quartz whereas DDAB exists as bilayer on both substrates. On mica, the observed morphologies as composition was changed from DDAB-rich mixtures to DTAB-rich mixtures changed from bilayer to rods but also exhibited an isotropic, periodically textured structure in a narrow intermediate composition range. On quartz, the transition sequence followed bilayer > periodic isotropic texture >rods >globules with increasing DTAB content. Again, the periodic isotropic texture was observed only over a very narrow composition range. We interpret the observed transitions by the formation of a mesh phase on the surface. This phase is consistent with the average curvature progression from bilayer to rods, and consists of branched rods. Studies performed on solution structures of fluorinated surfactants 1 and long-chained polyoxyethylene surfactants 2 have elucidated the balance between headgroup curvature forces and alkyl chain flexibility as responsible for formation of intermediate structures in bulk. It is believed that the resulting balance of forces between structures of high curvature preferred by DTAB and the reduced alkyl chain flexibility of DDAB is being satisfied by the formation of a mesh phase at the solid/solution interface

  17. EXAFS Phase Retrieval Solution Tracking for Complex Multi-Component System: Synthesized Topological Inverse Computation

    International Nuclear Information System (INIS)

    Lee, Jay Min; Yang, Dong-Seok; Bunker, Grant B

    2013-01-01

    Using the FEFF kernel A(k,r), we describe the inverse computation from χ(k)-data to g(r)-solution in terms of a singularity regularization method based on complete Bayesian statistics process. In this work, we topologically decompose the system-matched invariant projection operators into two distinct types, (A + AA + A) and (AA + AA + ), and achieved Synthesized Topological Inversion Computation (STIC), by employing a 12-operator-closed-loop emulator of the symplectic transformation. This leads to a numerically self-consistent solution as the optimal near-singular regularization parameters are sought, dramatically suppressing instability problems connected with finite precision arithmetic in ill-posed systems. By statistically correlating a pair of measured data, it was feasible to compute an optimal EXAFS phase retrieval solution expressed in terms of the complex-valued χ(k), and this approach was successfully used to determine the optimal g(r) for a complex multi-component system.

  18. Phase diagrams to optimize surfactant solutions for oil and DNAPL recovery in aquifers

    International Nuclear Information System (INIS)

    Martel, R.; Gelinas, P.J.; Masson, A.

    1993-01-01

    Phase diagrams can be used to optimize the composition of surfactant solutions (cosurfactant/surfactant) designed for the recovery of DNAPLs at residual saturation in aquifer formations. The study also shows that the combination of cosurfactant (alcohol) and surfactant is more effective than the use of alcohols or surfactants separately. The suggested approach is based on miscible oil displacement using surfactant solutions that promote immiscible oil displacement. The goal of the present study is to demonstrate the potential of optimized surfactant solutions to restore oil and DNAPL-contaminated results show that alcohol/surfactant systems can be used to solubilize chlorinated solvents (TCE, PCE) and light oils (gasoline, diesel). For the dissolution of heavy and viscous oils (motor oil, ATF, creosote, Ville Mercier oil), an organic solvent must be added to the alcohol/surfactant system

  19. Magnetic Phase Transition In CocMg1-CO Solid Solutions

    International Nuclear Information System (INIS)

    Mironova-Ulmane, N.; Ulmanis, U.; Kuzmin, A.; Sildos, I.; Pars, M.

    2007-01-01

    Full text: Co c Mg 1-C O system is a nice example of diluted antiferromagnet. It forms a continuous series of solid solutions, whose magnetic properties vary with the composition from antiferromagnetic-like behaviour with the Neel temperature T N =300 K for pure CoO to diamagnetic-like behaviour for pure MgO. For intermediate compositions with c>0.5, the paramagnetic-to-antiferromagnetic phase transition occurs upon cooling. In order to examine the influence of the dilution by diamagnetic ions on the magnetic ordering of single-crystal Co c Mg 1-c O solid solutions, we have performed Raman spectroscopy and domain structure studies. The temperature dependence of the intensity of Raman scattering from Co c Mg 1-c O solid solutions has been measured in a wide range of compositions (0.5< c<1) and temperatures (6 K< T<200 K). The obtained results will be discussed. (Authors)

  20. Throughput Maximization for Cognitive Radio Networks Using Active Cooperation and Superposition Coding

    KAUST Repository

    Hamza, Doha R.

    2015-02-13

    We propose a three-message superposition coding scheme in a cognitive radio relay network exploiting active cooperation between primary and secondary users. The primary user is motivated to cooperate by substantial benefits it can reap from this access scenario. Specifically, the time resource is split into three transmission phases: The first two phases are dedicated to primary communication, while the third phase is for the secondary’s transmission. We formulate two throughput maximization problems for the secondary network subject to primary user rate constraints and per-node power constraints with respect to the time durations of primary transmission and the transmit power of the primary and the secondary users. The first throughput maximization problem assumes a partial power constraint such that the secondary power dedicated to primary cooperation, i.e. for the first two communication phases, is fixed apriori. In the second throughput maximization problem, a total power constraint is assumed over the three phases of communication. The two problems are difficult to solve analytically when the relaying channel gains are strictly greater than each other and strictly greater than the direct link channel gain. However, mathematically tractable lowerbound and upperbound solutions can be attained for the two problems. For both problems, by only using the lowerbound solution, we demonstrate significant throughput gains for both the primary and the secondary users through this active cooperation scheme. We find that most of the throughput gains come from minimizing the second phase transmission time since the secondary nodes assist the primary communication during this phase. Finally, we demonstrate the superiority of our proposed scheme compared to a number of reference schemes that include best relay selection, dual-hop routing, and an interference channel model.

  1. Structure and interaction in the polymer-dependent reentrant phase behavior of a charged nanoparticle solution

    Science.gov (United States)

    Kumar, Sugam; Ray, D.; Aswal, V. K.; Kohlbrecher, J.

    2014-10-01

    Small-angle neutron scattering (SANS) studies have been carried out to examine the evolution of interaction and structure in a nanoparticle (silica)-polymer (polyethylene glycol) system. The nanoparticle-polymer solution interestingly shows a reentrant phase behavior where the one-phase charged stabilized nanoparticles go through a two-phase system (nanoparticle aggregation) and back to one-phase as a function of polymer concentration. Such phase behavior arises because of the nonadsorption of polymer on nanoparticles and is governed by the interplay of polymer-induced attractive depletion with repulsive nanoparticle-nanoparticle electrostatic and polymer-polymer interactions in different polymer concentration regimes. At low polymer concentrations, the electrostatic repulsion dominates over the depletion attraction. However, the increase in polymer concentration enhances the depletion attraction to give rise to the nanoparticle aggregation in the two-phase system. Further, the polymer-polymer repulsion at high polymer concentrations is believed to be responsible for the reentrance to one-phase behavior. The SANS data in polymer contrast-matched conditions have been modeled by a two-Yukawa potential accounting for both repulsive and attractive parts of total interaction potential between nanoparticles. Both of these interactions (repulsive and attractive) are found to be long range. The magnitude and the range of the depletion interaction increase with the polymer concentration leading to nanoparticle clustering. At higher polymer concentrations, the increased polymer-polymer repulsion reduces the depletion interaction leading to reentrant phase behavior. The nanoparticle clusters in the two-phase system are characterized by the surface fractal with simple cubic packing of nanoparticles within the clusters. The effect of varying ionic strength and polymer size in tuning the interaction has also been examined.

  2. Multiple Multidentate Halogen Bonding in Solution, in the Solid State, and in the (Calculated) Gas Phase.

    Science.gov (United States)

    Jungbauer, Stefan H; Schindler, Severin; Herdtweck, Eberhardt; Keller, Sandro; Huber, Stefan M

    2015-09-21

    The binding properties of neutral halogen-bond donors (XB donors) bearing two multidentate Lewis acidic motifs toward halides were investigated. Employing polyfluorinated and polyiodinated terphenyl and quaterphenyl derivatives as anion receptors, we obtained X-ray crystallographic data of the adducts of three structurally related XB donors with tetraalkylammonium chloride, bromide, and iodide. The stability of these XB complexes in solution was determined by isothermal titration calorimetry (ITC), and the results were compared to X-ray analyses as well as to calculated binding patterns in the gas phase. Density functional theory (DFT) calculations on the gas-phase complexes indicated that the experimentally observed distortion of the XB donors during multiple multidentate binding can be reproduced in 1:1 complexes with halides, whereas adducts with two halides show a symmetric binding pattern in the gas phase that is markedly different from the solid state structures. Overall, this study demonstrates the limitations in the transferability of binding data between solid state, solution, and gas phase in the study of complex multidentate XB donors. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. Solid-Phase and Oscillating Solution Crystallization Behavior of (+)- and (-)-N-Methylephedrine.

    Science.gov (United States)

    Tulashie, Samuel Kofi; Polenske, Daniel; Seidel-Morgenstern, Andreas; Lorenz, Heike

    2016-11-01

    This work involves the study of the solid-phase and solution crystallization behavior of the N-methylephedrine enantiomers. A systematic investigation of the melt phase diagram of the enantiomeric N-methylephedrine system was performed considering polymorphism. Two monotropically related modifications of the enantiomer were found. Solubilities and the ternary solubility phase diagrams of N-methylephedrine enantiomers in 2 solvents [isopropanol:water, 1:3 (Vol) and (2R, 3R)-diethyl tartrate] were determined in the temperature ranges between 15°C and 25°C, and 25°C and 40°C, respectively. Preferential nucleation and crystallization experiments at higher supersaturation leading to an unusual oscillatory crystallization behavior as well as a successful preferential crystallization experiment at lower supersaturation are presented and discussed. Copyright © 2016. Published by Elsevier Inc.

  4. Solution of the Cox-Thompson inverse scattering problem using finite set of phase shifts

    CERN Document Server

    Apagyi, B; Scheid, W

    2003-01-01

    A system of nonlinear equations is presented for the solution of the Cox-Thompson inverse scattering problem (1970 J. Math. Phys. 11 805) at fixed energy. From a given finite set of phase shifts for physical angular momenta, the nonlinear equations determine related sets of asymptotic normalization constants and nonphysical (shifted) angular momenta from which all quantities of interest, including the inversion potential itself, can be calculated. As a first application of the method we use input data consisting of a finite set of phase shifts calculated from Woods-Saxon and box potentials representing interactions with diffuse or sharp surfaces, respectively. The results for the inversion potentials, their first moments and asymptotic properties are compared with those provided by the Newton-Sabatier quantum inversion procedure. It is found that in order to achieve inversion potentials of similar quality, the Cox-Thompson method requires a smaller set of phase shifts than the Newton-Sabatier procedure.

  5. Phase Relations in Ternary Systems in the Subsolidus Region: Methods to Formulate Solid Solution Equations and to Find Particular Compositions

    Science.gov (United States)

    Alvarez-Montan~o, Victor E.; Farías, Mario H.; Brown, Francisco; Mun~oz-Palma, Iliana C.; Cubillas, Fernando; Castillon-Barraza, Felipe F.

    2017-01-01

    A good understanding of ternary phase diagrams is required to advance and/or to reproduce experimental research in solid-state and materials chemistry. The aim of this paper is to describe the solutions to problems that appear when studying or determining ternary phase diagrams. A brief description of the principal features shown in phase diagrams…

  6. Solution of the equations for one-dimensional, two-phase, immiscible flow by geometric methods

    Science.gov (United States)

    Boronin, Ivan; Shevlyakov, Andrey

    2018-03-01

    Buckley-Leverett equations describe non viscous, immiscible, two-phase filtration, which is often of interest in modelling of oil production. For many parameters and initial conditions, the solutions of these equations exhibit non-smooth behaviour, namely discontinuities in form of shock waves. In this paper we obtain a novel method for the solution of Buckley-Leverett equations, which is based on geometry of differential equations. This method is fast, accurate, stable, and describes non-smooth phenomena. The main idea of the method is that classic discontinuous solutions correspond to the continuous surfaces in the space of jets - the so-called multi-valued solutions (Bocharov et al., Symmetries and conservation laws for differential equations of mathematical physics. American Mathematical Society, Providence, 1998). A mapping of multi-valued solutions from the jet space onto the plane of the independent variables is constructed. This mapping is not one-to-one, and its singular points form a curve on the plane of the independent variables, which is called the caustic. The real shock occurs at the points close to the caustic and is determined by the Rankine-Hugoniot conditions.

  7. The use of wavelet transforms in the solution of two-phase flow problems

    International Nuclear Information System (INIS)

    Moridis, G.J.; Nikolaou, M.; You, Yong

    1994-10-01

    In this paper we present the use of wavelets to solve the nonlinear Partial Differential.Equation (PDE) of two-phase flow in one dimension. The wavelet transforms allow a drastically different approach in the discretization of space. In contrast to the traditional trigonometric basis functions, wavelets approximate a function not by cancellation but by placement of wavelets at appropriate locations. When an abrupt chance, such as a shock wave or a spike, occurs in a function, only local coefficients in a wavelet approximation will be affected. The unique feature of wavelets is their Multi-Resolution Analysis (MRA) property, which allows seamless investigational any spatial resolution. The use of wavelets is tested in the solution of the one-dimensional Buckley-Leverett problem against analytical solutions and solutions obtained from standard numerical models. Two classes of wavelet bases (Daubechies and Chui-Wang) and two methods (Galerkin and collocation) are investigated. We determine that the Chui-Wang, wavelets and a collocation method provide the optimum wavelet solution for this type of problem. Increasing the resolution level improves the accuracy of the solution, but the order of the basis function seems to be far less important. Our results indicate that wavelet transforms are an effective and accurate method which does not suffer from oscillations or numerical smearing in the presence of steep fronts

  8. Phase transitions of single polymer chains and of polymer solutions: insights from Monte Carlo simulations

    International Nuclear Information System (INIS)

    Binder, K; Paul, W; Strauch, T; Rampf, F; Ivanov, V; Luettmer-Strathmann, J

    2008-01-01

    The statistical mechanics of flexible and semiflexible macromolecules is distinct from that of small molecule systems, since the thermodynamic limit can also be approached when the number of (effective) monomers of a single chain (realizable by a polymer solution in the dilute limit) is approaching infinity. One can introduce effective attractive interactions into a simulation model for a single chain such that a swollen coil contracts when the temperature is reduced, until excluded volume interactions are effectively canceled by attractive forces, and the chain conformation becomes almost Gaussian at the theta point. This state corresponds to a tricritical point, as the renormalization group theory shows. Below the theta temperature a fluid globule is predicted (at nonzero concentration then phase separation between dilute and semidilute solutions occurs), while at still lower temperature a transition to a solid phase (crystal or glass) occurs. Monte Carlo simulations have shown, however, that the fluid globule phase may become suppressed, when the range of the effective attractive forces becomes too short, with the result that a direct (ultimately first-order) transition from the swollen coil to the solid occurs. This behavior is analogous to the behavior of colloidal particles with a very short range of attractive forces, where liquid-vapor-type phase separation may be suppressed. Analogous first-order transitions from swollen coils to dense rodlike or toroidal structures occur for semiflexible polymers. Finally, the modifications of the behavior discussed when the polymers are adsorbed at surfaces are also mentioned, and possible relations to wetting behavior of polymer solutions are addressed.

  9. Perovskite solid solutions with multiferroic morphotropic phase boundaries and property enhancement

    Directory of Open Access Journals (Sweden)

    M. Algueró

    2016-06-01

    Full Text Available Recently, large phase-change magnetoelectric response has been anticipated by a first-principles investigation of phases in the BiFeO3–BiCoO3 perovskite binary system, associated with the existence of a discontinuous morphotropic phase boundary (MPB between multiferroic polymorphs of rhombohedral and tetragonal symmetries. This might be a general property of multiferroic phase instabilities, and a novel promising approach for room temperature magnetoelectricity. We review here our current investigations on the identification and study of additional material systems, alternative to BiFeO3–BiCoO3 that has only been obtained by high pressure synthesis. Three systems, whose phase diagrams were, in principle, liable to show multiferroic MPBs have been addressed: the BiMnO3–PbTiO3 and BiFeO3–PbTiO3 binary systems, and the BiFeO3–BiMnO3–PbTiO3 ternary one. A comprehensive study of multiferroism across different solid solutions was carried out based on electrical and magnetic characterizations, complemented with mechanical and electromechanical measurements. An in-depth structural analysis was also accomplished when necessary.

  10. Attractive interactions between reverse aggregates and phase separation in concentrated malonamide extractant solutions

    International Nuclear Information System (INIS)

    Erlinger, C.; Belloni, L.; Zemb, T.; Madic, C.

    1999-01-01

    Using small angle X-ray scattering, conductivity, and phase behavior determination, the authors show that concentrated solutions of malonamide extractants, dimethyldibutyltetradecylmalonamide (DMDBTDMA), are organized in reverse oligomeric aggregates which have many features in common with reverse micelles. The aggregation numbers of these reverse globular aggregates as well as their interaction potential are determined from absolute scattering curves. An attractive interaction is responsible for the demixing of the oil phase when in equilibrium with excess oil. Prediction of conductivity as well as the formation conditions for the third phase is possible using standard liquid theory applied to the extractant aggregates. The interactions, modeled with the sticky sphere model proposed by Baster, are shown to be due to steric interactions resulting from the hydrophobic tails of the extractant molecule and van der Waals forces between the highly polarizable water core of the reverse micelles. The attractive interaction in the oil phase, equilibrated with water, is determined as a function of temperature, extractant molecule concentration, and proton and neodynium(III) cation concentration. It is shown that van der Waals interactions, with an effective Hamaker constant of 3kT, quantitatively explain the behavior of DMDBTDMA in n-dodecane in terms of scattering as well as phase stability limits

  11. Phase equilibria of polymer solutions using the chain-of-rotators equation of state

    Science.gov (United States)

    Novenario, Carlos Rull

    1998-11-01

    Equations of state (eos) have become the prevalent means for thermodynamic and phase equilibrium calculations as both vapor and liquid phases are described over wide ranges of conditions by the same equation. Whereas most eos theories are developed to represent the behavior of volatile fluids, extension of these theories to systems containing large chain molecules is necessary in a variety of industrial applications. In this thesis, the Chain-of-Rotators (COR) eos derived from the rotational partition function for polyatomic molecular fluids is used to describe phase equilibria of polymer + solvent systems. New parameterization is proposed for COR to extend the equation to a wide variety of solvents encountered in practice, from nonpolar to highly polar and associating. A group contribution approach is adopted to obtain the segmental parameters that are applicable to polymers of varying molecular weights. Parameters a and b for a polymer are obtained from the small molecule of the same chemical structure as the polymer segment. Parameter c is then fitted from pure polymer pressure-volume-temperature data. Generally excellent correlation of vapor-liquid equilibrium (vle) data is obtained for all mixtures investigated by using only one constant interaction coefficient in the van der Waals mixing rule for the attractive parameter independent of temperature or polymer molecular weight. For the majority of systems studied, vle predictions from COR by setting the van der Waals binary interaction parameter to zero and by using UNIFAC free energy matched mixing rules are better than or comparable to those of the recommended UNIFAC-FV model for polymer solutions. The van der Waals mixing rules, however, are inadequate for description of the experimentally observed liquid-liquid phase equilibrium behavior of polymer solutions. Good correlation of polymer + solvent liquid-liquid equilibrium data is obtained upon incorporation of a modified Flory-Huggins solution model into

  12. Hydrodynamic effects on phase separation morphologies in evaporating thin films of polymer solutions

    Science.gov (United States)

    Zoumpouli, Garyfalia A.; Yiantsios, Stergios G.

    2016-08-01

    We examine effects of hydrodynamics on phase separation morphologies developed during drying of thin films containing a volatile solvent and two dissolved polymers. Cahn-Hilliard and Flory-Huggins theories are used to describe the free energy of the phase separating systems. The thin films, considered as Newtonian fluids, flow in response to Korteweg stresses arising due to concentration non-uniformities that develop during solvent evaporation. Numerical simulations are employed to investigate the effects of a Peclet number, defined in terms of system physical properties, as well as the effects of parameters characterizing the speed of evaporation and preferential wetting of the solutes at the gas interface. For systems exhibiting preferential wetting, diffusion alone is known to favor lamellar configurations for the separated phases in the dried film. However, a mechanism of hydrodynamic instability of a short length scale is revealed, which beyond a threshold Peclet number may deform and break the lamellae. The critical Peclet number tends to decrease as the evaporation rate increases and to increase with the tendency of the polymers to selectively wet the gas interface. As the Peclet number increases, the instability moves closer to the gas interface and induces the formation of a lateral segregation template that guides the subsequent evolution of the phase separation process. On the other hand, for systems with no preferential wetting or any other property asymmetries between the two polymers, diffusion alone favors the formation of laterally separated configurations. In this case, concentration perturbation modes that lead to enhanced Korteweg stresses may be favored for sufficiently large Peclet numbers. For such modes, a second mechanism is revealed, which is similar to the solutocapillary Marangoni instability observed in evaporating solutions when interfacial tension increases with the concentration of the non-volatile component. This mechanism may lead

  13. Theory and modeling of microstructural evolution in polycrystalline materials: Solute segregation, grain growth and phase transformations

    Science.gov (United States)

    Ma, Ning

    2005-11-01

    To accurately predict microstructure evolution and, hence, to synthesis metal and ceramic alloys with desirable properties involves many fundamental as well as practical issues. In the present study, novel theoretical and phase field approaches have been developed to address some of these issues including solute drag and segregation transition at grain boundaries and dislocations, grain growth in systems of anisotropic boundary properties, and precipitate microstructure development in polycrystalline materials. The segregation model has allowed for the prediction of a first-order segregation transition, which could be related to the sharp transition of solute concentration of grain boundary as a function of temperature. The incorporating of interfacial energy and mobility as functions of misorientation and inclination in the phase field model has allowed for the study of concurrent grain growth and texture evolution. The simulation results were analyzed using the concept of local grain boundary energy density, which simplified significantly the development of governing equations for texture controlled grain growth in Ti-6Al-4V. Quantitative phase field modeling techniques have been developed by incorporating thermodynamic and diffusivity databases. The models have been validated against DICTRA simulations in simple 1D problems and applied to simulate realistic microstructural evolutions in Ti-6Al-4V, including grain boundary a and globular a growth and sideplate development under both isothermal aging and continuous cooling conditions. The simulation predictions agree well with experimental observations.

  14. Visualizing phase transition behavior of dilute stimuli responsive polymer solutions via Mueller matrix polarimetry.

    Science.gov (United States)

    Narayanan, Amal; Chandel, Shubham; Ghosh, Nirmalya; De, Priyadarsi

    2015-09-15

    Probing volume phase transition behavior of superdiluted polymer solutions both micro- and macroscopically still persists as an outstanding challenge. In this regard, we have explored 4 × 4 spectral Mueller matrix measurement and its inverse analysis for excavating the microarchitectural facts about stimuli responsiveness of "smart" polymers. Phase separation behavior of thermoresponsive poly(N-isopropylacrylamide) (PNIPAM) and pH responsive poly(N,N-(dimethylamino)ethyl methacrylate) (PDMAEMA) and their copolymers were analyzed in terms of Mueller matrix derived polarization parameters, namely, depolarization (Δ), diattenuation (d), and linear retardance (δ). The Δ, d, and δ parameters provided useful information on both macro- and microstructural alterations during the phase separation. Additionally, the two step action ((i) breakage of polymer-water hydrogen bonding and (ii) polymer-polymer aggregation) at the molecular microenvironment during the cloud point generation was successfully probed via these parameters. It is demonstrated that, in comparison to the present techniques available for assessing the hydrophobic-hydrophilic switch over of simple stimuli-responsive polymers, Mueller matrix polarimetry offers an important advantage requiring a few hundred times dilute polymer solution (0.01 mg/mL, 1.1-1.4 μM) at a low-volume format.

  15. Novel approach to high-throughput determination of endocrine disruptors using recycled diatomaceous earth as a green sorbent phase for thin-film solid-phase microextraction combined with 96-well plate system.

    Science.gov (United States)

    Kirschner, Nicolas; Dias, Adriana Neves; Budziak, Dilma; da Silveira, Cristian Berto; Merib, Josias; Carasek, Eduardo

    2017-12-15

    A sustainable approach to TF-SPME is presented using recycled diatomaceous earth, obtained from a beer purification process, as a green sorbent phase for the determination of bisphenol A (BPA), benzophenone (BzP), triclocarban (TCC), 4-methylbenzylidene camphor (4-MBC) and 2-ethylhexyl-p-methoxycinnamate (EHMC) in environmental water samples. TF-SPME was combined with a 96-well plate system allowing for high-throughput analysis due to the simultaneous extraction/desorption up to 96 samples. The proposed sorbent phase exhibited good stability in organic solvents, as well as satisfactory analytical performance. The optimized method consisted of 240 min of extraction at pH 6 with the addition of NaCl (15% w/v). A mixture of MeOH:ACN (50:50 v/v) was used for the desorption the analytes, using a time of 30 min. Limits of detection varied from 1 μg L -1 for BzP and TCC to 8 μg L -1 for the other analytes, and R 2 ranged from 0.9926 for 4-MBC to 0.9988 for BPA. This novel and straightforward approach offers an environmentally-friendly and very promising alternative for routine analysis. . The total sample preparation time per sample was approximately 2.8 min, which is a significant advantage when a large number of analytical run is required. Copyright © 2017 Elsevier B.V. All rights reserved.

  16. Exact Solution of the Six-Vertex Model with Domain Wall Boundary Conditions. Disordered Phase

    CERN Document Server

    Bleher, P M

    2005-01-01

    The six-vertex model, or the square ice model, with domain wall boundary conditions (DWBC) has been introduced and solved for finite $N$ by Korepin and Izergin. The solution is based on the Yang-Baxter equations and it represents the free energy in terms of an $N\\times N$ Hankel determinant. Paul Zinn-Justin observed that the Izergin-Korepin formula can be re-expressed in terms of the partition function of a random matrix model with a nonpolynomial interaction. We use this observation to obtain the large $N$ asymptotics of the six-vertex model with DWBC in the disordered phase. The solution is based on the Riemann-Hilbert approach and the Deift-Zhou nonlinear steepest descent method. As was noticed by Kuperberg, the problem of enumeration of alternating sign matrices (the ASM problem) is a special case of the the six-vertex model. We compare the obtained exact solution of the six-vertex model with known exact results for the 1, 2, and 3 enumerations of ASMs, and also with the exact solution on the so-called f...

  17. Human Thrombin Detection Through a Sandwich Aptamer Microarray: Interaction Analysis in Solution and in Solid Phase

    Science.gov (United States)

    Sosic, Alice; Meneghello, Anna; Cretaio, Erica; Gatto, Barbara

    2011-01-01

    We have developed an aptamer-based microarray for human thrombin detection exploiting two non-overlapping DNA thrombin aptamers recognizing different exosites of the target protein. The 15-mer aptamer (TBA1) binds the fibrinogen-binding site, whereas the 29-mer aptamer (TBA2) binds the heparin binding domain. Extensive analysis on the complex formation between human thrombin and modified aptamers was performed by Electrophoresis Mobility Shift Assay (EMSA), in order to verify in solution whether the chemical modifications introduced would affect aptamers/protein recognition. The validated system was then applied to the aptamer microarray, using the solid phase system devised by the solution studies. Finally, the best procedure for Sandwich Aptamer Microarray (SAM) and the specificity of the sandwich formation for the developed aptasensor for human thrombin were optimized. PMID:22163703

  18. Approximate solution of space and time fractional higher order phase field equation

    Science.gov (United States)

    Shamseldeen, S.

    2018-03-01

    This paper is concerned with a class of space and time fractional partial differential equation (STFDE) with Riesz derivative in space and Caputo in time. The proposed STFDE is considered as a generalization of a sixth-order partial phase field equation. We describe the application of the optimal homotopy analysis method (OHAM) to obtain an approximate solution for the suggested fractional initial value problem. An averaged-squared residual error function is defined and used to determine the optimal convergence control parameter. Two numerical examples are studied, considering periodic and non-periodic initial conditions, to justify the efficiency and the accuracy of the adopted iterative approach. The dependence of the solution on the order of the fractional derivative in space and time and model parameters is investigated.

  19. Exact solution to the Coulomb wave using the linearized phase-amplitude method

    Directory of Open Access Journals (Sweden)

    Shuji Kiyokawa

    2015-08-01

    Full Text Available The author shows that the amplitude equation from the phase-amplitude method of calculating continuum wave functions can be linearized into a 3rd-order differential equation. Using this linearized equation, in the case of the Coulomb potential, the author also shows that the amplitude function has an analytically exact solution represented by means of an irregular confluent hypergeometric function. Furthermore, it is shown that the exact solution for the Coulomb potential reproduces the wave function for free space expressed by the spherical Bessel function. The amplitude equation for the large component of the Dirac spinor is also shown to be the linearized 3rd-order differential equation.

  20. A Numerical Algorithm for the Solution of a Phase-Field Model of Polycrystalline Materials

    Energy Technology Data Exchange (ETDEWEB)

    Dorr, M R; Fattebert, J; Wickett, M E; Belak, J F; Turchi, P A

    2008-12-04

    We describe an algorithm for the numerical solution of a phase-field model (PFM) of microstructure evolution in polycrystalline materials. The PFM system of equations includes a local order parameter, a quaternion representation of local orientation and a species composition parameter. The algorithm is based on the implicit integration of a semidiscretization of the PFM system using a backward difference formula (BDF) temporal discretization combined with a Newton-Krylov algorithm to solve the nonlinear system at each time step. The BDF algorithm is combined with a coordinate projection method to maintain quaternion unit length, which is related to an important solution invariant. A key element of the Newton-Krylov algorithm is the selection of a preconditioner to accelerate the convergence of the Generalized Minimum Residual algorithm used to solve the Jacobian linear system in each Newton step. Results are presented for the application of the algorithm to 2D and 3D examples.

  1. Travelling-wave amplitudes as solutions of the phase-field crystal equation

    Science.gov (United States)

    Nizovtseva, I. G.; Galenko, P. K.

    2018-01-01

    The dynamics of the diffuse interface between liquid and solid states is analysed. The diffuse interface is considered as an envelope of atomic density amplitudes as predicted by the phase-field crystal model (Elder et al. 2004 Phys. Rev. E 70, 051605 (doi:10.1103/PhysRevE.70.051605); Elder et al. 2007 Phys. Rev. B 75, 064107 (doi:10.1103/PhysRevB.75.064107)). The propagation of crystalline amplitudes into metastable liquid is described by the hyperbolic equation of an extended Allen-Cahn type (Galenko & Jou 2005 Phys. Rev. E 71, 046125 (doi:10.1103/PhysRevE.71.046125)) for which the complete set of analytical travelling-wave solutions is obtained by the method (Malfliet & Hereman 1996 Phys. Scr. 15, 563-568 (doi:10.1088/0031-8949/54/6/003); Wazwaz 2004 Appl. Math. Comput. 154, 713-723 (doi:10.1016/S0096-3003(03)00745-8)). The general solution of travelling waves is based on the function of hyperbolic tangent. Together with its set of particular solutions, the general solution is analysed within an example of specific task about the crystal front invading metastable liquid (Galenko et al. 2015 Phys. D 308, 1-10 (doi:10.1016/j.physd.2015.06.002)). The influence of the driving force on the phase-field profile, amplitude velocity and correlation length is investigated for various relaxation times of the gradient flow. This article is part of the theme issue `From atomistic interfaces to dendritic patterns'.

  2. Parallel Solution-Phase Synthesis and General Biological Activity of a Uridine Antibiotic Analog Library

    OpenAIRE

    Moukha-chafiq, Omar; Reynolds, Robert C.

    2014-01-01

    A small library of ninety four uridine antibiotic analogs was synthesized, under the Pilot Scale Library (PSL) Program of the NIH Roadmap initiative, from amine 2 and carboxylic acids 33 and 77 in solution-phase fashion. Diverse aldehyde, sulfonyl chloride, and carboxylic acid reactant sets were condensed to 2, leading after acid-mediated hydrolysis, to the targeted compounds 3?32 in good yields and high purity. Similarly, treatment of 33 with diverse amines and sulfonamides gave 34?75. The c...

  3. Structure and interaction in liquid-liquid phase transition of silica nanoparticles in aqueous electrolyte solution

    Science.gov (United States)

    Chinchalikar, A. J.; Aswal, V. K.; Kohlbrecher, J.; Wagh, A. G.

    2013-02-01

    Small-angle neutron scattering (SANS) measurements have been performed on charged silica nanoparticles undergoing liquid-liquid phase transition (LLPT) in aqueous electrolyte solution. We show that there is local crowding followed by clustering of particles on approaching LLPT. The local crowding is understood to be driven by the secondary minimum whereas clustering by the primary minimum of the DLVO potential. The local crowding has been characterized by the Baxter Sticky model of particles and clustering by the surface fractals. The role of nanoparticle to salt concentration in LLPT has been examined.

  4. All-Inorganic Colloidal Quantum Dot Photovoltaics Employing Solution-Phase Halide Passivation

    KAUST Repository

    Ning, Zhijun

    2012-09-12

    A new solution-phase halide passivation strategy to improve the electronic properties of colloidal quantum dot films is reported. We prove experimentally that the approach leads to an order-of-magnitude increase in mobility and a notable reduction in trap state density. We build solar cells having the highest efficiency (6.6%) reported using all-inorganic colloidal quantum dots. The improved photocurrent results from increased efficiency of collection of infrared-generated photocarriers. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  5. Ab initio studies of aspartic acid conformers in gas phase and in solution.

    Science.gov (United States)

    Chen, Mingliang; Lin, Zijing

    2007-10-21

    Systematic and extensive conformational searches of aspartic acid in gas phase and in solution have been performed. For the gaseous aspartic acid, a total of 1296 trial canonical structures and 216 trial zwitterionic structures were generated by allowing for all combinations of internal single-bond rotamers. All the trial structures were optimized at the B3LYP/6-311G* level and then subjected to further optimization at the B3LYP/6-311++G** level. A total of 139 canonical conformers were found, but no stable zwitterionic structure was found. The rotational constants, dipole moments, zero-point vibrational energies, harmonic frequencies, and vertical ionization energies of the canonical conformers were determined. Single-point energies were also calculated at the MP2/6-311++G** and CCSD/6-311++G** levels. The equilibrium distributions of the gaseous conformers at various temperatures were calculated. The proton affinity and gas phase basicity were calculated and the results are in excellent agreement with the experiments. The conformations in the solution were studied with different solvation models. The 216 trial zwitterionic structures were first optimized at the B3LYP/6-311G* level using the Onsager self-consistent reaction field model (SCRF) and then optimized at the B3LYP/6-311++G** level using the conductorlike polarized continuum model (CPCM) SCRF theory. A total of 22 zwitterions conformers were found. The gaseous canonical conformers were combined with the CPCM model and optimized at the B3LYP/6-311++G** level. The solvated zwitterionic and canonical structures were further examined by the discrete/SCRF model with one and two water molecules. The incremental solvation of the canonical and zwitterionic structures with up to six water molecules in gas phase was systematically examined. The studies show that combining aspartic acid with at least six water molecules in the gas phase or two water molecules and a SCRF solution model is required to provide

  6. All-inorganic colloidal quantum dot photovoltaics employing solution-phase halide passivation

    Energy Technology Data Exchange (ETDEWEB)

    Ning, Zhijun; Ren, Yuan; Hoogland, Sjoerd; Voznyy, Oleksandr; Levina, Larissa; Stadler, Philipp; Lan, Xinzheng; Zhitomirsky, David; Sargent, Edward H. [Department of Electrical and Computer Engineering, University of Toronto, 10 King' s College Road, Toronto, Ontario, M5S 3G4 (Canada)

    2012-12-11

    A new solution-phase halide passivation strategy to improve the electronic properties of colloidal quantum dot films is reported. We prove experimentally that the approach leads to an order-of-magnitude increase in mobility and a notable reduction in trap state density. We build solar cells having the highest efficiency (6.6%) reported using all-inorganic colloidal quantum dots. The improved photocurrent results from increased efficiency of collection of infrared-generated photocarriers. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  7. Phase-field model and its numerical solution for coring and microstructure evolution studies in alloys

    Science.gov (United States)

    Turchi, Patrice E. A.; Fattebert, Jean-Luc; Dorr, Milo R.; Wickett, Michael E.; Belak, James F.

    2011-03-01

    We describe an algorithm for the numerical solution of a phase-field model (PFM) of microstructure evolution in alloys using physical parameters from thermodynamic (CALPHAD) and kinetic databases. The coupled system of PFM equations includes a local order parameter, a quaternion representation of local crystal orientation and a species composition parameter. Time evolution of microstructures and alloy composition is obtained using an implicit time integration of the system. Physical parameters in databases can be obtained either through experiment or first-principles calculations. Application to coring studies and microstructure evolution of Au-Ni will be presented. Prepared by LLNL under Contract DE-AC52-07NA27344

  8. Solution-Phase Synthesis of SnSe Nanocrystals for Use in Solar Cells

    KAUST Repository

    Franzman, Matthew A.

    2010-03-31

    Nanocrystals of phase-pure tin(II) selenide (SnSe) were synthesized via a solution-phase route employing stoichiometric amounts of di-tert-butyl dlselenlde as a novel and facile selenium source. The direct band gap of the resulting nanocrystals (E8 = 1.71 eV) is significantly blue-shifted relative to the bulk value (E8 = 1.30 eV), a likely consequence of quantum confinement resulting from the relatively small average diameter of the nanocrystals (μD < 20 nm). Preliminary solar cell devices incorporating SnSe nanocrystals into a poly[2-methoxy5-(3\\',7\\'-d1methyloctyloxy)-1,4- phenylenev1nylene] matrix demonstrate a significant enhancement In quantum efficiency and short-circuit current density, suggesting that this earth-abundant material could be a valuable component In future photovoltaic devices. Copyright © 2010 American Chemical Society.

  9. Two cloud-point phenomena in tetrabutylammonium perfluorooctanoate aqueous solutions: anomalous temperature-induced phase and structure transitions.

    Science.gov (United States)

    Yan, Peng; Huang, Jin; Lu, Run-Chao; Jin, Chen; Xiao, Jin-Xin; Chen, Yong-Ming

    2005-03-24

    This paper reported the phase behavior and aggregate structure of tetrabutylammonium perfluorooctanoate (TBPFO), determined by differential scanning calorimeter, electrical conductivity, static/dynamic light scattering, and rheology methods. We found that above a certain concentration the TBPFO solution showed anomalous temperature-dependent phase behavior and structure transitions. Such an ionic surfactant solution exhibits two cloud points. When the temperature was increased, the solution turned from a homogeneous-phase to a liquid-liquid two-phase system, then to another homogeneous-phase, and finally to another liquid-liquid two-phase system. In the first homogeneous-phase region, the aggregates of TBPFO were rodlike micelles and the solution was Newtonian fluid. While in the second homogeneous-phase region, the aggregates of TBPFO were large wormlike micelles, and the solution behaved as pseudoplastic fluid that also exhibited viscoelastic behavior. We thought that the first cloud point might be caused by the "bridge" effect of the tetrabutylammonium counterion between the micelles and the second one by the formation of the micellar network.

  10. Fluorescence probe of polypeptide conformational dynamics in gas phase and in solution

    Science.gov (United States)

    Iavarone, Anthony T.; Meinen, Jan; Schulze, Susanne; Parks, Joel H.

    2006-07-01

    Fluorescence measurements of polypeptides derivatized with the fluorescent dye BODIPY TMR have been used to probe the polypeptide conformational dynamics as a function of temperature and charge state. Measurements of (BODIPY TMR)-[Pro]n-Arg-Trp and (BODIPY TMR)-[Gly-Ser]m-Arg-Trp have been performed for charge states 1+ and 2+ of n = 4 and 10 and m = 2 and 5. The 2+ charge states of both of these polypeptides exhibit similar temperature dependences for equal chain lengths (n = 4, m = 2 and n = 10, m = 5) and suggest conformations dominated by Coulomb repulsion. In the absence of such Coulomb repulsion, the 1+ charge state conformations appear to be characterized by the flexibility of the polypeptide chain for which [Gly-Ser]m > [Pro]n. Comparisons of these gas phase polypeptide measurements with corresponding measurements in solution provide a direct measure of the effects of solvent on the conformational dynamics. The change in fluorescence as a function of temperature in the gas phase is two orders of magnitude greater than that in solution, a dramatic result we attribute to the restrictions on intramolecular dynamics imposed by diffusion-limited kinetics and the lack of shielding by solvent. Measurements were also made of unsolvated Pron peptides without the tryptophan (Trp) residue to isolate the interaction of the fluorescent dye with charges.

  11. Theory of the thermodynamic influence of solution-phase additives in shape-controlled nanocrystal synthesis.

    Science.gov (United States)

    Qi, Xin; Fichthorn, Kristen A

    2017-10-19

    Though many experimental studies have documented that certain solution-phase additives can play a key role in the shape-selective synthesis of metal nanocrystals, the origins and mechanisms of this shape selectivity are still unclear. One possible role of such molecules is to thermodynamically induce the equilibrium shape of a nanocrystal by altering the interfacial free energies of the facets. Using a multi-scheme thermodynamic integration method that we recently developed [J. Chem. Phys., 2016, 145, 194108], we calculate the solid-liquid interfacial free energies γ sl and investigate the propensity to achieve equilibrium shapes in such syntheses. We first apply this method to Ag(100) and Ag(111) facets in ethylene glycol solution containing polyvinylpyrrolidone (PVP), to mimic the environment in polyol synthesis of Ag nanocrystals. We find that although PVP has a preferred binding to Ag(100), its selectivity is not sufficient to induce a thermodynamic preference for {100}-faceted nanocubes, as has been observed experimentally. This indicates that PVP promotes Ag nanocube formation kinetically rather than thermodynamically. We further quantify the thermodynamic influence of adsorbed solution-phase additives for generic molecules, by building a γ sl ratio/nanocrystal shape map as a function of zero-temperature binding energies. This map can be used to gauge the efficacy of candidate additive molecules for producing targeted thermodynamic nanocrystal shapes. The results indicate that only additives with a strong facet selectivity can impart significant thermodynamic-shape change. Therefore, many of the nanocrystals observed in experiments are likely kinetic products.

  12. Pupil size stability of the cubic phase mask solution for presbyopia

    Science.gov (United States)

    Almaguer, Citlalli; Acosta, Eva; Arines, Justo

    2018-01-01

    Presbyopia correction involves different types of studies such as lens design, clinical study, and the development of objective metrics, such as the visual Strehl ratio. Different contact lens designs have been proposed for presbyopia correction, but performance depends on pupil diameter. We will analyze the potential use of a nonsymmetrical element, a cubic phase mask (CPM) solution, to develop a contact or intraocular lens whose performance is nearly insensitive to changes in pupil diameter. We will show the through focus optical transfer function of the proposed element for different pupil diameters ranging from 3 to 7 mm. Additionally, we will show the images obtained through computation and experiment for a group of eye charts with different visual acuities. Our results show that a CPM shaped as 7.07 μm*(Z33-Z3-3)-0.9 μm Z20 is a good solution for a range of clear vision with a visual acuity of at least 0.1 logMar from 0.4 to 6 m for pupil diameters in the 3- to 7-mm range. Our results appear to be a good starting point for further development and study of this kind of CPM solution for presbyopia.

  13. Thermogravimetric analysis of phase transitions in cement compositions mixed by sodium silicate solution

    Directory of Open Access Journals (Sweden)

    Fedosov Sergey Viktorovich

    2014-01-01

    Full Text Available This paper presents a study of the capability to modify cement by mechanical activation of sodium silicate water solution. Admixtures or blends of binding agents were employed for modifying concrete properties. The liquid glass is applied to protect from chemically or physically unfavorable environmental impacts, such as acidic medium and high temperature. The sodium silicate is a high-capacity setting accelerator. The increasing of the liquid glass proportion in the mix leads to the degradation of the cement paste plasticity and for this reason it is necessary to reduce the amount of liquid glass in the cement paste. The activation of dilute water solution of sodium silicate into rotary pulsating apparatus directly before tempering of the cement paste is an effective way to decrease mass fraction of liquid glass in the cement paste. The results of the combined influence of liquid glass and mechanical activation on physicochemical processes taking place in cement stone are represented in this research. Thermogravimetric analysis was used in order to study cement blends. Thermogravimetric analysis of modified cement stone assays was performed by thermo analyzer SETARAM TGA 92-24. The results of the analysis of phase transition taking place under high-temperature heating of cement stone modified by the mechanical activation of the water solution of the sodium silicate were introduced. Thermograms of cement stone assays were obtained at different hardening age. The comparison of these thermograms allows us to come to a conclusion on the formation and the retention during long time of a more dense structure of the composite matrix mixed by the mechanical activation of sodium silicate water solution. The relation between the concrete composition and its strength properties was stated. Perhaps, the capability of modified concrete to keep calcium ions in sparingly soluble hydrosilicates leads to the increase in its durability and corrosion resistance.

  14. Fluorescent Approaches to High Throughput Crystallography

    Science.gov (United States)

    Pusey, Marc L.; Forsythe, Elizabeth; Achari, Aniruddha

    2006-01-01

    We have shown that by covalently modifying a subpopulation, less than or equal to 1%, of a macromolecule with a fluorescent probe, the labeled material will add to a growing crystal as a microheterogeneous growth unit. Labeling procedures can be readily incorporated into the final stages of purification, and the presence of the probe at low concentrations does not affect the X-ray data quality or the crystallization behavior. The presence of the trace fluorescent label gives a number of advantages when used with high throughput crystallizations. The covalently attached probe will concentrate in the crystal relative to the solution, and under fluorescent illumination crystals show up as bright objects against a dark background. Non-protein structures, such as salt crystals, will not incorporate the probe and will not show up under fluorescent illumination. Brightly fluorescent crystals are readily found against less bright precipitated phases, which under white light illumination may obscure the crystals. Automated image analysis to find crystals should be greatly facilitated, without having to first define crystallization drop boundaries as the protein or protein structures is all that shows up. Fluorescence intensity is a faster search parameter, whether visually or by automated methods, than looking for crystalline features. We are now testing the use of high fluorescence intensity regions, in the absence of clear crystalline features or "hits", as a means for determining potential lead conditions. A working hypothesis is that kinetics leading to non-structured phases may overwhelm and trap more slowly formed ordered assemblies, which subsequently show up as regions of brighter fluorescence intensity. Preliminary experiments with test proteins have resulted in the extraction of a number of crystallization conditions from screening outcomes based solely on the presence of bright fluorescent regions. Subsequent experiments will test this approach using a wider

  15. A New Thermodynamic Parameter to Predict Formation of Solid Solution or Intermetallic Phases in High Entropy Alloys (Postprint)

    Science.gov (United States)

    2015-11-02

    AFRL-RX-WP-JA-2016-0345 A NEW THERMODYNAMIC PARAMETER TO PREDICT FORMATION OF SOLID SOLUTION OR INTERMETALLIC PHASES IN HIGH ENTROPY ...INTERMETALLIC PHASES IN HIGH ENTROPY ALLOYS (POSTPRINT) 5a. CONTRACT NUMBER FA8650-10-D-5226-0005 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER...simple thermodynamic criterion is proposed to predict the presence or absence of equilibrium intermetallic phases in a high entropy alloy at a given

  16. Conformational Study of DNA Sugars: from the Gas Phase to Solution

    Science.gov (United States)

    Uriarte, Iciar; Vallejo-López, Montserrat; Cocinero, Emilio J.; Corzana, Francisco; Davis, Benjamin G.

    2017-06-01

    Sugars are versatile molecules that play a variety of roles in the organism. For example, they are important in energy storage processes or as structural scaffolds. Here, we focus on the monosaccharide present in DNA by addressing the conformational and puckering properties in the gas phase of α- and β-methyl-2-deoxy-ribofuranoside and α- and β-methyl-2-deoxy-ribopiranoside. Other sugars have been previously studied in the gas phase The work presented here stems from a combination of chemical synthesis, ultrafast vaporization methods, supersonic expansions, microwave spectroscopy (both chirped-pulsed and Balle-Flygare cavity-based spectrometers) and NMR spectroscopy. Previous studies in the gas phase had been performed on 2-deoxyribose, but only piranose forms were detected. However, thanks to the combination of these techniques, we have isolated and characterized for the first time the conformational landscape of the sugar present in DNA in its biologically relevant furanose form. Our gas phase study serves as a probe of the conformational preferences of these biomolecules under isolation conditions. Thanks to the NMR experiments, we can characterize the favored conformations in solution and extract the role of the solvent in the structure and puckering of the monosaccharides. E. J. Cocinero, A. Lesarri, P. Écija, F. J. Basterretxea, J.-U. Grabow, J. A. Fernández, F. Castaño, Angew. Chem. Int. Edit. 2012, 51, 3119. P. Écija, I. Uriarte, L. Spada, B. G. Davis, W. Caminati, F. J. Basterretxea, A. Lesarri, E. J. Cocinero, Chem. Commun. 2016, 52, 6241. I. Peña, E. J. Cocinero, C. Cabezas, A. Lesarri, S. Mata, P. Écija, A. M. Daly, Á. Cimas, C. Bermúdez, F. J. Basterretxea, S. Blanco, J. A. Fernández, J. C. López, F. Castaño, J. L. Alonso, Angew. Chem. Int. Edit. 2013, 52, 11840.

  17. High Throughput Facility

    Data.gov (United States)

    Federal Laboratory Consortium — Argonne?s high throughput facility provides highly automated and parallel approaches to material and materials chemistry development. The facility allows scientists...

  18. Solid solution or amorphous phase formation in TiZr-based ternary to quinternary multi-principal-element films

    Directory of Open Access Journals (Sweden)

    Mariana Braic

    2014-08-01

    The deposited films exhibited only solid solution (fcc, bcc or hcp or amorphous phases, no intermetallic components being detected. It was found that the hcp structure was stabilized by the presence of Hf or Y, bcc by Nb or Al and fcc by Cu. For the investigated films, the atomic size difference, mixing enthalpy, mixing entropy, Gibbs free energy of mixing and the electronegativity difference for solid solution and amorphous phases were calculated based on Miedema׳s approach of the regular solution model. It was shown that the atomic size difference and the ratio between the Gibbs free energies of mixing of the solid solution and amorphous phases were the most significant parameters controlling the film crystallinity.

  19. Energetics analysis of interstitial loops in single-phase concentrated solid-solution alloys

    Science.gov (United States)

    Wang, Xin-Xin; Niu, Liang-Liang; Wang, Shaoqing

    2018-04-01

    Systematic energetics analysis on the shape preference, relative stability and radiation-induced segregation of interstitial loops in nickel-containing single-phase concentrated solid-solution alloys have been conducted using atomistic simulations. It is shown that the perfect loops prefer rhombus shape for its low potential energy, while the Frank faulted loops favor ellipse for its low potential energy and the possible large configurational entropy. The decrease of stacking fault energy with increasing compositional complexity provides the energetic driving force for the formation of faulted loops, which, in conjunction with the kinetic factors, explains the experimental observation that the fraction of faulted loops rises with increasing compositional complexity. Notably, the kinetics is primarily responsible for the absence of faulted loops in nickel-cobalt with a very low stacking fault energy. We further demonstrate that the simultaneous nickel enrichment and iron/chromium depletion on interstitial loops can be fully accounted for by their energetics.

  20. The first preparative solution phase synthesis of melanotan II

    Directory of Open Access Journals (Sweden)

    2008-10-01

    Full Text Available Melanotan II is a synthetic cyclic heptapeptide used to prevent a sunlight-induced skin cancer by stimulating the skin tanning process. In this paper we report the first solution phase synthesis of the title compound. The hexapeptide sequence has been assembled by [(2+2+1+1] scheme. After removing the orthogonal protection, a carbodiimide mediated lactamization, involving the ε-amino group of lysine and γ-carboxy group of aspartic acid, led to a cyclic intermediate. Appending N-acetylnorleucine concluded the assembly of melanotan II molecule. Protection of the lateral groups in arginine and tryptophan was omitted for atom and step economy reasons. The total synthesis of melanotan II was accomplished in 12 steps with 2.6% overall yield, affording >90% pure peptide without using preparative chromatography.

  1. Solution-phase synthesis of chromium-functionalized single-walled carbon nanotubes

    KAUST Repository

    Kalinina, Irina V.

    2015-03-01

    The solution phase reactions of single-walled carbon nanotubes (SWNTs) with Cr(CO)6 and benzene-Cr(CO)3 can lead to the formation of small chromium clusters. The cluster size can be varied from less than 1 nm to about 4 nm by increasing the reaction time. TEM images suggest that the clusters are deposited predominantly on the exterior walls of the nanotubes. TGA analysis was used to obtain the Cr content and carbon to chromium ratio in the Cr-complexed SWNTs. It is suggested that the carbon nanotube benzenoid structure templates the condensation of chromium atoms and facilitates the loss of carbon monoxide leading to well defined metal clusters.

  2. Double-Difference Carrier-Phase Network Solution Using Nominal Gnss Constellations (Future Perception)

    Science.gov (United States)

    Farah, A. M. A.

    2008-01-01

    Global Navigation Satellite Systems (GNSS) have an endless number of applications in industry, science, military, transportation and recreation & sports. Two systems are currently in operation namely GPS (the USA Global Positioning System) and GLONASS (the Russian GLObal NAvigation Satellite System), and a third is planned, the European satellite navigation system GALILEO. The potential performance improvements achievable through combining these systems could be significant and expectations are high. The need is inevitable to explore the future of positioning accuracy using different nominal constellations. In this research paper, Bernese 5.0 software could be modified to simulate and process GNSS observations from three different constellations (GPS, Glonass and Galileo) using different combinations. This study presents results of double-difference carrier-phase solution for five stations-network using the three constellations and different combinations.

  3. One-dimensional transport: A simple and exact solution for phase disorder

    Science.gov (United States)

    Ng, Hui Khoon; Englert, Berthold-Georg

    2013-08-01

    Disordered systems have grown in importance in the past decades, with similar phenomena manifesting themselves in many different physical systems. Because of the difficulty of the topic, theoretical progress has mostly emerged from numerical studies or analytical approximations. Here, we provide an exact, analytical solution to the problem of uniform phase disorder in a system of identical scatterers arranged with varying separations along a line. Relying on a relationship with Legendre functions, we demonstrate a simple approach to computing statistics of the transmission probability (or the conductance, in the language of electronic transport) and its reciprocal (or the resistance). Our formalism also gives the probability distribution of the conductance, which reveals features missing from previous approaches to the problem.

  4. Solution-Phase Epitaxial Growth of Quasi-Monocrystalline Cuprous Oxide on Metal Nanowires

    Science.gov (United States)

    2014-01-01

    The epitaxial growth of monocrystalline semiconductors on metal nanostructures is interesting from both fundamental and applied perspectives. The realization of nanostructures with excellent interfaces and material properties that also have controlled optical resonances can be very challenging. Here we report the synthesis and characterization of metal–semiconductor core–shell nanowires. We demonstrate a solution-phase route to obtain stable core–shell metal–Cu2O nanowires with outstanding control over the resulting structure, in which the noble metal nanowire is used as the nucleation site for epitaxial growth of quasi-monocrystalline Cu2O shells at room temperature in aqueous solution. We use X-ray and electron diffraction, high-resolution transmission electron microscopy, energy dispersive X-ray spectroscopy, photoluminescence spectroscopy, and absorption spectroscopy, as well as density functional theory calculations, to characterize the core–shell nanowires and verify their structure. Metal–semiconductor core–shell nanowires offer several potential advantages over thin film and traditional nanowire architectures as building blocks for photovoltaics, including efficient carrier collection in radial nanowire junctions and strong optical resonances that can be tuned to maximize absorption. PMID:25233392

  5. Cadmium Extraction from Solutions by Solid-Phase and its Trace Determination

    Energy Technology Data Exchange (ETDEWEB)

    Ashrafi, F.; Attaran, A. M. [Payame Noor University, Sari (Iran, Islamic Republic of); Kermani, N. Memar [Islamic Azad University, Tehran (Iran, Islamic Republic of)

    2008-04-15

    A new sensitive and selective spectrophotometric method for determination of trace amounts of cadmium using a polyvinyl chloride membrane containing bis-(2-ethylhexyl)phthalate as a solid phase extraction medium was investigated. Bis-(2-ethylhexyl)phthalate has used as a plasticizer. Cd(II) in an aqueous solution was trapped on the membrane in the form of colorful Cd (II)-I{sup -} - MG complexes (which MG is malachite green) and the cadmium complex was concentrated in the membrane. The absorbance of the green membrane was measured at 629 nm using a spectrophotometer, and then, the concentration of the cadmium was calculated using a calibration curve, which expressed the relationship between the Cd(II) concentration and the membrane absorbance after coloring for 25 min. The calibration curve was linear in the range of 10-760 μgL{sup -1} cadmium in the test solution. The detection limit based on the 3S{sub bl} criterion was 1.8199 μgL{sup -1} and the relative standard deviations (RSD) were less than 4 % (n=5). The proposed method has been successfully applied to the determination of trace amounts of cadmium in the Tadjan River water sample (Sari-Iran), and the mean value of 28.7 μgL{sup -1} was obtained.

  6. Three-Dimensional ZnO Hierarchical Nanostructures: Solution Phase Synthesis and Applications

    Directory of Open Access Journals (Sweden)

    Xiaoliang Wang

    2017-11-01

    Full Text Available Zinc oxide (ZnO nanostructures have been studied extensively in the past 20 years due to their novel electronic, photonic, mechanical and electrochemical properties. Recently, more attention has been paid to assemble nanoscale building blocks into three-dimensional (3D complex hierarchical structures, which not only inherit the excellent properties of the single building blocks but also provide potential applications in the bottom-up fabrication of functional devices. This review article focuses on 3D ZnO hierarchical nanostructures, and summarizes major advances in the solution phase synthesis, applications in environment, and electrical/electrochemical devices. We present the principles and growth mechanisms of ZnO nanostructures via different solution methods, with an emphasis on rational control of the morphology and assembly. We then discuss the applications of 3D ZnO hierarchical nanostructures in photocatalysis, field emission, electrochemical sensor, and lithium ion batteries. Throughout the discussion, the relationship between the device performance and the microstructures of 3D ZnO hierarchical nanostructures will be highlighted. This review concludes with a personal perspective on the current challenges and future research.

  7. Fundamental aspects of nucleation and growth in the solution-phase synthesis of germanium nanocrystals

    KAUST Repository

    Codoluto, Stephen C.

    2010-01-01

    Colloidal Ge nanocrystals (NCs) were synthesized via the solution phase reduction of germanium(ii) iodide. We report a systematic investigation of the nanocrystal nucleation and growth as a function of synthesis conditions including the nature of coordinating solvents, surface bound ligands, synthesis duration and temperature. NC synthesis in reaction environments with weakly bound phosphine surface ligand led to the coalescence of nascent particles leading to ensembles with broad lognormal particle diameter distributions. Synthesis in the presence of amine or alkene ligands mitigated particle coalescence. High-resolution transmission electron micrographs revealed that NCs grown in the presence of weak ligands had a high crystal defect density whereas NCs grown in amine solutions were predominantly defect-free. We applied infrared spectroscopy to study the NC surface chemistry and showed that alkene ligands project the NCs from surface oxidation. Photoluminescence spectroscopy measurements showed that alkene ligands passivate surface traps, as indicated by infrared fluorescence, conversely oxidized phosphine and amine passivated NCs did not fluoresce. © 2010 The Royal Society of Chemistry.

  8. A facile solution-phase approach to transparent and conducting ITO nanocrystal assemblies.

    Science.gov (United States)

    Lee, Jonghun; Lee, Sunghwan; Li, Guanglai; Petruska, Melissa A; Paine, David C; Sun, Shouheng

    2012-08-15

    Monodisperse 11 nm indium tin oxide (ITO) nanocrystals (NCs) were synthesized by thermal decomposition of indium acetylacetonate, In(acac)(3), and tin bis(acetylacetonate)dichloride, Sn(acac)(2)Cl(2), at 270 °C in 1-octadecene with oleylamine and oleic acid as surfactants. Dispersed in hexane, these ITO NCs were spin-cast on centimeter-wide glass substrates, forming uniform ITO NC assemblies with root-mean-square roughness of 2.9 nm. The assembly thickness was controlled by ITO NC concentrations in hexane and rotation speeds of the spin coater. Via controlled thermal annealing at 300 °C for 6 h under Ar and 5% H(2), the ITO NC assemblies became conductive and transparent with the 146 nm-thick assembly showing 5.2 × 10(-3) Ω·cm (R(s) = 356 Ω/sq) resistivity and 93% transparency in the visible spectral range--the best values ever reported for ITO NC assemblies prepared from solution phase processes. The stable hexane dispersion of ITO NCs was also readily spin-cast on polyimide (T(g) ~360 °C), and the resultant ITO assembly exhibited a comparable conductivity and transparency to the assembly on a glass substrate. The reported synthesis and assembly provide a promising solution to the fabrication of transparent and conducting ITO NCs on flexible substrates for optoelectronic applications.

  9. Stability of a family of travelling wave solutions in a feedforward chain of phase oscillators

    International Nuclear Information System (INIS)

    Lanford, O E III; Mintchev, S M

    2015-01-01

    Travelling waves are an important class of signal propagation phenomena in extended systems with a preferred direction of information flow. We study the generation of travelling waves in unidirectional chains of coupled oscillators communicating via a phase-dependent pulse-response interaction borrowed from mathematical neuroscience. Within the context of such systems, we develop a widely applicable, jointly numerical and analytical methodology for deducing existence and stability of periodic travelling waves. We provide careful numerical studies that support the existence of a periodic travelling wave solution as well as the asymptotic relaxation of a single oscillator to the wave when it is forced with the wave profile. Using this evidence as an assumption, we analytically prove global stability of waves in the infinite chain, with respect to initial perturbations of downstream sites. This rigorous stability result suggests that asymptotic relaxation to the travelling wave occurs even when the forcing is perturbed from the wave profile, a property of the motivating system that is supported by previous work as well as the convergence of the more sophisticated numerical algorithm that we propose in order to compute a high-precision approximation to the solution. We provide additional numerical studies that show that the wave is part of a one-parameter family, and we illustrate the structural robustness of this family with respect to changes in the coupling strength. (paper)

  10. Solid phases and solution species of different elements in geologic environments

    Energy Technology Data Exchange (ETDEWEB)

    Rai, D.; Serne, R.J.

    1978-03-01

    An investigation was conducted to predict from thermodynamic data the nature of the solid phases and solution species in various weathering environments of different elements (Am, Sb, Ce, Cs, Co, Cm, Eu, I, Np, Pu, Pm, Ra, Ru, Sr, Tc, T, U, and Zr) that are present in radioactive wastes, to predict the degree of adsorption of different elements by the solid matrices and to compare these predictions with observed results, and to determine the influence of different factors (such as Ph, Eh, complexing ligands) on total pore-water concentration and the nature of solution species of selected elements. Based on the nature of the predominant solution species, qualitative predictions regarding the adsorption and movement of various elements can be made. Soils and sediments mainly show cation exchange capacities (since these materials carry a large net negative charge) and to a limited extent, anion exchange capacities. Thus, most cations migrate through the soil or rock column at speeds slower than the groundwater. Relative to each other, the trivalent cations generally move the slowest, the divalent cations at intermediate velocities and the monovalent cations most rapidly. Tritium is unique in that it readily substitutes for hydrogen in water and migrates, therefore, at the same velocity as water. The simple anions tend to migrate through soils and rocks with little reaction because usually a pH of less than 4 is required to activate a significant soil anion exchange capacity. The migration and retention of inorganic complex species (mononuclear and polynuclear) would also be dependent upon the charge and size of the species. The behavior of organic complexed species of elements is difficult to predict because of the lack of knowledge regarding the exact nature of the organic ligands, a wide variation in amounts and types of organic ligands, and the size and solubility of these organics.

  11. Mapping the conformational free energy of aspartic acid in the gas phase and in aqueous solution.

    Science.gov (United States)

    Comitani, Federico; Rossi, Kevin; Ceriotti, Michele; Sanz, M Eugenia; Molteni, Carla

    2017-04-14

    The conformational free energy landscape of aspartic acid, a proteogenic amino acid involved in a wide variety of biological functions, was investigated as an example of the complexity that multiple rotatable bonds produce even in relatively simple molecules. To efficiently explore such a landscape, this molecule was studied in the neutral and zwitterionic forms, in the gas phase and in water solution, by means of molecular dynamics and the enhanced sampling method metadynamics with classical force-fields. Multi-dimensional free energy landscapes were reduced to bi-dimensional maps through the non-linear dimensionality reduction algorithm sketch-map to identify the energetically stable conformers and their interconnection paths. Quantum chemical calculations were then performed on the minimum free energy structures. Our procedure returned the low energy conformations observed experimentally in the gas phase with rotational spectroscopy [M. E. Sanz et al., Phys. Chem. Chem. Phys. 12, 3573 (2010)]. Moreover, it provided information on higher energy conformers not accessible to experiments and on the conformers in water. The comparison between different force-fields and quantum chemical data highlighted the importance of the underlying potential energy surface to accurately capture energy rankings. The combination of force-field based metadynamics, sketch-map analysis, and quantum chemical calculations was able to produce an exhaustive conformational exploration in a range of significant free energies that complements the experimental data. Similar protocols can be applied to larger peptides with complex conformational landscapes and would greatly benefit from the next generation of accurate force-fields.

  12. Numerical solution of non-linear dual-phase-lag bioheat transfer equation within skin tissues.

    Science.gov (United States)

    Kumar, Dinesh; Kumar, P; Rai, K N

    2017-11-01

    This paper deals with numerical modeling and simulation of heat transfer in skin tissues using non-linear dual-phase-lag (DPL) bioheat transfer model under periodic heat flux boundary condition. The blood perfusion is assumed temperature-dependent which results in non-linear DPL bioheat transfer model in order to predict more accurate results. A numerical method of line which is based on finite difference and Runge-Kutta (4,5) schemes, is used to solve the present non-linear problem. Under specific case, the exact solution has been obtained and compared with the present numerical scheme, and we found that those are in good agreement. A comparison based on model selection criterion (AIC) has been made among non-linear DPL models when the variation of blood perfusion rate with temperature is of constant, linear and exponential type with the experimental data and it has been found that non-linear DPL model with exponential variation of blood perfusion rate is closest to the experimental data. In addition, it is found that due to absence of phase-lag phenomena in Pennes bioheat transfer model, it achieves steady state more quickly and always predict higher temperature than thermal and DPL non-linear models. The effect of coefficient of blood perfusion rate, dimensionless heating frequency and Kirchoff number on dimensionless temperature distribution has also been analyzed. The whole analysis is presented in dimensionless form. Copyright © 2017 Elsevier Inc. All rights reserved.

  13. Circulatory osmotic desalination driven by a mild temperature gradient based on lower critical solution temperature (LCST) phase transition materials.

    Science.gov (United States)

    Mok, Yeongbong; Nakayama, Daichi; Noh, Minwoo; Jang, Sangmok; Kim, Taeho; Lee, Yan

    2013-11-28

    Abrupt changes in effective concentration and osmotic pressure of lower critical solution temperature (LCST) mixtures facilitate the design of a continuous desalination method driven by a mild temperature gradient. We propose a prototype desalination system by circulating LCST mixtures between low and high temperature (low T and high T) units. Water molecules could be drawn from a high-salt solution to the LCST mixture through a semipermeable membrane at a temperature lower than the phase transition temperature, at which the effective osmotic pressure of the LCST mixture is higher than the high-salt solution. After transfer of water to the high T unit where the LCST mixture is phase-separated, the water-rich phase could release the drawn water into a well-diluted solution through the second membrane due to the significant decrease in effective concentration. The solute-rich phase could be recovered in the low T unit via a circulation process. The molar mass, phase transition temperature, and aqueous solubility of the LCST solute could be tuneable for the circulatory osmotic desalination system in which drawing, transfer, release of water, and the separation and recovery of the solutes could proceed simultaneously. Development of a practical desalination system that draws water molecules directly from seawater and produces low-salt water with high purity by mild temperature gradients, possibly induced by sunlight or waste heat, could be attainable by a careful design of the molecular structure and combination of the circulatory desalination systems based on low- and high-molar-mass LCST draw solutes.

  14. Solution-phase epitaxial growth of noble metal nanostructures on dispersible single-layer molybdenum disulfide nanosheets.

    Science.gov (United States)

    Huang, Xiao; Zeng, Zhiyuan; Bao, Shuyu; Wang, Mengfei; Qi, Xiaoying; Fan, Zhanxi; Zhang, Hua

    2013-02-05

    Compared with the conventional deposition techniques used for the epitaxial growth of metallic structures on a bulk substrate, wet-chemical synthesis based on the dispersible template offers several advantages, including relatively low cost, high throughput, and the capability to prepare metal nanostructures with controllable size and morphology. Here we demonstrate that the solution-processable two-dimensional MoS(2) nanosheet can be used to direct the epitaxial growth of Pd, Pt and Ag nanostructures at ambient conditions. These nanostructures show the major (111) and (101) orientations on the MoS(2)(001) surface. Importantly, the Pt-MoS(2) hybrid nanomaterials exhibit much higher electrocatalytic activity towards the hydrogen evolution reaction compared with the commercial Pt catalysts with the same Pt loading. We believe that nanosheet-templated epitaxial growth of nanostructures via wet-chemical reaction is a promising strategy towards the facile and high-yield production of novel functional materials.

  15. Determination of Rate Constants and Equilibrium Constants for Solution-Phase Drug–Protein Interactions by Ultrafast Affinity Extraction

    Science.gov (United States)

    2015-01-01

    A method was created on the basis of ultrafast affinity extraction to determine both the dissociation rate constants and equilibrium constants for drug–protein interactions in solution. Human serum albumin (HSA), an important binding agent for many drugs in blood, was used as both a model soluble protein and as an immobilized binding agent in affinity microcolumns for the analysis of free drug fractions. Several drugs were examined that are known to bind to HSA. Various conditions to optimize in the use of ultrafast affinity extraction for equilibrium and kinetic studies were considered, and several approaches for these measurements were examined. The dissociation rate constants obtained for soluble HSA with each drug gave good agreement with previous rate constants reported for the same drugs or other solutes with comparable affinities for HSA. The equilibrium constants that were determined also showed good agreement with the literature. The results demonstrated that ultrafast affinity extraction could be used as a rapid approach to provide information on both the kinetics and thermodynamics of a drug–protein interaction in solution. This approach could be extended to other systems and should be valuable for high-throughput drug screening or biointeraction studies. PMID:24911267

  16. SEPARATION OF LITHIUM ISOTOPES BY COUNTER-CURRENT FLOW OF THE COEXISTING PHASES OF A LITHIUM-AMMONIA SOLUTION

    OpenAIRE

    Schindewolf, U.; Reheis, Th.

    1991-01-01

    A weak shift of the isotope concentration ratio Li6/Li7 was measured in the coexisting phases of the miscibility gap of lithium-ammonia solutions. Li6 is slightly enriched in the concentrated metallic phase (enrichment factor α = 1.009 ± 0.002). This effect can be enhanced in a counter-current column to yield any desired enrichment of the two isotopes. The counter current system and its operation were tested successfully with a sodium-potassium-ammonia solution.

  17. High-throughput method of dioxin analysis in aqueous samples using consecutive solid phase extraction steps with the new C18 Ultraflow™ pressurized liquid extraction and automated clean-up.

    Science.gov (United States)

    Youn, Yeu-Young; Park, Deok Hie; Lee, Yeon Hwa; Lim, Young Hee; Cho, Hye Sung

    2015-01-01

    A high-throughput analytical method has been developed for the determination of seventeen 2,3,7,8-substituted congeners of polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/Fs) in aqueous samples. A recently introduced octadecyl (C18) disk for semi-automated solid-phase extraction of PCDD/Fs in water samples with a high level of particulate material has been tested for the analysis of dioxins. A new type of C18 disk specially designed for the analysis of hexane extractable material (HEM), but never previously reported for use in PCDD/Fs analysis. This kind of disk allows a higher filtration flow, and therefore the time of analysis is reduced. The solid-phase extraction technique is used to change samples from liquid to solid, and therefore pressurized liquid extraction (PLE) can be used in the pre-treatment. In order to achieve efficient purification, extracts from the PLE are purified using an automated Power-prep system with disposable silica, alumina, and carbon columns. Quantitative analyses of PCDD/Fs were performed by GC-HRMS using multi-ion detection (MID) mode. The method was successfully applied to the analysis of water samples from the wastewater treatment system of a vinyl chloride monomer plant. The entire procedure is in agreement with EPA1613 recommendations regarding the blank control, MDLs (method detection limits), accuracy, and precision. The high-throughput method not only meets the requirements of international standards, but also shortens the required analysis time from 2 weeks to 3d. Copyright © 2014 Elsevier Ltd. All rights reserved.

  18. Hydro-dynamic Solute Transport under Two-Phase Flow Conditions.

    Science.gov (United States)

    Karadimitriou, Nikolaos K; Joekar-Niasar, Vahid; Brizuela, Omar Godinez

    2017-07-26

    There are abundant examples of natural, engineering and industrial applications, in which "solute transport" and "mixing" in porous media occur under multiphase flow conditions. Current state-of-the-art understanding and modelling of such processes are established based on flawed and non-representative models. Moreover, there is no direct experimental result to show the true hydrodynamics of transport and mixing under multiphase flow conditions while the saturation topology is being kept constant for a number of flow rates. With the use of a custom-made microscope, and under well-controlled flow boundary conditions, we visualized directly the transport of a tracer in a Reservoir-on-Chip (RoC) micromodel filled with two immiscible fluids. This study provides novel insights into the saturation-dependency of transport and mixing in porous media. To our knowledge, this is the first reported pore-scale experiment in which the saturation topology, relative permeability, and tortuosity were kept constant and transport was studied under different dynamic conditions in a wide range of saturation. The critical role of two-phase hydrodynamic properties on non-Fickian transport and saturation-dependency of dispersion are discussed, which highlight the major flaws in parametrization of existing models.

  19. Solution processed thin film transistor from liquid phase exfoliated MoS2 flakes

    Science.gov (United States)

    Zeng, Xiaoling; Hirwa, Hippolyte; Metel, Sonia; Nicolosi, Valeria; Wagner, Veit

    2018-03-01

    Two dimensional layers of dichalcogenide materials have attracted a lot of interests due to their potential applications in optoelectronics and energy storage. Hence, there is a large interest in establishing cheap, scalable processes for the production of low dimensional semiconducting dichalcogenide based films. In this work, well exfoliated MoS2 dispersions were prepared through a two-step liquid phase exfoliation process with N-methyl-pyrrolidone (NMP) and Isopropanol (IPA). The quality of the obtained MoS2 flakes was characterized by transmission electron microscopy, scanning electron microscopy, UV-Vis spectroscopy and Raman spectroscopy. For charge transport analysis, bottom-gate thin film transistors (TFTs) based on exfoliated MoS2 films were fabricated via spray coating technique. Electrical characterization of the obtained TFTs showed that adding a PMMA layer on top of the semiconductor lead to considerable improvements in the electrical performance. The analysis of the electrical characteristics suggests that the additional PMMA layer improves the charge transfer between adjacent flakes. Electrical measurements on TFTs with different channel length were used to separate the impact of the contact resistance and the channel resistance on the charge transport. The TFTs output curves showed non-linear current-voltage (I-V) characteristic. The non-linear behavior was attributed to the formation of Schottky barriers at the inter-flakes connection. In this work, we show a low-cost and scalable solution-based fabrication process that could boost the application of dichalcogenides in modern nanoelectronic devices.

  20. Tuning colloidal quantum dot band edge positions through solution-phase surface chemistry modification

    Science.gov (United States)

    Kroupa, Daniel M.; Vörös, Márton; Brawand, Nicholas P.; McNichols, Brett W.; Miller, Elisa M.; Gu, Jing; Nozik, Arthur J.; Sellinger, Alan; Galli, Giulia; Beard, Matthew C.

    2017-05-01

    Band edge positions of semiconductors determine their functionality in many optoelectronic applications such as photovoltaics, photoelectrochemical cells and light emitting diodes. Here we show that band edge positions of lead sulfide (PbS) colloidal semiconductor nanocrystals, specifically quantum dots (QDs), can be tuned over 2.0 eV through surface chemistry modification. We achieved this remarkable control through the development of simple, robust and scalable solution-phase ligand exchange methods, which completely replace native ligands with functionalized cinnamate ligands, allowing for well-defined, highly tunable chemical systems. By combining experiments and ab initio simulations, we establish clear relationships between QD surface chemistry and the band edge positions of ligand/QD hybrid systems. We find that in addition to ligand dipole, inter-QD ligand shell inter-digitization contributes to the band edge shifts. We expect that our established relationships and principles can help guide future optimization of functional organic/inorganic hybrid nanostructures for diverse optoelectronic applications.

  1. Phase Change Materials as a solution to improve energy efficiency in Portuguese residential buildings

    Science.gov (United States)

    Araújo, C.; Pinheiro, A.; Castro, M. F.; Bragança, L.

    2017-10-01

    The buildings sector contributes to 30% of annual greenhouse gas emissions and consumes about 40% of energy. However, this consumption can be reduced by between 30% and 80% through commercially available technologies. The consumption of energy in the dwellings is mostly associated with the heating and cooling of the interior environment. One solution to reduce these consumptions is the implementation of technologies and Phase Change Materials (PCMs) for Thermal Energy Storage (TES). So, the aim of this work is to analyse the advantages, in terms of decreasing energy consumption, associated with the application of PCMs in Portuguese residential buildings. For this, eight PCMs with different melting ranges were analysed. These materials were analysed through a dynamic simulation performed with EnergyPlus software. The results achieved, showed that the materials studied allow to reduce up to 13% of the heating needs and up to 92% of the cooling needs of a building located in the North of Portugal, at an altitude higher than 100m.

  2. SOLUTIONING

    Directory of Open Access Journals (Sweden)

    Maria de Hoyos Guajardo, Ph.D. Candidate, M.Sc., B.Eng.

    2004-11-01

    Full Text Available The theory that is presented below aims to conceptualise how a group of undergraduate students tackle non-routine mathematical problems during a problem-solving course. The aim of the course is to allow students to experience mathematics as a creative process and to reflect on their own experience. During the course, students are required to produce a written ‘rubric’ of their work, i.e., to document their thoughts as they occur as well as their emotionsduring the process. These ‘rubrics’ were used as the main source of data.Students’ problem-solving processes can be explained as a three-stage process that has been called ‘solutioning’. This process is presented in the six sections below. The first three refer to a common area of concern that can be called‘generating knowledge’. In this way, generating knowledge also includes issues related to ‘key ideas’ and ‘gaining understanding’. The third and the fourth sections refer to ‘generating’ and ‘validating a solution’, respectively. Finally, once solutions are generated and validated, students usually try to improve them further before presenting them as final results. Thus, the last section deals with‘improving a solution’. Although not all students go through all of the stages, it may be said that ‘solutioning’ considers students’ main concerns as they tackle non-routine mathematical problems.

  3. High-throughput liquid chromatography for drug analysis in biological fluids: investigation of extraction column life.

    Science.gov (United States)

    Zeng, Wei; Fisher, Alison L; Musson, Donald G; Wang, Amy Qiu

    2004-07-05

    A novel method was developed and assessed to extend the lifetime of extraction columns of high-throughput liquid chromatography (HTLC) for bioanalysis of human plasma samples. In this method, a 15% acetic acid solution and 90% THF were respectively used as mobile phases to clean up the proteins in human plasma samples and residual lipids from the extraction and analytical columns. The 15% acetic acid solution weakens the interactions between proteins and the stationary phase of the extraction column and increases the protein solubility in the mobile phase. The 90% THF mobile phase prevents the accumulation of lipids and thus reduces the potential damage on the columns. Using this novel method, the extraction column lifetime has been extended to about 2000 direct plasma injections, and this is the first time that high concentration acetic acid and THF are used in HTLC for on-line cleanup and extraction column lifetime extension.

  4. Reversible Phase Transfer of Carbon Dots between an Organic Phase and Aqueous Solution Triggered by CO2.

    Science.gov (United States)

    Pei, Xiaoyan; Xiong, Dazhen; Wang, Huiyong; Gao, Shuaiqi; Zhang, Xinying; Zhang, Suojiang; Wang, Jianji

    2018-03-26

    Carbon dots (CDs) have attracted increasing attention in applications such as bio-imaging, sensors, catalysis, and drug delivery. However, unlike metallic and semiconductor nanoparticles, the transfer of CDs between polar and non-polar phases is little understood. A class of amine-terminated CDs is developed and their phase transfer behavior has been investigated. It is found that these CDs can reversibly transfer between aqueous and organic solvents by alternatively bubbling and removing CO 2 at atmospheric pressure. The mechanism of such CO 2 -switched phase transfer involves reversible acid-base reaction of amine-terminated CDs with CO 2 and the reversible formation of hydrophilic ammonium salts. By using the CDs as catalysts, the phase transfer is applied in the Knoevenagel reaction for efficient homogeneous reaction, heterogeneous separation, and recycling of the catalysts. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  5. Thermotropic phase transition in aqueous polymer solutions and gels as studied by .sup.1./sup.H NMR methods

    Czech Academy of Sciences Publication Activity Database

    Spěváček, Jiří; Hanyková, L.; Starovoytova, L.; Ilavský, Michal

    2002-01-01

    Roč. 2, č. 3 (2002), s. 36-43 ISSN 1335-8243 R&D Projects: GA AV ČR IAA4050209 Grant - others:GA UK(XC) 164/2001B Institutional research plan: CEZ:AV0Z4050913 Keywords : thermotropic phase transition * collapse * D 2 O solutions and gels Subject RIV: CD - Macromolecular Chemistry

  6. Convergent solid-phase and solution approaches in the synthesis of the cysteine-rich Mdm2 RING finger domain.

    Science.gov (United States)

    Vasileiou, Zoe; Barlos, Kostas; Gatos, Dimitrios

    2009-12-01

    The RING finger domain of the Mdm2, located at the C-terminus of the protein, is necessary for regulation of p53, a tumor suppressor protein. The 48-residues long Mdm2 peptide is an important target for studying its interaction with small anticancer drug candidates. For the chemical synthesis of the Mdm2 RING finger domain, the fragment condensation on solid-phase and the fragment condensation in solution were studied. The latter method was performed using either protected or free peptides at the C-terminus as the amino component. Best results were achieved using solution condensation where the N-component was applied with the C-terminal carboxyl group left unprotected. The developed method is well suited for large-scale synthesis of Mdm2 RING finger domain, combining the advantages of both solid-phase and solution synthesis. (c) 2009 European Peptide Society and John Wiley & Sons, Ltd.

  7. Hydrate phase equilibria of CO2+N2+aqueous solution of THF, TBAB or TBAF system

    DEFF Research Database (Denmark)

    Sfaxi, Imen Ben Attouche; Durand, Isabelle; Lugo, Rafael

    2014-01-01

    We report hydrate dissociation conditions of CO2 (15 and 30mol%)+N2 (85 and 70mol%) in the presence of aqueous solutions of THF, TBAB or TBAF. The concentrations of TBAB and TBAF in the aqueous solutions are 5wt% and 9wt% while THF concentration in aqueous solution is 3mol%. Two different experim...

  8. Spectral analysis and quantum chemical studies of chair and twist-boat conformers of cycloheximide in gas and solution phases

    Science.gov (United States)

    Tokatli, A.; Ucun, F.; Sütçü, K.; Osmanoğlu, Y. E.; Osmanoğlu, Ş.

    2018-02-01

    In this study the conformational behavior of cycloheximide in the gas and solution (CHCl3) phases has theoretically been investigated by spectroscopic and quantum chemical properties using density functional theory (wB97X-D) method with 6-31++G(d,p) basis set, for the first time. The calculated IR results reveal that in the ground state the molecule exits as a mixture of the chair and twist-boat conformers in the gas phase, while the calculated NMR results reveal that it only exits as the chair conformer in the solution phase. In order to obtain the contributions coming from intramolecular interactions to the stability of the conformers in the gas and solution phases, the quantum theory of atoms in molecules (QTAIM), noncovalent interactions (NCI) method, and natural bond orbital analysis (NBO) have been employed. The QTAIM and NCI methods indicated that by intramolecular interactions with bond critical point (BCP) the twist-boat conformer is more stabilized than the chair conformer, while by steric interactions it is more destabilized. Considering that these interactions balance each other, the stabilities of the conformers are understood to be dictated by the van der Waals interactions. The NBO analyses show that the hyperconjugative and steric effects play an important role in the stabilization in the gas and solution phases. Furthermore, to get a better understanding of the chemical behavior of this important antibiotic drug we have evaluated and, commented the global and local reactivity descriptors of the both conformers. Finally, the EPR analysis of γ-irradiated cycloheximide has been done. The comparison of the experimental and calculated data have showed the inducement of a radical structure of (CH2)2ĊCH2 in the molecule. The experimental EPR spectrum has also confirmed that the molecule simultaneously exists in the chair and twist-boat conformers in the solid phase.

  9. REdiii: a pipeline for automated structure solution.

    Science.gov (United States)

    Bohn, Markus Frederik; Schiffer, Celia A

    2015-05-01

    High-throughput crystallographic approaches require integrated software solutions to minimize the need for manual effort. REdiii is a system that allows fully automated crystallographic structure solution by integrating existing crystallographic software into an adaptive and partly autonomous workflow engine. The program can be initiated after collecting the first frame of diffraction data and is able to perform processing, molecular-replacement phasing, chain tracing, ligand fitting and refinement without further user intervention. Preset values for each software component allow efficient progress with high-quality data and known parameters. The adaptive workflow engine can determine whether some parameters require modifications and choose alternative software strategies in case the preconfigured solution is inadequate. This integrated pipeline is targeted at providing a comprehensive and efficient approach to screening for ligand-bound co-crystal structures while minimizing repetitiveness and allowing a high-throughput scientific discovery process.

  10. Stability of Naturally Relevant Ternary Phases in the Cu–Sn–S system in Contact with an Aqueous Solution

    Directory of Open Access Journals (Sweden)

    Andrea Giaccherini

    2016-07-01

    Full Text Available A relevant research effort is devoted to the synthesis and characterization of phases belonging to the ternary system Cu–Sn–S, mainly for their possible applications in semiconductor technology. Among all ternary phases, kuramite, Cu3SnS4, mohite, Cu2SnS3, and Cu4Sn7S16 have attracted the highest interest. Numerous studies were carried out claiming for the description of new phases in the ternary compositional field. In this study, we revise the existing literature on this ternary system, with a special focus on the phases stable in a temperature range at 25 °C. The only two ternary phases observed in nature are mohite and kuramite. Their occurrence is described as very rare. A numerical modelling of the stable solid phases in contact with a water solution was underwent to define stability relationships of the relevant phases of the system. The numerical modelling of the Eh-pH diagrams was carried out through the phreeqc software with the lnll.dat thermodynamic database. Owing to the complexity of this task, the subsystems Cu–O–H, Sn–O–H, Cu–S–O–H and Sn–S–O–H were firstly considered. The first Pourbaix diagram for the two naturally relevant ternary phases is then proposed.

  11. A stationary phase solution for mountain waves with application to mesospheric mountain waves generated by Auckland Island

    Science.gov (United States)

    Broutman, Dave; Eckermann, Stephen D.; Knight, Harold; Ma, Jun

    2017-01-01

    A relatively general stationary phase solution is derived for mountain waves from localized topography. It applies to hydrostatic, nonhydrostatic, or anelastic dispersion relations, to arbitrary localized topography, and to arbitrary smooth vertically varying background temperature and vector wind profiles. A simple method is introduced to compute the ray Jacobian that quantifies the effects of horizontal geometrical spreading in the stationary phase solution. The stationary phase solution is applied to mesospheric mountain waves generated by Auckland Island during the Deep Propagating Gravity Wave Experiment. The results are compared to a Fourier solution. The emphasis is on interpretations involving horizontal geometrical spreading. The results show larger horizontal geometrical spreading for nonhydrostatic waves than for hydrostatic waves in the region directly above the island; the dominant effect of horizontal geometrical spreading in the lower ˜30 km of the atmosphere, compared to the effects of refraction and background density variation; and the enhanced geometrical spreading due to directional wind in the approach to a critical layer in the mesosphere.

  12. High throughput integrated thermal characterization with non-contact optical calorimetry

    Science.gov (United States)

    Hou, Sichao; Huo, Ruiqing; Su, Ming

    2017-10-01

    Commonly used thermal analysis tools such as calorimeter and thermal conductivity meter are separated instruments and limited by low throughput, where only one sample is examined each time. This work reports an infrared based optical calorimetry with its theoretical foundation, which is able to provide an integrated solution to characterize thermal properties of materials with high throughput. By taking time domain temperature information of spatially distributed samples, this method allows a single device (infrared camera) to determine the thermal properties of both phase change systems (melting temperature and latent heat of fusion) and non-phase change systems (thermal conductivity and heat capacity). This method further allows these thermal properties of multiple samples to be determined rapidly, remotely, and simultaneously. In this proof-of-concept experiment, the thermal properties of a panel of 16 samples including melting temperatures, latent heats of fusion, heat capacities, and thermal conductivities have been determined in 2 min with high accuracy. Given the high thermal, spatial, and temporal resolutions of the advanced infrared camera, this method has the potential to revolutionize the thermal characterization of materials by providing an integrated solution with high throughput, high sensitivity, and short analysis time.

  13. Phase Behaviour and Miscibility Studies of Collagen/Silk Fibroin Macromolecular System in Dilute Solutions and Solid State.

    Science.gov (United States)

    Ghaeli, Ima; de Moraes, Mariana A; Beppu, Marisa M; Lewandowska, Katarzyna; Sionkowska, Alina; Ferreira-da-Silva, Frederico; Ferraz, Maria P; Monteiro, Fernando J

    2017-08-18

    Miscibility is an important issue in biopolymer blends for analysis of the behavior of polymer pairs through the detection of phase separation and improvement of the mechanical and physical properties of the blend. This study presents the formulation of a stable and one-phase mixture of collagen and regenerated silk fibroin (RSF), with the highest miscibility ratio between these two macromolecules, through inducing electrostatic interactions, using salt ions. For this aim, a ternary phase diagram was experimentally built for the mixtures, based on observations of phase behavior of blend solutions with various ratios. The miscibility behavior of the blend solutions in the miscible zones of the phase diagram was confirmed quantitatively by viscosimetric measurements. Assessing the effects of biopolymer mixing ratio and salt ions, before and after dialysis of blend solutions, revealed the importance of ion-specific interactions in the formation of coacervate-based materials containing collagen and RSF blends that can be used in pharmaceutical, drug delivery, and biomedical applications. Moreover, the conformational change of silk fibroin from random coil to beta sheet, in solution and in the final solid films, was detected by circular dichroism (CD) and Fourier transform infrared spectroscopy (FTIR), respectively. Scanning electron microscopy (SEM) exhibited alterations of surface morphology for the biocomposite films with different ratios. Surface contact angle measurement illustrated different hydrophobic properties for the blended film surfaces. Differential scanning calorimetry (DSC) showed that the formation of the beta sheet structure of silk fibroin enhances the thermal stability of the final blend films. Therefore, the novel method presented in this study resulted in the formation of biocomposite films whose physico-chemical properties can be tuned by silk fibroin conformational changes by applying different component mixing ratios.

  14. Green throughput taxation

    International Nuclear Information System (INIS)

    Bruvoll, A.; Ibenholt, K.

    1998-01-01

    According to optimal taxation theory, raw materials should be taxed to capture the embedded scarcity rent in their value. To reduce both natural resource use and the corresponding emissions, or the throughput in the economic system, the best policy may be a tax on material inputs. As a first approach to throughput taxation, this paper considers a tax on intermediates in the framework of a dynamic computable general equilibrium model with environmental feedbacks. To balance the budget, payroll taxes are reduced. As a result, welfare indicators as material consumption and leisure time consumption are reduced, while on the other hand all the environmental indicators improve. 27 refs

  15. Relationship between Neumann solutions for two-phase Lamé-Clapeyron-Stefan problems with convective and temperature boundary conditions

    Directory of Open Access Journals (Sweden)

    Tarzia Domingo Alberto

    2017-01-01

    Full Text Available We obtain for the two-phase Lamé-Clapeyron-Stefan problem for a semi-infinite material an equivalence between the temperature and convective boundary conditions at the fixed face in the case that an inequality for the convective transfer coefficient is satisfied. Moreover, an inequality for the coefficient which characterizes the solid-liquid interface of the classical Neumann solution is also obtained. This inequality must be satisfied for data of any phase-change material, and as a consequence the result given in Tarzia, Quart. Appl. Math., 39 (1981, 491-497 is also recovered when a heat flux condition was imposed at the fixed face.

  16. A Mass Conservative Numerical Solution for Two-Phase Flow in Porous Media With Application to Unsaturated Flow

    DEFF Research Database (Denmark)

    Celia, Michael A.; Binning, Philip John

    1992-01-01

    A numerical algorithm for simulation of two-phase flow in porous media is presented. The algorithm is based on a modified Picard linearization of the governing equations of flow, coupled with a lumped finite element approximation in space and dynamic time step control. Numerical results indicate...... that describe two-phase flow in porous media....... that the algorithm produces solutions that are essentially mass conservative and oscillation free, even in the presence of steep infiltrating fronts. When the algorithm is applied to the case of air and water flow in unsaturated soils, numerical results confirm the conditions under which Richards's equation is valid...

  17. Continued development of a semianalytical solution for two-phase fluid and heat flow in a porous medium

    Energy Technology Data Exchange (ETDEWEB)

    Doughty, C.; Pruess, K. [Lawrence Berkeley Lab., CA (United States)

    1991-06-01

    Over the past few years the authors have developed a semianalytical solution for transient two-phase water, air, and heat flow in a porous medium surrounding a constant-strength linear heat source, using a similarity variable {eta} = r/{radical}t. Although the similarity transformation approach requires a simplified geometry, all the complex physical mechanisms involved in coupled two-phase fluid and heat flow can be taken into account in a rigorous way, so that the solution may be applied to a variety of problems of current interest. The work was motivated by adverse to predict the thermohydrological response to the proposed geologic repository for heat-generating high-level nuclear wastes at Yucca Mountain, Nevada, in a partially saturated, highly fractured volcanic formation. The paper describes thermal and hydrologic conditions near the heat source; new features of the model; vapor pressure lowering; and the effective-continuum representation of a fractured/porous medium.

  18. On the ab initio solution of the phase problem for macromolecules at very low resolution: the few atoms model method.

    Science.gov (United States)

    Lunin, V Y; Lunina, N L; Petrova, T E; Vernoslova, E A; Urzhumtsev, A G; Podjarny, A D

    1995-11-01

    A method is proposed for the solution of the phase problem at very low resolution for macromolecules. It generates randomly a very large number of models, each consisting of a few (two to ten) pseudo-atoms. The corresponding amplitudes are used for selecting a subset of 'best' models by choosing those with the highest correlation with experimental values. The phases calculated from these 'best' models are analysed by a clusterization procedure leading to a few possible solutions, from which the correct one can be recognized by simple additional criteria. This method has been successfully applied to the neutron diffraction data of the AspRS-tRNA(Asp) complex at 50 A resolution and to data calculated from a model ribosome crystal at 60 A resolution.

  19. Synthetic study on cystinyl peptides using solution and solid phase metodology: human IgG1 hinge region

    Czech Academy of Sciences Publication Activity Database

    Niederhafner, Petr; Gut, Vladimír; Ježek, Jan; Buděšínský, Miloš; Kašička, Václav; Wünsch, Erich; Hlaváček, Jan

    2010-01-01

    Roč. 39, č. 3 (2010), s. 641-650 ISSN 0939-4451 R&D Projects: GA ČR GA203/03/1362; GA ČR GA203/07/1517 Institutional research plan: CEZ:AV0Z40550506 Keywords : hinge region * immunoglobulin * prion protein * solution synthesis * solid phase synthesis Subject RIV: CC - Organic Chemistry Impact factor: 4.106, year: 2010

  20. Solution phase chemical synthesis of nano aluminium particles stabilized in poly(vinylpyrrolidone) and poly(methylmethacrylate) matrices.

    Science.gov (United States)

    Ghanta, Sekher Reddy; Muralidharan, Krishnamurthi

    2010-06-01

    The reduction of aluminium trichloride by lithium aluminium hydride in the presence of poly(vinylpyrrolidone) or poly(methylmethacrylate) in mesitylene yielded nano aluminium particles in the matrices of respective polymers. Solution phase synthesis methodology was used successfully to produce composites of various Al/polymer ratios. The composites were characterized by powder XRD patterns and 27Al-NMR with MAS spectroscopic study. The method was useful to produce up to 10 g of nano aluminium that were pure and stable.

  1. 1H NMR study of temperature-induced phase separation in solutions of poly(N-isopropylmethacrylamide-co-acrylamide) copolymers

    Czech Academy of Sciences Publication Activity Database

    Kouřilová, H.; Šťastná, J.; Hanyková, L.; Sedláková, Zdeňka; Spěváček, Jiří

    2010-01-01

    Roč. 46, č. 6 (2010), s. 1299-1306 ISSN 0014-3057 R&D Projects: GA ČR GA202/09/1281 Institutional research plan: CEZ:AV0Z40500505 Keywords : phase-separation * poly(N-isopropylmethacrylamide) aqueous solution * poly(N-isopropylmethacrylamide-co- acrylamide ) copolymer Subject RIV: CD - Macromolecular Chemistry Impact factor: 2.518, year: 2010

  2. Theoretical and experimental study of metastable solid solutions and phase stability within the immiscible Ag-Mo binary system

    Science.gov (United States)

    Sarakinos, K.; Greczynski, G.; Elofsson, V.; Magnfält, D.; Högberg, H.; Alling, B.

    2016-03-01

    Metastable solid solutions are phases that are synthesized far from thermodynamic equilibrium and offer a versatile route to design materials with tailor-made functionalities. One of the most investigated classes of metastable solid solutions with widespread technological implications is vapor deposited ternary transition metal ceramic thin films (i.e., nitrides, carbides, and borides). The vapor-based synthesis of these ceramic phases involves complex and difficult to control chemical interactions of the vapor species with the growing film surface, which often makes the fundamental understanding of the composition-properties relations a challenging task. Hence, in the present study, we investigate the phase stability within an immiscible binary thin film system that offers a simpler synthesis chemistry, i.e., the Ag-Mo system. We employ magnetron co-sputtering to grow Ag1-xMox thin films over the entire composition range along with x-ray probes to investigate the films structure and bonding properties. Concurrently, we use density functional theory calculations to predict phase stability and determine the effect of chemical composition on the lattice volume and the electronic properties of Ag-Mo solid solutions. Our combined theoretical and experimental data show that Mo-rich films (x ≥ ˜0.54) form bcc Mo-Ag metastable solid solutions. Furthermore, for Ag-rich compositions (x ≤ ˜0.21), our data can be interpreted as Mo not being dissolved in the Ag fcc lattice. All in all, our data show an asymmetry with regards to the mutual solubility of Ag and Mo in the two crystal structures, i.e., Ag has a larger propensity for dissolving in the bcc-Mo lattice as compared to Mo in the fcc-Ag lattice. We explain these findings in light of isostructural short-range clustering that induces energy difference between the two (fcc and bcc) metastable phases. We also suggest that the phase stability can be explained by the larger atomic mobility of Ag atoms as compared to that

  3. Throughput of ADSL modems

    NARCIS (Netherlands)

    Broersma, Haitze J.; Bruin, N.; Hurink, Johann L.; Meester, L.E.; op de Beek, S.S.; Westhuis, J.; Westhuis, J.H.

    1999-01-01

    This paper considers the throughput of ADSL (Asymmetric Digital Subscriber Line) modems, used for high-speed data transmission over relatively unreliable connections, e.g. copper telephone wires. The modem technique uses an error correcting code and interleaving. The settings include a grouping

  4. Statistical solutions of the Navier endash Stokes equations on the phase space of vorticity and the inviscid limits

    International Nuclear Information System (INIS)

    Constantin, P.; Wu, J.

    1997-01-01

    Using the methods of Foias [Sem. Math. Univ. Padova 48, 219 endash 343 (1972); 49, 9 endash 123 (1973)] and Vishik endash Fursikov [Mathematical Problems of Statistical Hydromechanics (Kluwer, Dordrecht, 1988)], we prove the existence and uniqueness of both spatial and space endash time statistical solutions of the Navier endash Stokes equations on the phase space of vorticity. Here the initial vorticity is in Yudovich space and the initial measure has finite mean enstrophy. We show under further assumptions on the initial vorticity that the statistical solutions of the Navier endash Stokes equations converge weakly and the inviscid limits are the corresponding statistical solutions of the Euler equations. copyright 1997 American Institute of Physics

  5. Method of removing alkyl iodides or mixtures of iodine and alkyl iodides from a gas phase and an aqueous solution phase by utilizing ion exchange resins

    International Nuclear Information System (INIS)

    Shimizu, Hiroshi; Mizuuchi, Noboru; Yokoyama, Fumio.

    1967-01-01

    Alkyl iodides and mixtures of iodine and alkyl iodides are removed from a gas phase and an aquous solution phase by using solely an anion exchange resin containing a tertiary amine or together with an anion exchange resin containing quarternary ammonium compound. The resin containing the quarternary ammonium compound is employed mainly to remove iodine, and the resin containing the tertiary amine serves mainly to remove alkyl iodides. The method can be applied to collecting a majority of the methyl iodide as well as the radioactive iodine produced in the atmosphere of a reactor in case of a fuel accident. In embodiments, it is desirable to maintain the sufficient moisture content of the anion exchange resins at a sufficient moisture level so as not to reduce the migration speed of the iodine and alkyl iodides. The iodine and alkyl iodide can be produced with high efficiency and stability independently of the relative humidity of the gas phase. In examples, a solution which consists of 20.5 mg/l of iodine and 42.2mg/l of methyl iodide flew through a column of Amberite IRA-93 alone or blended with IRA-900 at a speed of 15 /hr. respectively. The resins were able to treat 400 times their equivalent in water. (Iwakiri, K.)

  6. Study of complex formation of cobalt (II) and cobalt (III) in acrylamide aqueous solutions and in the phase of acrylamide hydrogel

    International Nuclear Information System (INIS)

    Ismailova, M.M.; Egorova, L.A.; Khamidov, B.O.

    1993-01-01

    Present article is devoted to study of complex formation of cobalt (II) and cobalt (III) in acrylamide aqueous solutions and in the phase of acrylamide hydrogel. The condition of cobalt in various rate of oxidation in acrylamide aqueous solutions was studied. The concentration conditions of stability of system Co(II)-Co(III) were defined. The composition of coordination compounds of cobalt (II) and cobalt (III) in acrylamide aqueous solutions and in the phase of acrylamide hydrogel was determined.

  7. A high-throughput exploration of magnetic materials by using structure predicting methods

    Science.gov (United States)

    Arapan, S.; Nieves, P.; Cuesta-López, S.

    2018-02-01

    We study the capability of a structure predicting method based on genetic/evolutionary algorithm for a high-throughput exploration of magnetic materials. We use the USPEX and VASP codes to predict stable and generate low-energy meta-stable structures for a set of representative magnetic structures comprising intermetallic alloys, oxides, interstitial compounds, and systems containing rare-earths elements, and for both types of ferromagnetic and antiferromagnetic ordering. We have modified the interface between USPEX and VASP codes to improve the performance of structural optimization as well as to perform calculations in a high-throughput manner. We show that exploring the structure phase space with a structure predicting technique reveals large sets of low-energy metastable structures, which not only improve currently exiting databases, but also may provide understanding and solutions to stabilize and synthesize magnetic materials suitable for permanent magnet applications.

  8. Solid-phase extraction and GC-MS analysis of THC-COOH method optimized for a high-throughput forensic drug-testing laboratory.

    Science.gov (United States)

    Stout, P R; Horn, C K; Klette, K L

    2001-10-01

    In order to facilitate the confirmation analysis of large numbers of urine samples previously screened positive for delta9-tetrahydrocannabinol (THC), an extraction, derivitization, and GC-MS analysis method was developed. This method utilized a positive pressure manifold anion-exchange polymer-based solid-phase extraction followed by elution directly into the automated liquid sampling (ALS) vials. Rapid derivitization was accomplished using pentafluoropropionic anhydride/pentafluoropropanol (PFPA/PFPOH). Recoveries averaged 95% with a limit of detection of 0.875 ng/mL with a 3-mL sample volume. Performance of 11-nor-delta9-tetrahydrocannabinol-9-carboxylic acid (THC-COOH)-d3 and THC-COOH-d9 internal standards were evaluated. The method was linear to 900 ng/mL THC-COOH using THC-COOH-d9 with negligible contribution from the internal standard to very weak samples. Excellent agreement was seen with previous quantitations of human urine samples. More than 1000 human urine samples were analyzed using the method with 300 samples analyzed using an alternate qualifier ion (m/z 622) after some interference was observed with a qualifier ion (m/z 489). The 622 ion did not exhibit any interference even in samples with interfering peaks present in the 489 ion. The method resulted in dramatic reductions in processing time, waste production, and exposure hazards to laboratory personnel.

  9. Transient phases during fast crystallization of organic thin films from solution

    Directory of Open Access Journals (Sweden)

    Jing Wan

    2016-01-01

    Full Text Available We report an in situ microbeam grazing incidence X-ray scattering study of 2,7-dioctyl[1]benzothieno[3,2-b][1]benzothiophene (C8-BTBT organic semiconductor thin film deposition by hollow pen writing. Multiple transient phases are observed during the crystallization for substrate temperatures up to ≈93 °C. The layered smectic liquid-crystalline phase of C8-BTBT initially forms and preceedes inter-layer ordering, followed by a transient crystalline phase for temperature >60 °C, and ultimately the stable phase. Based on these results, we demonstrate a method to produce extremely large grain size and high carrier mobility during high-speed processing. For high writing speed (25 mm/s, mobility up to 3.0 cm2/V-s has been observed.

  10. High-Throughput Discovery of Aptamers for Sandwich Assays.

    Science.gov (United States)

    Csordas, Andrew T; Jørgensen, Anna; Wang, Jinpeng; Gruber, Emily; Gong, Qiang; Bagley, Elizabeth R; Nakamoto, Margaret A; Eisenstein, Michael; Soh, H Tom

    2016-11-15

    Sandwich assays are among the most powerful tools in molecular detection. These assays use "pairs" of affinity reagents so that the detection signal is generated only when both reagents bind simultaneously to different sites on the target molecule, enabling highly sensitive and specific measurements in complex samples. Thus, the capability to efficiently screen affinity reagent pairs at a high throughput is critical. In this work, we describe an experimental strategy for screening "aptamer pairs" at a throughput of 10 6 aptamer pairs per hour-which is many orders of magnitude higher than the current state of the art. The key step in our process is the conversion of solution-phase aptamers into "aptamer particles" such that we can directly measure the simultaneous binding of multiple aptamers to a target protein based on fluorescence signals and sort individual particles harboring aptamer pairs via the fluorescence-activated cell-sorter instrument. As proof of principle, we successfully isolated a high-quality DNA aptamer pair for plasminogen activator inhibitor 1 (PAI-1). Within only two rounds of screening, we discovered DNA aptamer pairs with low-nanomolar sensitivity in dilute serum and excellent specificity with minimal off-target binding even to closely related proteins such as PAI-2.

  11. Solution of the phase problem at non-atomic resolution by the phantom derivative method.

    Science.gov (United States)

    Giacovazzo, Carmelo

    2015-09-01

    For a given unknown crystal structure (the target), n random structures, arbitrarily designed without any care for their chemical consistency and usually uncorrelated with the target, are sheltered in the same unit cell as the target structure and submitted to the same space-group symmetry. (These are called ancil structures.) The composite structures, whose electron densities are the sum of the target and of the ancil electron densities, are denoted derivatives. No observed diffraction amplitudes are available for them: in order to emphasize their unreal nature, the term phantom is added. The paper describes the theoretical basis by which the phantom derivative method may be used to phase the target structure. It may be guessed that 100-300 ancil structures may be sufficient for phasing a target structure, so that the phasing technique may be denoted as the multiple phantom derivative method. Ancil phases and amplitudes may be initially combined with observed target magnitudes to estimate amplitudes and phases of the corresponding phantom derivative. From them suitable algorithms allow one to obtain poor target phase estimates, which are often improved by combining the indications arising from each derivative. Probabilistic criteria are described to recognize the most reliable target phase estimates. The method is cyclic: the target phase estimates just obtained are used to improve amplitudes and phases of each derivative, which, in their turn, are employed to provide better target phase estimates. The method is a fully ab initio method, because it needs only the experimental data of the target structure. The term derivative is maintained with reference to SIR-MIR (single isomorphous replacement-multiple isomorphous replacement) techniques, even if its meaning is different: therefore the reader should think of the phantom derivative method more as a new method than as a variant of SIR-MIR techniques. The differences are much greater than the analogies. The paper

  12. Geometric analysis of the solutions of two-phase flows: two-fluid model

    International Nuclear Information System (INIS)

    Kestin, J.; Zeng, D.L.

    1984-01-01

    This report contains a lightly edited draft of a study of the two-fluid model in two-phase flow. The motivation for the study stems from the authors' conviction that the construction of a computer code for any model should be preceded by a geometrical analysis of the pattern of trajectories in the phase space appropriate for the model. Such a study greatly facilitates the understanding of the phenomenon of choking and anticipates the computational difficulties which arise from the existence of singularities. The report contains a derivation of the six conservation equations of the model which includes a consideration of the simplifications imposed on a one-dimensional treatment by the presence of boundary layers at the wall and between the phases. The model is restricted to one-dimensional adiabatic flows of a single substance present in two phases, but thermodynamic equilibrium between the phases is not assumed. The role of closure conditions is defined but no specific closure conditions, or explicit equations of state, are introduced

  13. a Molecular Approach to Electrolyte Solutions: Predicting Phase Behavior and Thermodynamic Properties of Single and Binary-Solvent Systems

    Science.gov (United States)

    Gering, Kevin Leslie

    A molecular formulation based on modern liquid state theory is applied to the properties and phase behavior of electrolyte systems containing volatile species. An electrolyte model based on the exponential modification of the Mean Spherical Approximation (EXP-MSA) is used to describe the cation-cation, cation-anion, and anion-anion distributions of the ionic species. This theory represents an improvement over the nonmodified MSA approach, and goes beyond the usual Debye-Huckel theory and Pitzer correlation for treating concentrated solutions. Electrolyte solutions such as water-salt, ammonia-salt, mixed salts, and mixed -solvent systems are investigated over a wide range of temperatures, pressures, and compositions. The usual salt properties, such as osmotic and mean activity coefficients and other thermodynamic properties (enthalpies), are calculated. The predictions are accurate to saturation limits. In addition, an iterative method is presented that is used to predict vapor-liquid equilibria (VLE) and thermodynamic properties of single-salt multisolvent electrolytes of the form solvent-cosolvent-salt. In this method, a local composition model (LCM) and EXP-MSA theory are combined with traditional phase equilibria relations to estimate the pressures and compositions of a vapor phase in equilibrium with a binary-solvent electrolyte. Also, a pseudo-solvent model is proposed as a means of obtaining a variety of averaged liquid phase electrolyte properties. To predict preferential solvation in mixed solvents, a general framework is developed that is based on predicted solvation numbers of each solvent. Preferential solvation will be shown to influence VLE. Results show that phase equilibria is accurately predicted by the above iterative method. Three mixed-solvent electrolyte systems are investigated: water -ethylene glycol-LiBr, ammonia-water-LiBr, and methanol -water-LiCl. Finally, the above electrolyte model is utilized in predicting design criteria for a single

  14. Tetraphenylimidodiphosphinate as solid phase extractant for preconcentrative separation of thorium from aqueous solution

    International Nuclear Information System (INIS)

    Na Liu; Yanfei Wang; Chuhua He

    2016-01-01

    A simple and reliable method for solid phase extraction of thorium using tetraphenylimidodiphosphinate is presented. The solid phase extraction process was optimized at equilibrium time 3 h, pH = 4.5, initial concentration 30 mg L -1 and extractant dosage 0.01 g with 98.95 % of removal efficiency and 29.68 mg g -1 of adsorption capacity. The interfering ions experiments indicated that it had almost no effect on thorium adsorption. Kinetics data follow the pseudo-first-order model and equilibrium data agreed with the Langmuir isotherm model very well. FT-IR analysis indicated that imino group and phosphoryl acted as the significant roles in the solid phase extraction process. (author)

  15. NMR investigations of temperature-induced phase transition in aqueous polymer solutions

    Czech Academy of Sciences Publication Activity Database

    Spěváček, Jiří

    2011-01-01

    Roč. 305, č. 1 (2011), s. 18-25 ISSN 1022-1360 R&D Projects: GA ČR GA202/09/1281 Institutional research plan: CEZ:AV0Z40500505 Keywords : aqueous polymer solutions * cooperative effects * NMR Subject RIV: CD - Macromolecular Chemistry

  16. Deprotonation of p-Hydroxybenzoic Acid: Does Electrospray Ionization Sample Solution or Gas-Phase Structures?

    Czech Academy of Sciences Publication Activity Database

    Schröder, Detlef; Buděšínský, Miloš; Roithová, J.

    2012-01-01

    Roč. 134, č. 38 (2012), s. 15897-15905 ISSN 0002-7863 Grant - others:European Research Council(XE) AdG HORIZOMS Institutional support: RVO:61388963 Keywords : mobility-mass-spectrometry * 4-hydroxybenzoic acid * air/water interfase * DFT calculations * aqueous-solution * benzoic-acids Subject RIV: CC - Organic Chemistry Impact factor: 10.677, year: 2012

  17. Extension induced phase separation and crystallization in semidilute solutions of ultra high molecular weight polyethylene

    DEFF Research Database (Denmark)

    Wingstrand, Sara Lindeblad; Imperiali, Luna; Stepanyan, Roman

    2018-01-01

    Abstract We investigate the influence of controlled uniaxial extension on various flow induced phenomena in semidilute solutions of ultra high molecular weight polyethylene (UHMwPE). Concentrations range from 9 w% to 29 w% and the choice of solvent is paraffin oil (PO). The start-up extensional b...

  18. Mean-field solution of the Potts glass near the transition temperature to the ordered phase

    Czech Academy of Sciences Publication Activity Database

    Janiš, Václav; Klíč, Antonín

    2011-01-01

    Roč. 84, č. 6 (2011), "064446-1"-"064446-10" ISSN 1098-0121 Institutional research plan: CEZ:AV0Z10100520 Keywords : Potts glass * hierarchic solutions with replicated spins * continuous replica-symmetry breaking Subject RIV: BE - Theoretical Physics Impact factor: 3.691, year: 2011

  19. Dilute solutions and phase behavior of polydisperse A-b-(A-co-B) diblock copolymers

    Czech Academy of Sciences Publication Activity Database

    Gromadzki, Daniel; Lokaj, Jan; Šlouf, Miroslav; Štěpánek, Petr

    2009-01-01

    Roč. 50, č. 11 (2009), s. 2451-2459 ISSN 0032-3861 Institutional research plan: CEZ:AV0Z40500505 Keywords : diblock copolymer * dilute solution properties * microphase separation Subject RIV: CD - Macromolecular Chemistry Impact factor: 3.573, year: 2009

  20. Phase separation in aqueous polymer solutions as studied by NMR methods

    Czech Academy of Sciences Publication Activity Database

    Spěváček, Jiří

    2005-01-01

    Roč. 222, - (2005), s. 1-13 ISSN 1022-1360. [International Conference on Polymer-Solvent Complexes and Intercalates /5./. Lorient, 11.07.2004-13.07.2004] R&D Projects: GA AV ČR(CZ) IAA4050209 Keywords : aqueous polymer solutions * ionized copolymers * NMR Subject RIV: CD - Macromolecular Chemistry Impact factor: 0.913, year: 2005

  1. Analytical closed-form solution of three-phase four-switch PWM rectifier

    Czech Academy of Sciences Publication Activity Database

    Škramlík, Jiří; Valouch, Viktor; Klíma, J.; Pecha, I.

    2010-01-01

    Roč. 55, č. 3 (2010), s. 223-235 ISSN 0001-7043 R&D Projects: GA MPO FT-TA5/123 Institutional research plan: CEZ:AV0Z20570509 Keywords : four-switch PWM rectifier * space vector modulation * closed-form analytical solution Subject RIV: JA - Electronics ; Optoelectronics, Electrical Engineering

  2. Periodic solutions to the Liénard type equations with phase attractive singularities

    Czech Academy of Sciences Publication Activity Database

    Hakl, Robert; Zamora, M.

    -, 6 March (2013), s. 47 ISSN 1687-2770 Institutional support: RVO:67985840 Keywords : Rayleigh-Plesset equation * singular equation * periodic solution Subject RIV: BA - General Mathematics Impact factor: 0.836, year: 2013 http://www.boundaryvalueproblems.com/content/2013/1/47

  3. Hygroscopic and phase separation properties of ammonium sulfate/organic/water ternary solutions

    Science.gov (United States)

    Zawadowicz, M. A.; Proud, S. R.; Seppalainen, S. S.; Cziczo, D. J.

    2015-03-01

    Atmospheric aerosol particles are often partially or completely composed of inorganic salts, such as ammonium sulfate and sodium chloride, and therefore exhibit hygroscopic properties. Many inorganic salts have well-defined deliquescence and efflorescence points at which they take up and lose water, respectively. Deliquescence and efflorescence of simple inorganic salt particles have been investigated by a variety of methods, such as IR spectroscopy, tandem mobility analysis and electrodynamic balance. Field measurements have shown that atmospheric aerosols are not typically pure inorganic salt, instead they often also contain organic species. There is ample evidence from laboratory studies that suggests that mixed particles exist in a phase-separated state, with an aqueous inorganic core and organic shell. Although phase separation has not been measured in situ, there is no reason it would not also take place in the atmosphere. Many recent studies have focused on microscopy techniques that require deposition of the aerosol on a glass slide, possibly changing its surface properties. Here, we investigate the deliquescence and efflorescence points, phase separation and ability to exchange gas-phase components of mixed organic and inorganic aerosol using a flow tube coupled with FTIR spectroscopy. Ammonium sulfate aerosol mixed with organic polyols with different O : C ratios, including 1,4-butanediol, glycerol, 1,2,6-hexanetriol, 1,2-hexanediol, and 1,5-pentanediol have been investigated. Those constituents correspond to materials found in the atmosphere in great abundance, and therefore, particles prepared in this study should mimic atmospheric mixed phase aerosol particles. The results of this study tend to be in agreement with previous microscopy experiments, with several key differences, which possibly reveal a size-dependent effect on phase separation in organic/inorganic aerosol particles.

  4. Influence of processing temperature and precursor composition on phase region of solution processed methylammonium lead iodide perovskite

    Science.gov (United States)

    Mishra, A. K.; Hodges, D.; Misra, R. D. K.

    2017-09-01

    Solution processed organic-inorganic metal halide perovskite and its derivatives are promising in the development of efficient thin film photovoltaic devices. In the context of increasing the efficiency and sustainability of perovskite solar cells (PSC) devices, we have attempted to experimentally develop phase diagram for solution processed methyl ammonium lead iodide (CH3NH3PbI3 (MAPbI3)) perovskite. The phase diagram emphasized the role of processing parameters (precursor composition and crystallization temperature) on the crystallographic functionality and optical band gap of perovskite. The phase dynamics of low dimensional perovskite, which has emerged as a potential candidate for absorber layer in perovskite solar cells (PSC) with higher stability in ambient conditions is also discussed. We observed that crystallization via non-equilibrium annealing introduced lattice strain in perovskite which affected the crystallographic properties of perovskite. A highly crystalline perovskite, with large grain size was obtained by optimizing the crystallization parameters and precursor composition together with nucleation of perovskite crystal and its growth dynamics.

  5. Proposals for the solution of the phase problem in electron microscopy

    NARCIS (Netherlands)

    Toorn, Peter van

    1979-01-01

    In this thesis we discuss the phase problem in electron microscopy, i.e. the determination of the unknown complex wave function in the image plane or in the exit pupil from the measured intensity distributions in both planes. The calculation of the wave function is the first problem to be solved for

  6. Phase stability of a reversible supramolecular polymer solution mixed with nanospheres

    NARCIS (Netherlands)

    Tuinier, R.

    2011-01-01

    Theory is presented for the phase stability of mixtures containing nanospheres and non-adsorbing reversible supramolecular polymers. This was made possible by incorporating the depletion thickness and osmotic pressure of reversible supramolecular polymer chains into generalized free-volume theory,

  7. Local structure and phase transformation in Zr and Ti based bcc solutions

    International Nuclear Information System (INIS)

    Chang, A.L.J.

    1975-01-01

    High resolution direct lattice imaging and dark field electron microscopy were used to examine the omega phase transformation in Zr--Nb alloys. Direct lattice imaging demonstrates the existence of three subvariants within each omega variant. The kinematic intensity sum, which is evaluated based on the combination of certain atomic arrangements, was carried out to include both untransformed beta phase and the omega phase. An ordered sequence of subvariants was found to be responsible for the diffraction effects in high Nb content alloys. However, the existence of such an ordered sequence among omega subvariants could not be checked out because of the small size of the omega regions. Omega domains of different variant do not interweave. Isolated particles with diameters of 3 to 5 A also are present away from the domains. As the Nb content is increased the omega domains decrease in size while the isolated particles (3 to 5 A) are present over the entire range studied, from 8 to 30 wt percent Nb. It is suggested that fluctuations in structure occur between the beta and omega phases. The isolated particles, also changing with time, are believed to be images of single or small groups of displaced atoms. (Diss. Abstr. Int., B)

  8. Proposals for the solution of the phase problem in electron microscopy

    International Nuclear Information System (INIS)

    Toorn, P. van.

    1979-01-01

    This thesis discusses the phase problem in electron microscopy, i.e. the determination of the unknown complex wave function in the image plane or in the exit pupil from the measured intensity distributions in both planes. The calculation of the wave function is the first problem to be solved for the determination of the object structure from electron micrographs. (Auth.)

  9. Variable and space steps solution of a two phase moving boundary ...

    African Journals Online (AJOL)

    Equations of a two phase moving boundary problem in cylindrical coordinates are obtained from the formulation of a transient shrinking core model of whole tree combustion in a one dimensional steady state fixed-bed reactor. An hybrid Variable Grid Method is developed to solve the non linear equations and the results are ...

  10. Directly relating gas-phase cluster measurements to solution-phase hydrolysis, the absolute standard hydrogen electrode potential, and the absolute proton solvation energy.

    Science.gov (United States)

    Donald, William A; Leib, Ryan D; O'Brien, Jeremy T; Williams, Evan R

    2009-06-08

    Solution-phase, half-cell potentials are measured relative to other half-cell potentials, resulting in a thermochemical ladder that is anchored to the standard hydrogen electrode (SHE), which is assigned an arbitrary value of 0 V. A new method for measuring the absolute SHE potential is demonstrated in which gaseous nanodrops containing divalent alkaline-earth or transition-metal ions are reduced by thermally generated electrons. Energies for the reactions 1) M(H(2)O)(24)(2+)(g) + e(-)(g)-->M(H(2)O)(24)(+)(g) and 2) M(H(2)O)(24)(2+)(g) + e(-)(g)-->MOH(H(2)O)(23)(+)(g) + H(g) and the hydrogen atom affinities of MOH(H(2)O)(23)(+)(g) are obtained from the number of water molecules lost through each pathway. From these measurements on clusters containing nine different metal ions and known thermochemical values that include solution hydrolysis energies, an average absolute SHE potential of +4.29 V vs. e(-)(g) (standard deviation of 0.02 V) and a real proton solvation free energy of -265 kcal mol(-1) are obtained. With this method, the absolute SHE potential can be obtained from a one-electron reduction of nanodrops containing divalent ions that are not observed to undergo one-electron reduction in aqueous solution.

  11. Bonding and orientation of 1,4-benzenedimethanethiol on Au(111) prepared from solution and from gas phase

    International Nuclear Information System (INIS)

    Pasquali, L; Terzi, F; Zanardi, C; Seeber, R; Paolicelli, G; Mahne, N; Nannarone, S

    2007-01-01

    The orientation and bonding of 1,4-benzenedimethanethiol molecules on Au(111) is studied by means of x-ray and ultraviolet (UV) photoemission, x-ray absorption and metastable deexcitation spectroscopy. The organic films are prepared both from solution and by exposing the clean substrate to the vapours of the substance in an evacuated environment. This leads to two different growth modes: when self-assembled monolayers (SAMs) are prepared from solution, the molecules tend to form a bilayer film with the molecules standing upright and with the molecular axis forming an angle of about 30 0 with respect to the substrate normal; when growth is carried out from the gas phase, the molecules tend to assume at the earliest stages of exposure a flat-lying configuration, with both sulfur end-groups bonding to Au; at increasing exposure the surface coverage presents a saturation and the chemisorbed molecules tend to assume an upright arrangement

  12. Arsenic in solution, colloidal and particulate phases of East-Hainan estuaries

    Science.gov (United States)

    Balzer, Wolfgang; Boehler, Esther; Tang, Xiaoliang; Ren, Jingling; Zhang, Jing; Wang, Daoru

    2013-04-01

    During two nominal dry seasons (December 2006, March 2009) and two wet seasons (July 2007, July/August 2008) the estuarine distribution and size speciation of arsenic was studied in the Wanquan river and the Wenchang/Wenjiao river estuaries, located in tropical East-Hainan (China). Arsenic in solution and in colloidal fractions was analyzed by anodic stripping voltammetry after oxidative UV digestion thereby including inorganic As(III) and As(V) as well as organic As forms. Particulate As was determined by high-resolution ICP-MS after a microwave assisted total decomposition protocol. Taking the two relatively similar estuaries and the two expeditions for each season together, the average concentrations of total dissolved As (aquaculture ponds and piles of excavated soil. The separation of colloidal fractions revealed that on average 82% of td-As remains in solution (aquaculture ponds, the two estuaries might be considered uncontaminated with respect to As.

  13. Methods for partial differential equations qualitative properties of solutions, phase space analysis, semilinear models

    CERN Document Server

    Ebert, Marcelo R

    2018-01-01

    This book provides an overview of different topics related to the theory of partial differential equations. Selected exercises are included at the end of each chapter to prepare readers for the “research project for beginners” proposed at the end of the book. It is a valuable resource for advanced graduates and undergraduate students who are interested in specializing in this area. The book is organized in five parts: In Part 1 the authors review the basics and the mathematical prerequisites, presenting two of the most fundamental results in the theory of partial differential equations: the Cauchy-Kovalevskaja theorem and Holmgren's uniqueness theorem in its classical and abstract form. It also introduces the method of characteristics in detail and applies this method to the study of Burger's equation. Part 2 focuses on qualitative properties of solutions to basic partial differential equations, explaining the usual properties of solutions to elliptic, parabolic and hyperbolic equations for the archetypes...

  14. Defect and phase stability of solid solutions of Mg2X with an antifluorite structure: An ab initio study

    International Nuclear Information System (INIS)

    Viennois, Romain; Jund, Philippe; Colinet, Catherine; Tédenac, Jean-Claude

    2012-01-01

    First principles calculations are done for Mg 2 X (X=Si, Ge or Sn) antifluorite compounds and their solid solutions in order to investigate their pseudo-binary phase diagram. The formation energies of the end-member compounds agree qualitatively with the experiments. For X=Si and Ge, there is a complete solubility, but we observe a miscibility gap in the pseudo-binary phase diagram Mg 2 Si–Mg 2 Sn. This agrees with the most recent experiments and phase diagram assessments. Calculated electronic properties of Mg 2 Si 1−x Sn x alloys qualitatively agree with experiments and in particular the energy bandgap decreases when Si is substituted by Sn. Supercell calculations are also done in order to determine the most stable defects and the doping induced by these defects in the three end-member compounds. We find that the intrinsic n-doping in pure Mg 2 Si can be attributed to the presence of magnesium atoms in interstitial positions. In Mg 2 Ge and Mg 2 Sn, since other defects are stable, they can be also of p-type. - Graphical abstract: Evidence of a miscibility gap from the plot of the formation energy vs x Si (silicon content) for the solid solutions Mg 2 Si–Mg 2 Sn. Highlights: ► First-principles study of the stability of Mg 2 Si–Mg 2 X alloys (X=Ge or Sn) and their defects. ► Mg 2 Si–Mg 2 Ge alloys form a complete series of solid solutions. ► Miscibility gap is found in Mg 2 Si–Mg 2 Sn alloys. ► Interstitial defects are more stable in Mg 2 Si and induce n-doping.

  15. Temperature-induced phase transition in aqueous solutions of poly(N-isopropylacrylamide)-based block copolymer

    Czech Academy of Sciences Publication Activity Database

    Spěváček, Jiří; Konefal, Rafal; Dybal, Jiří

    2016-01-01

    Roč. 369, č. 1 (2016), s. 92-96 ISSN 1022-1360. [International IUPAC Conference on Polymer-Solvent Complexes and Intercalates /11./ - POLYSOLVAT-11. Kolkata, 27.01.2016-30.01.2016] R&D Projects: GA ČR(CZ) GA15-13853S Institutional support: RVO:61389013 Keywords : aqueous solutions * block copolymers * micelles Subject RIV: CD - Macromolecular Chemistry

  16. Global well-posedness and decay estimates of strong solutions to a two-phase model with magnetic field

    Science.gov (United States)

    Wen, Huanyao; Zhu, Limei

    2018-02-01

    In this paper, we consider the Cauchy problem for a two-phase model with magnetic field in three dimensions. The global existence and uniqueness of strong solution as well as the time decay estimates in H2 (R3) are obtained by introducing a new linearized system with respect to (nγ -n˜γ , n - n ˜ , P - P ˜ , u , H) for constants n ˜ ≥ 0 and P ˜ > 0, and doing some new a priori estimates in Sobolev Spaces to get the uniform upper bound of (n - n ˜ ,nγ -n˜γ) in H2 (R3) norm.

  17. Existence and regularity of solutions of a phase field model for solidification with convection of pure materials in two dimensions

    Directory of Open Access Journals (Sweden)

    Jose Luiz Boldrini

    2003-11-01

    Full Text Available We study the existence and regularity of weak solutions of a phase field type model for pure material solidification in presence of natural convection. We assume that the non-stationary solidification process occurs in a two dimensional bounded domain. The governing equations of the model are the phase field equation coupled with a nonlinear heat equation and a modified Navier-Stokes equation. These equations include buoyancy forces modelled by Boussinesq approximation and a Carman-Koseny term to model the flow in mushy regions. Since these modified Navier-Stokes equations only hold in the non-solid regions, which are not known a priori, we have a free boundary-value problem.

  18. Liquid-phase epitaxy of InGaAsP solid solutions on profiled substrates of InP(100)

    International Nuclear Information System (INIS)

    Dvoryankin, V.F.; Kaevitser, L.R.; Komarov, A.A.; Telegin, A.A.; Khusid, L.B.; Chernushin, M.D.

    1990-01-01

    Peculiarities of selective growth of InGaAsP solid solutions under liquid-phase epitaxy in shallow grooves are considered. InGaAsP crystals grown in grooves oriented along crystallografic [110] and [011] directions are determined to trend to equilibrium form under two-phase epitaxy, while wedge-shaped form of In 0.77 Ga 0.23 As 0.53 P 0.45 and In 0.53 P o.45 and IN 0.59 Ga 0.41 As 0.83 P 0.12 epitaxial layers obtained in grooves is determined by their composition only and does not depend on groove configuration

  19. High-throughput computing in the sciences.

    Science.gov (United States)

    Morgan, Mark; Grimshaw, Andrew

    2009-01-01

    While it is true that the modern computer is many orders of magnitude faster than that of yesteryear; this tremendous growth in CPU clock rates is now over. Unfortunately, however, the growth in demand for computational power has not abated; whereas researchers a decade ago could simply wait for computers to get faster, today the only solution to the growing need for more powerful computational resource lies in the exploitation of parallelism. Software parallelization falls generally into two broad categories--"true parallel" and high-throughput computing. This chapter focuses on the latter of these two types of parallelism. With high-throughput computing, users can run many copies of their software at the same time across many different computers. This technique for achieving parallelism is powerful in its ability to provide high degrees of parallelism, yet simple in its conceptual implementation. This chapter covers various patterns of high-throughput computing usage and the skills and techniques necessary to take full advantage of them. By utilizing numerous examples and sample codes and scripts, we hope to provide the reader not only with a deeper understanding of the principles behind high-throughput computing, but also with a set of tools and references that will prove invaluable as she explores software parallelism with her own software applications and research.

  20. Optical studies of the solution phase reduction and stabilization of indigo tetrasulfonate in polyelectrolyte complexes.

    Science.gov (United States)

    Hoene, Becca; Rivera, Dion

    2017-09-01

    Ultraviolet-visible (UV-vis) and fluorescence spectroscopy have been used to characterize the polyelectrolyte complexes (PECs) formed when potassium indigo tetrasulfonate (ITS) interacts with poly diallydimethylammonium chloride (PDADMAC) through columbic attraction in the presence of the reducing agent sodium bisulfite, NaHSO 3 . The PDADMAC facilitates both the reduction of the ITS and the stabilization of the reduced state of the ITS in an atmospheric oxygen environment. Dilutions of the dye solution show that the PEC is stable to dilutions of at least 1 to 1000. UV-vis studies indicate that the reduced ITS (ITS red ) forms what is likely a J-aggregate in the presence of PDADMAC with an absorbance band red shifted from the normal absorbance band of reduced ITS by roughly 130 nm, 390 nm to 520 nm. Excitation of the PEC solution at either 390 nm or 520 nm produces an emission spectrum of the aggregated complex with an emission maximum near 534 nm. Monomer emission at 480 nm of ITS red represents only 3.0 ± 0.5% of the emission signal of the aggregated complex. Kinetic studies using fluorescence spectroscopy over a temperature range of 30 to 70 °C and dilutions of dye solutions ranging from 1:10 to 1:1000 yield data for the oxidation of ITS red that is best fit by a first order rate constant. Kinetic data displays two distinctive regimes, a short time rate and a long time rate. These two distinct kinetic regimes are likely due to the reduced ITS interacting with an outer PEC environment and an inner PEC environment. First order rate constants could be used to estimate Δ ‡ H and Δ ‡ S of the oxidation reaction. Fluorescence data was used to calculate the partitioning of reduced ITS molecules between the outer and inner PEC environments. Partitioning from the inner to outer PEC environment was found to be entropically driven. Addition of NaCl to the diluted dye solutions could alter the kinetics of the oxidation but the significance of the effect depended on

  1. Optical studies of the solution phase reduction and stabilization of indigo tetrasulfonate in polyelectrolyte complexes

    Directory of Open Access Journals (Sweden)

    Becca Hoene

    2017-09-01

    Full Text Available Ultraviolet-visible (UV-vis and fluorescence spectroscopy have been used to characterize the polyelectrolyte complexes (PECs formed when potassium indigo tetrasulfonate (ITS interacts with poly diallydimethylammonium chloride (PDADMAC through columbic attraction in the presence of the reducing agent sodium bisulfite, NaHSO3. The PDADMAC facilitates both the reduction of the ITS and the stabilization of the reduced state of the ITS in an atmospheric oxygen environment. Dilutions of the dye solution show that the PEC is stable to dilutions of at least 1 to 1000. UV–vis studies indicate that the reduced ITS (ITSred forms what is likely a J-aggregate in the presence of PDADMAC with an absorbance band red shifted from the normal absorbance band of reduced ITS by roughly 130 nm, 390 nm to 520 nm. Excitation of the PEC solution at either 390 nm or 520 nm produces an emission spectrum of the aggregated complex with an emission maximum near 534 nm. Monomer emission at 480 nm of ITSred represents only 3.0 ± 0.5% of the emission signal of the aggregated complex. Kinetic studies using fluorescence spectroscopy over a temperature range of 30 to 70 °C and dilutions of dye solutions ranging from 1:10 to 1:1000 yield data for the oxidation of ITSred that is best fit by a first order rate constant. Kinetic data displays two distinctive regimes, a short time rate and a long time rate. These two distinct kinetic regimes are likely due to the reduced ITS interacting with an outer PEC environment and an inner PEC environment. First order rate constants could be used to estimate Δ‡H and Δ‡S of the oxidation reaction. Fluorescence data was used to calculate the partitioning of reduced ITS molecules between the outer and inner PEC environments. Partitioning from the inner to outer PEC environment was found to be entropically driven. Addition of NaCl to the diluted dye solutions could alter the kinetics of the oxidation but the significance of the effect

  2. TCP Throughput Profiles Using Measurements over Dedicated Connections

    Energy Technology Data Exchange (ETDEWEB)

    Rao, Nageswara S. [ORNL; Liu, Qiang [ORNL; Sen, Satyabrata [ORNL; Towsley, Don [University of Massachusetts, Amherst; Vardoyan, Gayane [University of Massachusetts, Amherst; Kettimuthu, R. [Argonne National Laboratory (ANL); Foster, Ian [University of Chicago

    2017-06-01

    Wide-area data transfers in high-performance computing infrastructures are increasingly being carried over dynamically provisioned dedicated network connections that provide high capacities with no competing traffic. We present extensive TCP throughput measurements and time traces over a suite of physical and emulated 10 Gbps connections with 0-366 ms round-trip times (RTTs). Contrary to the general expectation, they show significant statistical and temporal variations, in addition to the overall dependencies on the congestion control mechanism, buffer size, and the number of parallel streams. We analyze several throughput profiles that have highly desirable concave regions wherein the throughput decreases slowly with RTTs, in stark contrast to the convex profiles predicted by various TCP analytical models. We present a generic throughput model that abstracts the ramp-up and sustainment phases of TCP flows, which provides insights into qualitative trends observed in measurements across TCP variants: (i) slow-start followed by well-sustained throughput leads to concave regions; (ii) large buffers and multiple parallel streams expand the concave regions in addition to improving the throughput; and (iii) stable throughput dynamics, indicated by a smoother Poincare map and smaller Lyapunov exponents, lead to wider concave regions. These measurements and analytical results together enable us to select a TCP variant and its parameters for a given connection to achieve high throughput with statistical guarantees.

  3. Finite difference solution for a generalized Reynolds equation with homogeneous two-phase flow

    Science.gov (United States)

    Braun, M. J.; Wheeler, R. L., III; Hendricks, R. C.; Mullen, R. L.

    An attempt is made to relate elements of two-phase flow and kinetic theory to the modified generalized Reynolds equation and to the energy equation, in order to arrive at a unified model simulating the pressure and flows in journal bearings, hydrostatic journal bearings, or squeeze film dampers when a two-phase situation occurs due to sudden fluid depressurization and heat generation. The numerical examples presented furnish a test of the algorithm for constant properties, and give insight into the effect of the shaft fluid heat transfer coefficient on the temperature profiles. The different level of pressures achievable for a given angular velocity depends on whether the bearing is thermal or nonisothermal; upwind differencing is noted to be essential for the derivation of a realistic profile.

  4. A Three-phase Unsymmetrical Distribution Power Flow Solution Based on Symmetrical Component Theory

    Directory of Open Access Journals (Sweden)

    Hongwei Li

    2017-12-01

    Full Text Available Aiming at the three-phase unsymmetrical distribution network, this paper proposed a threesequence components decoupled power flow method based on the node-branch incidence matrix. The three-sequence decoupled models were established based on symmetrical component theory by utilizing the weakly coupling feature of three-phase unsymmetrical distribution networks. The algorithm simplifies the complexity of the distribution network and reduces the dimensions of the matrix, so the calculation process is relatively simple. Moreover, a new approach deal with the PV nodes was developed based on the assumption that the positive-sequence voltage magnitude of PV node is sustained at a given fixed value. The formula to calculate the reactive power increment for each PV node was derived based on Thevenin equivalent circuit theory. The test results show that the proposed method and PV nodes processing approach have better convergence and faster calculating speed.

  5. Simultaneous Extraction, Enrichment and Removal of Dyes from Aqueous Solutions Using a Magnetic Aqueous Micellar Two-Phase System

    Directory of Open Access Journals (Sweden)

    Shuanggen Wu

    2017-12-01

    Full Text Available The magnetic aqueous micellar two-phase system (MAMTPS has the advantages combined of magnetic solid phase extraction (MSPE and aqueous micellar two-phase system (AMTPS. Thus, MAMTPS based on Fe3O4 magnetic nanoparticles (MNPs and a nonionic surfactant Triton X-114 (TX-114 was developed for the extraction, enrichment and removal of three dyes (Congo red, methyl blue, and methyl violet from aqueous solutions in this study. The MNPs Fe3O4@NH2 was screened as the optimal MNPs benefiting the extraction. Then, the influencing factors of MNPs amount, TX-114 concentration, vibration time, and extraction temperature were investigated in detail. The results showed that the extraction efficiencies of three dyes almost reached 100% using MAMTPS under the optimal conditions; MAMTPS had higher extraction ability than the individual MSPE or AMTPS. Thus, MAMTPS had the advantages of simple operation, high extraction ability, easy recycling of MNPs, and short phase-separation time, which showspotential for use in the extraction and analysis of contaminants from water samples.

  6. Convergence of solutions of a non-local phase-field system

    Czech Academy of Sciences Publication Activity Database

    Londen, S.-O.; Petzeltová, Hana

    2011-01-01

    Roč. 4, č. 3 (2011), s. 653-670 ISSN 1937-1632 R&D Projects: GA AV ČR(CZ) IAA100190606 Institutional research plan: CEZ:AV0Z10190503 Keywords : non-local phase-field systems * separation property * convergence to equilibria Subject RIV: BA - General Mathematics http://www.aimsciences.org/journals/displayArticles.jsp?paperID=5698

  7. Laser-induced chemical liquid phase deposition of copper from aqueous solutions without reducing agents

    International Nuclear Information System (INIS)

    Kochemirovsky, V A; Tumkin, I I; Logunov, L S; Safonov, S V; Menchikov, Leonid G

    2012-01-01

    Laser-induced chemical liquid phase deposition of copper without a traditional reducing agent has been used for the first time to obtain conductive patterns on a dielectric surface having a reducing ability. It is shown that phenol-formaldehyde binder of the dielectric (glass fibre) can successfully play the role of a reducing agent in this process. The resulting copper sediments have low electrical resistance and good topology. (interaction of laser radiation with matter. laser plasmas)

  8. Particle and solution phase depth distributions of transuranics and 55Fe in the North Pacific

    International Nuclear Information System (INIS)

    Livingston, H.D.; Mann, D.R.; Casso, S.A.; Schneider, D.L.; Surprenant, L.D.; Bowen, V.T.

    1987-01-01

    In situ large volume filtration and chemisorption techniques were used to collect samples from the North Pacific for radiochemical analyses of fallout transuranics and 55 Fe in filterable and filtered phases. The data cover several locations for surface collections and a detailed depth profile north of Hawaii at 30 0 N. The observed partition of these nuclides between suspended particulate and filtered phases is directly linked to the rates at which they are moved downward through the water column in association with sinking particles. Particulate phases in open ocean surface waters contain higher Pu than subsurface particulates. 241 Am was found to exhibit much stronger particle association in accord with its known greater particle reactivity. In the high Pu deep water layer, particle associated Pu dropped to close to 1% of total Pu concentration. Together with a correlated increase in the proportion of oxidized Pu in this layer close to the sediment-water interface, this is clear evidence of remobilization of Pu from particles at, or near to, the interface. 55 Fe distributions on filtered particulates indicate a much deeper depth distribution relative to the transuranics. This may reflect both a higher particle association reactivity in respect to scavenging and a longer exposure history to scavenging. (author)

  9. Phase-locked solutions and their stability in the presence of ...

    Indian Academy of Sciences (India)

    (k = 0) and the rest correspond to travelling waves (k = 0), with wave speed equal to. (k)/k. It turns out that in general only a few of the solutions φ ,k can be stable. The linear stability is determined by the variational equation. ∂. ∂t u(x, t) = −. ∫ 1. −1. G(z) cos(πkz + α)[u(x, t) − u(x − z, t)]dz, where u(x, t) = φ(x, t) − φ ,k(x, t).

  10. Solvation and phase processes in organic solutions of europium di-2-ethylhexylphosphate

    International Nuclear Information System (INIS)

    Trifonov, Yu.I.; Legin, E.K.; Suglobov, D.N.

    1991-01-01

    When studying stratification in system EuA 3 -CCl 4 -n-C 8 H 17 OH with the use of additional spectroscopic (IR, luminescence) and polarization data, as well as measurement of viscosity, solvation and supermolecular processes in the solutions were characterized. It is shown that molecules of (EuA 3 ) n , being rigidly chained linear polymers, form lyotropic liquid crystals. The mechanism of LnA 3 dissolution in octane-octanol-ammonia mixture and pronouncement in the process of individuality of metal ions included in the polymer composition are considered

  11. Solid-phase electrochemical reduction of graphene oxide films in alkaline solution.

    Science.gov (United States)

    Basirun, Wan J; Sookhakian, Mehran; Baradaran, Saeid; Mahmoudian, Mohammad R; Ebadi, Mehdi

    2013-09-24

    Graphene oxide (GO) film was evaporated onto graphite and used as an electrode to produce electrochemically reduced graphene oxide (ERGO) films by electrochemical reduction in 6 M KOH solution through voltammetric cycling. Fourier transformed infrared and Raman spectroscopy confirmed the presence of ERGO. Electrochemical impedance spectroscopy characterization of ERGO and GO films in ferrocyanide/ferricyanide redox couple with 0.1 M KCl supporting electrolyte gave results that are in accordance with previous reports. Based on the EIS results, ERGO shows higher capacitance and lower charge transfer resistance compared to GO.

  12. CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES: Molecular Dynamics Study of Stability of Solid Solutions and Amorphous Phase in the Cu-Al System

    Science.gov (United States)

    Yang, Bin; Lai, Wen-Sheng

    2009-06-01

    The relative stability of fcc and bcc solid solutions and amorphous phase with different compositions in the Cu-Al system is studied by molecular dynamics simulations with n-body potentials. For Cu1-xAlx alloys, the calculations show that the fcc solid solution has the lowest energies in the composition region with x 0.72, while the bee solid solution has the lowest energies in the central composition range, in agreement with the ball-milling experiments that a single bcc solid solution with 0.30 < x < 0.70 is obtained. The evolution of structures in solid solutions and amorphous phase is studied by the coordination number (CN) and bond-length analysis so as to unveil the underlying physics. It is found that the energy sequence among three phases is determined by the competition in energy change originating from the bond length and CNs (or the number of bonds).

  13. Phase equilibria in sugar solutions using the A-UNIFAC model

    OpenAIRE

    Ferreira, Olga; Brignole, Esteban A.; Macedo, Maria E.

    2003-01-01

    http://apps.isiknowledge.com/full_record.do?product=UA&search_mode=GeneralSearch&qid=2&SID=V21Di6PajaHLPoM3@AJ&page=1&doc=1&colname=WOS In this work, a modified UNIFAC model that explicitly takes into account association effects is used to describe the thermodynamic properties of phase equilibria of mixtures containing common sugars, alcohols, and water. Three main groups were defined to represent the sugars family: the sugar ring (pyranose and furanose), the osidic bond (-O-), and the ...

  14. High Performance Building Façade Solutions-Phase II:

    OpenAIRE

    Lee, Eleanor S.; Coffey, Brian; Fernandes, Luis; Hoffman, Sabine; McNeil, Andrew; Thanachareonkit, Anothai; Ward, Gregory

    2014-01-01

    The High Performance Building Façade Solutions–Phase II project was initiated through the California Energy Commission’s Public Interest Energy Research (PIER) program in July 2010 to support industry’s development and deployment of both incremental and breakthrough façade technologies in partnership with the U.S. Department of Energy (DOE). The objective of this three-year project was to develop, or support the development and deployment of, promising near-term and emerging zero net energy b...

  15. Role of Chain Microstructure and Branching on Solution and Thin Film Phase Behavior

    Science.gov (United States)

    2015-11-30

    SECURITY CLASSIFICATION OF: This study has focused on elucidating links between topological design of block copolymers and chain stiffness, their...Thin Film Phase Behavior Report Title This study has focused on elucidating links between topological design of block copolymers and chain stiffness... Chain  Microstructure on Organization of Flexible/Semiflexible  Block  Copolymers  The choice of 1,3‐cyclohexadiene as the tailorable monomer was motivated

  16. Fabrication of platinum nanoparticles in aqueous solution and solid phase using amphiphilic PB-b-PEO copolymer nanoreactors

    International Nuclear Information System (INIS)

    Hoda, Numan; Budama, Leyla; Çakır, Burçin Acar; Topel, Önder; Ozisik, Rahmi

    2013-01-01

    Graphical abstract: TEM image of Pt nanoparticles produced by reducing by NaBH 4 within PB-b-PEO micelles in aqueous media (scale bar 1 nm). - Highlights: • Pt nanoparticles were synthesized within amphiphilic diblock copolymer micelles. • The effects of reducing agents and precursor dose on Pt np size were investigated. • The effect on fabrication of Pt np by reducing in aqueous and solid phases was compared. • The size of nanoparticles was about 1.4 nm for all doses and reducing agents types. - Abstract: Fabrication of Pt nanoparticles using an amphiphilic copolymer template in aqueous solution was achieved via polybutadiene-block-polyethyleneoxide copolymer micelles, which acted as nanoreactors. In addition, Pt nanoparticles were synthesized using hydrogen gas as the reducing agent in solid state for the first time to compare against solution synthesis. The influences of loaded precursor salt amount to micelles and the type of reducing agent on the size of nanoparticles were investigated through transmission electron microscopy. It was found that increasing the ratio of precursor salt to copolymer and using different type of reducing agent, even in solid phase reduction, did not affect the nanoparticle size. The average size of Pt nanoparticles was estimated to be 1.4 ± 0.1 nm. The reason for getting same sized nanoparticles was discussed in the light of nucleation, growth process, stabilization and diffusion of nanoparticles within micelles

  17. Fabrication of platinum nanoparticles in aqueous solution and solid phase using amphiphilic PB-b-PEO copolymer nanoreactors

    Energy Technology Data Exchange (ETDEWEB)

    Hoda, Numan, E-mail: nhoda@akdeniz.edu.tr [Department of Chemistry, Faculty of Sciences, Akdeniz University, 07058 Antalya (Turkey); Budama, Leyla; Çakır, Burçin Acar; Topel, Önder [Department of Chemistry, Faculty of Sciences, Akdeniz University, 07058 Antalya (Turkey); Ozisik, Rahmi [Department of Materials Science and Engineering and Renssleaer Nanotechnology Center, Rensselaer Polytechnic Institute, Troy, NY 12180 (United States)

    2013-09-01

    Graphical abstract: TEM image of Pt nanoparticles produced by reducing by NaBH{sub 4} within PB-b-PEO micelles in aqueous media (scale bar 1 nm). - Highlights: • Pt nanoparticles were synthesized within amphiphilic diblock copolymer micelles. • The effects of reducing agents and precursor dose on Pt np size were investigated. • The effect on fabrication of Pt np by reducing in aqueous and solid phases was compared. • The size of nanoparticles was about 1.4 nm for all doses and reducing agents types. - Abstract: Fabrication of Pt nanoparticles using an amphiphilic copolymer template in aqueous solution was achieved via polybutadiene-block-polyethyleneoxide copolymer micelles, which acted as nanoreactors. In addition, Pt nanoparticles were synthesized using hydrogen gas as the reducing agent in solid state for the first time to compare against solution synthesis. The influences of loaded precursor salt amount to micelles and the type of reducing agent on the size of nanoparticles were investigated through transmission electron microscopy. It was found that increasing the ratio of precursor salt to copolymer and using different type of reducing agent, even in solid phase reduction, did not affect the nanoparticle size. The average size of Pt nanoparticles was estimated to be 1.4 ± 0.1 nm. The reason for getting same sized nanoparticles was discussed in the light of nucleation, growth process, stabilization and diffusion of nanoparticles within micelles.

  18. Molecular dynamics simulations on aqueous two-phase systems - Single PEG-molecules in solution

    Directory of Open Access Journals (Sweden)

    Oelmeier Stefan A

    2012-08-01

    Full Text Available Abstract Background Molecular Dynamics (MD simulations are a promising tool to generate molecular understanding of processes related to the purification of proteins. Polyethylene glycols (PEG of various length are commonly used in the production and purification of proteins. The molecular mechanisms behind PEG driven precipitation, aqueous two-phase formation or the effects of PEGylation are however still poorly understood. Results In this paper, we ran MD simulations of single PEG molecules of variable length in explicitly simulated water. The resulting structures are in good agreement with experimentally determined 3D structures of PEG. The increase in surface hydrophobicity of PEG of longer chain length could be explained on an atomic scale. PEG-water interactions as well as aqueous two-phase formation in the presence of PO4 were found to be correlated to PEG surface hydrophobicity. Conclusions We were able to show that the taken MD simulation approach is capable of generating both structural data as well as molecule descriptors in agreement with experimental data. Thus, we are confident of having a good in silico representation of PEG.

  19. Reversible flocculation of silica across the phase boundary of poly(vinyl caprolactam) in aqueous solution.

    Science.gov (United States)

    Qiu, Q; Pethica, B A; Somasundaran, P

    2005-12-20

    The colloid stability of silica dispersions in water in the presence of poly(vinyl caprolactam) (PVCAP) has been studied below and above the lower consolute temperature (LCT) of its solutions. The dispersion sediments slowly without PVCAP in the temperature range studied (26-40 degrees C) or with PVCAP below the LCT ( approximately 30 degrees C). In contrast, with PVCAP above the LCT, rapid flocculation occurs at acid pH, with re-dispersal on cooling. Reversible flocculation is also obtained above the LCT by cycling the pH from alkaline to acid and back. The flocculation observed above the LCT may also be regarded as heterocoagulation between the silica particles and the aggregates of the polymer.

  20. Solid phase extraction of uranium and thorium on octadecyl bonded silica modified with Cyanex 302 from aqueous solutions

    International Nuclear Information System (INIS)

    Nilchi, A.; Shariati Dehaghan, T.; Rasouli Garmarodi, S.

    2013-01-01

    A simple and reliable method for rapid extraction and determination of uranium and thorium using octadecyl-bonded silica modified with Cyanex 302 is presented. Extraction efficiency and the influence of various parameters such as aqueous phase pH, flow rate of sample solution and amount of extractant has been investigated. The study showed that the extraction of uranium and thorium increase with increasing pH value and was found to be quantitative at pH 6; and the retention of ions was not affected significantly by the flow rate of sample solution. The extraction percent were found to be 89.55 and 86.27 % for uranium and thorium, respectively. The maximal capacity of the cartridges modified by 30 mg of Cyanex 302 was found to be 20 mg of uranium and thorium. The method was successfully applied to the extraction and determination of uranium and thorium in aqueous solutions. The percentage recovery of uranium and thorium in a number of natural as well as seawater samples of Iran were also investigated and found to be in the range of 85-95%. (author)

  1. Effects of gamma radiation on phase behaviour and critical micelle concentration of Triton X-100 aqueous solutions

    International Nuclear Information System (INIS)

    Valdes Diaz, G.; Rodriguez-Calvo, S.; Perez-Gramatges, A.; Rapado-Paneque, M.; Fernandez-Lima, F. A.; Ponciano, C. R.; Silveira, E. F. . E-mail. apgram@instec.cu

    2007-01-01

    Ionising radiation used for sterilisation can have an effect on the physico-chemical properties of pharmaceutically relevant excipient systems, affecting therefore the stability of the formulation. The effect of gamma irradiation on the phase behaviour (cloud point - CP) and critical micelle concentration (CMC) of aqueous solutions of Triton X-100, used as a model nonionic surfactant, is investigated in this paper. Micellar solutions irradiated with ?-rays in a dose range between 0 and 70 kGy, including the sterilisation range of pharmaceutical preparations, were analysed using mass spectrometry. Results show a slight shift in molecular mass distribution of ethoxylated surfactant, which indicates degradation of polyethoxylated chains by water radical attacks. This fact, combined with the formation of cross-linked species, is considered to be responsible for the decrease observed in CP and CMC values of micellar solutions at all absorbed doses. There is no spectroscopic evidence of radiation damage to aromatic ring or hydrocarbon tail of surfactant. Models based on Flory-Huggins theory were employed to estimate CP from changes in mass distribution and to obtain cross-linking fractions. (Author)

  2. Magnetic and structural phase diagram of the solid solution LaCoxMn1-xO3

    Science.gov (United States)

    Bull, C. L.; Playford, H. Y.; Knight, K. S.; Stenning, G. B. G.; Tucker, M. G.

    2016-07-01

    We present a structural and magnetic phase diagram of the solid solution LaCoxMn1-xO3 . We show by neutron diffraction that the monoclinic structure previously observed for the elpasolite form La2CoMnO6 (LaCo0.5Mn0.5O3 ) is also observed for another member of the solid solution x =0.35 . We also present the transition temperatures for the orthorhombic/monoclinic structures of the series to the rhombohedral structure and determine the expected transition temperatures from rhombohedral to cubic symmetry. We present the magnetic structures as determined by neutron diffraction for materials with lower cobalt content and provide evidence, including ac and dc susceptibility measurements, for the possible glassy nature of the magnetism in the cobalt-rich materials in the series. Based on high-resolution neutron diffraction, we also suggest that there is a limit to the LaCoxMn1-xO3 solid solution at x =0.85 . Finally we present a possible, previously unreported, low-temperature monoclinic structure for the sample LaCo0.75Mn0.25O3 .

  3. Exact Solution for Non-Self-Similar Wave-Interaction Problem during Two-Phase Four-Component Flow in Porous Media

    NARCIS (Netherlands)

    Borazjani, S.; Bedrikovetsky, P.; Farajzadeh, R.

    2014-01-01

    Analytical solutions for one-dimensional two-phase multicomponent flows in porous media describe processes of enhanced oil recovery, environmental flows of waste disposal, and contaminant propagation in subterranean reservoirs and water management in aquifers. We derive the exact solution for 3x3

  4. Investigating Solutions to Wind Washing Issues in Two-Story Florida Homes, Phase 2

    Energy Technology Data Exchange (ETDEWEB)

    Withers, C. [Building America Partnership for Improved Residential Construction, Cocoa, FL (United States); Kono, J. [Building America Partnership for Improved Residential Construction, Cocoa, FL (United States)

    2015-04-01

    This report provides results from a second-phase research study of a phenomenon generally referred to as wind washing. Wind washing is the movement of unconditioned air around or through building thermal barriers in such a way as to diminish or nullify the intended thermal performance. In some cases, thermal and air barriers are installed very poorly or not at all, and air can readily move from unconditioned attic spaces into quasi-conditioned interstitial spaces. This study focused on the impact of poorly sealed and insulated floor cavities adjacent to attic spaces in Florida homes. In these cases, unconditioned attic air can be transferred into floor cavities through pathways driven by natural factors such as wind, or by thermal differences between the floor cavity and the attic. Air can also be driven into a floor cavity through mechanical forces imposed by return duct leakage in the floor cavity.

  5. Operational Challenges and Solutions with Implementation of an Adaptive Seamless Phase 2/3 Study

    Science.gov (United States)

    Spencer, Kimberly; Colvin, Kelly; Braunecker, Brad; Brackman, Marcia; Ripley, Joyce; Hines, Paul; Skrivanek, Zachary; Gaydos, Brenda; Geiger, Mary Jane

    2012-01-01

    A wide variety of operational issues were encountered with the planning and implementation of an adaptive, dose-finding, seamless phase 2/3 trial for a diabetes therapeutic. Compared with a conventional design, significant upfront planning was required, as well as earlier, more integrated cross-functional coordination. The existing infrastructure necessitated greater flexibility to meet the needs of the adaptive design. Rapid data acquisition, analysis, and reporting were essential to support the successful implementation of the adaptive algorithm. Drug supply for nine treatment arms had to be carefully managed across many sites worldwide. Details regarding these key operational challenges and others will be discussed along with resolutions taken to enable successful implementation of this adaptive, seamless trial. PMID:23294774

  6. Operational challenges and solutions with implementation of an adaptive seamless phase 2/3 study.

    Science.gov (United States)

    Spencer, Kimberly; Colvin, Kelly; Braunecker, Brad; Brackman, Marcia; Ripley, Joyce; Hines, Paul; Skrivanek, Zachary; Gaydos, Brenda; Geiger, Mary Jane

    2012-11-01

    A wide variety of operational issues were encountered with the planning and implementation of an adaptive, dose-finding, seamless phase 2/3 trial for a diabetes therapeutic. Compared with a conventional design, significant upfront planning was required, as well as earlier, more integrated cross-functional coordination. The existing infrastructure necessitated greater flexibility to meet the needs of the adaptive design. Rapid data acquisition, analysis, and reporting were essential to support the successful implementation of the adaptive algorithm. Drug supply for nine treatment arms had to be carefully managed across many sites worldwide. Details regarding these key operational challenges and others will be discussed along with resolutions taken to enable successful implementation of this adaptive, seamless trial. © 2012 Diabetes Technology Society.

  7. Microgravity influence on the instability of phase separation in protein solution

    Science.gov (United States)

    Pan, Weichun; Zhang, Rui; Tsukamoto, Katsuo; Li, Ang

    2015-09-01

    The influence of cooling and heating rates on the spinodal temperature of lysozyme liquid-liquid phase separation was assessed under microgravity and normal gravity. During both heating and cooling, the mean spinodal temperature was independent of gravity conditions and the rate of temperature change. However, during the cooling process, the spinodal temperature was always lower under microgravity than under normal gravity, whereas the opposite effect was observed under heating. We attribute this phenomenon to the hydrodynamic effect. Under normal gravity, mass transfer occurs by universal convection, but under microgravity it can occur only by diffusion. Because of the relatively small diffusivity of lysozyme molecules, the size evolution of the dense liquid domain was slower under microgravity than under normal gravity.

  8. Iterative solution of a nonlinear system arising in phase change problems

    International Nuclear Information System (INIS)

    Williams, M.A.

    1987-01-01

    We consider several iterative methods for solving the nonlinear system arising from an enthalpy formulation of a phase change problem. We present the formulation of the problem. Implicit discretization of the governing equations results in a mildly nonlinear system at each time step. We discuss solving this system using Jacobi, Gauss-Seidel, and SOR iterations and a new modified preconditioned conjugate gradient (MPCG) algorithm. The new MPCG algorithm and its properties are discussed in detail. Numerical results are presented comparing the performance of the SOR algorithm and the MPCG algorithm with 1-step SSOR preconditioning. The MPCG algorithm exhibits a superlinear rate of convergence. The SOR algorithm exhibits a linear rate of convergence. Thus, the MPCG algorithm requires fewer iterations to converge than the SOR algorithm. However in most cases, the SOR algorithm requires less total computation time than the MPCG algorithm. Hence, the SOR algorithm appears to be more appropriate for the class of problems considered. 27 refs., 11 figs

  9. Discovery of a thermally persistent h.c.p. solid-solution phase in the Ni-W system

    International Nuclear Information System (INIS)

    Kurz, S. J. B.; Leineweber, A.; Maisel, S. B.; Höfler, M.; Müller, S.; Mittemeijer, E. J.

    2014-01-01

    Although the accepted Ni-W phase diagram does not reveal the existence of h.c.p.-based phases, h.c.p.-like stacking sequences were observed in magnetron-co-sputtered Ni-W thin films at W contents of 20 to 25 at. %, by using transmission electron microscopy and X-ray diffraction. The occurrence of this h.c.p.-like solid-solution phase could be rationalized by first-principles calculations, showing that the vicinity of the system's ground-state line is populated with metastable h.c.p.-based superstructures in the intermediate concentration range from 20 to 50 at. % W. The h.c.p.-like stacking in Ni-W films was observed to be thermally persistent, up to temperatures as high as at least 850 K, as evidenced by extensive X-ray diffraction analyses on specimens before and after annealing treatments. The tendency of Ni-W for excessive planar faulting is discussed in the light of these new findings

  10. Temperature-induced phase separation and hydration in poly(N-vinylcaprolactam) aqueous solutions: a study by NMR and IR spectroscopy, SAXS, and quantum-chemical calculations

    Czech Academy of Sciences Publication Activity Database

    Spěváček, Jiří; Dybal, Jiří; Starovoytova, Larisa; Zhigunov, Alexander; Sedláková, Zdeňka

    2012-01-01

    Roč. 8, č. 22 (2012), s. 6110-6119 ISSN 1744-683X R&D Projects: GA ČR GA202/09/1281 Institutional research plan: CEZ:AV0Z40500505 Institutional support: RVO:61389013 Keywords : phase separation * coil-globule phase transition * aqueous solution Subject RIV: CD - Macromolecular Chemistry Impact factor: 3.909, year: 2012

  11. Super-absorbency and phase transition of gels in physiological salt solutions

    Science.gov (United States)

    Zhang, Yong-Qing; Tanaka, Toyoichi; Shibayama, Mitsuhiro

    1992-11-01

    IONIC gels with the ability to absorb many times their dry weight of water have found widespread use as absorbents in medical, chemical and agricultural applications1. The dramatic swelling power of these super-absorbent gels results from both the electrostatic repulsion between the charges on the polymer chains, and the osmotic pressure of the counter-ions2. In salt solutions such as saline, urine or blood, however, excess Na+ and Cl- ions screen the polymer charges and eliminate the osmotic imbalance, effectively changing the properties of the material to that of a non-ionic gel3: this greatly diminishes the swelling power, and hence the utility of these materials under physiological conditions. Here we report the development of a system combining a non-ionic gel with ionized surfactants, which shows super-absorbent behaviour even in the presence of salt. In water, the hydrophobic gel facilitates the formation of spherical surfactant micelles, which mimic the charged sites of an ionic gel. As the salt concentration is increased, the micelles become rod-like, maintaining the electrostatic repulsion along the polymer chains and thereby preserving the swelling power of the gel.

  12. High-throughput development of amphiphile self-assembly materials: fast-tracking synthesis, characterization, formulation, application, and understanding.

    Science.gov (United States)

    Mulet, Xavier; Conn, Charlotte E; Fong, Celesta; Kennedy, Danielle F; Moghaddam, Minoo J; Drummond, Calum J

    2013-07-16

    Amphiphile self-assembly materials, which contain both a hydrophilic and a hydrophobic domain, have great potential in high-throughput and combinatorial approaches to discovery and development. However, the materials chemistry community has not embraced these ideas to anywhere near the extent that the medicinal chemistry community has. While this situation is beginning to change, extracting the full potential of high-throughput approaches in the development of self-assembling materials will require further development in the synthesis, characterization, formulation, and application domains. One of the key factors that make small molecule amphiphiles prospective building blocks for next generation multifunctional materials is their ability to self-assemble into complex nanostructures through low-energy transformations. Scientists can potentially tune, control, and functionalize these structures, but only after establishing their inherent properties. Because both robotic materials handling and customized rapid characterization equipment are increasingly available, high-throughput solutions are now attainable. These address traditional development bottlenecks associated with self-assembling amphiphile materials, such as their structural characterization and the assessment of end-use functional performance. A high-throughput methodology can help streamline materials development workflows, in accord with existing high-throughput discovery pipelines such as those used by the pharmaceutical industry in drug discovery. Chemists have identified several areas that are amenable to a high-throughput approach for amphiphile self-assembly materials development. These allow an exploration of not only a large potential chemical, compositional, and structural space, but also material properties, formulation, and application variables. These areas of development include materials synthesis and preparation, formulation, characterization, and screening performance for the desired end

  13. Investigating Solutions to Wind Washing Issues in Two-Story Florida Homes, Phase 2

    Energy Technology Data Exchange (ETDEWEB)

    Withers, Charles R. [Florida Solar Energy Center, Cocoa, FL (United States); Kono, Jamie [Florida Solar Energy Center, Cocoa, FL (United States)

    2015-04-13

    With U.S. Department of Energy goals of reducing existing home energy use by 30% and new home energy use by 50%, it is imperative to focus on several energy efficiency measures, including the quality of air and thermal barriers. This report provides results from a second-phase research study of a phenomenon generally referred to as wind washing. Wind washing is the movement of unconditioned air around or through building thermal barriers in such a way as to diminish or nullify the intended thermal performance. In some cases, thermal and air barriers are installed very poorly or not at all, and air can readily move from unconditioned attic spaces into quasi-conditioned interstitial spaces. This study focused on the impact of poorly sealed and insulated floor cavities adjacent to attic spaces in Florida homes. In these cases, unconditioned attic air can be transferred into floor cavities through pathways driven by natural factors such as wind, or by thermal differences between the floor cavity and the attic. Air can also be driven into a floor cavity through mechanical forces imposed by return duct leakage in the floor cavity.

  14. Acidity and proton affinity of hypoxanthine in the gas phase versus in solution: intrinsic reactivity and biological implications.

    Science.gov (United States)

    Sun, Xuejun; Lee, Jeehiun K

    2007-08-17

    Hypoxanthine is a mutagenic purine base that most commonly arises from the oxidative deamination of adenine. Damaged bases such as hypoxanthine are associated with carcinogenesis and cell death. This inevitable damage is counteracted by glycosylase enzymes, which cleave damaged bases from DNA. Alkyladenine DNA glycosylase (AAG) is the enzyme responsible for excising hypoxanthine from DNA in humans. In an effort to understand the intrinsic properties of hypoxanthine, we examined the gas-phase acidity and proton affinity using quantum mechanical calculations and gas-phase mass spectrometric experimental methods. In this work, we establish that the most acidic site of hypoxanthine has a gas-phase acidity of 332 +/- 2 kcal mol-1, which is more acidic than hydrochloric acid. We also bracket a less acidic site of hypoxanthine at 368 +/- 3 kcal mol-1. We measure the proton affinity of the most basic site of hypoxanthine to be 222 +/- 3 kcal mol-1. DFT calculations of these values are consistent with the experimental data. We also use calculations to compare the acidic and basic properties of hypoxanthine with those of the normal bases adenine and guanine. We find that the N9-H of hypoxanthine is more acidic than that of adenine and guanine, pointing to a way that AAG could discriminate damaged bases from normal bases. We hypothesize that AAG may cleave certain damaged nucleobases as anions and that the active site may take advantage of a nonpolar environment to favor deprotonated hypoxanthine as a leaving group versus deprotonated adenine or guanine. We also show that an alternate mechanism involving preprotonation of hypoxanthine is energetically less attractive, because the proton affinity of hypoxanthine is less than that of adenine and guanine. Last, we compare the acidity in the gas phase versus that in solution and find that a nonpolar environment enhances the differences in acidity among hypoxanthine, adenine, and guanine.

  15. Automated High Throughput Protein Crystallization Screening at Nanoliter Scale and Protein Structural Study on Lactate Dehydrogenase

    Energy Technology Data Exchange (ETDEWEB)

    Li, Fenglei [Iowa State Univ., Ames, IA (United States)

    2006-08-09

    The purposes of our research were: (1) To develop an economical, easy to use, automated, high throughput system for large scale protein crystallization screening. (2) To develop a new protein crystallization method with high screening efficiency, low protein consumption and complete compatibility with high throughput screening system. (3) To determine the structure of lactate dehydrogenase complexed with NADH by x-ray protein crystallography to study its inherent structural properties. Firstly, we demonstrated large scale protein crystallization screening can be performed in a high throughput manner with low cost, easy operation. The overall system integrates liquid dispensing, crystallization and detection and serves as a whole solution to protein crystallization screening. The system can dispense protein and multiple different precipitants in nanoliter scale and in parallel. A new detection scheme, native fluorescence, has been developed in this system to form a two-detector system with a visible light detector for detecting protein crystallization screening results. This detection scheme has capability of eliminating common false positives by distinguishing protein crystals from inorganic crystals in a high throughput and non-destructive manner. The entire system from liquid dispensing, crystallization to crystal detection is essentially parallel, high throughput and compatible with automation. The system was successfully demonstrated by lysozyme crystallization screening. Secondly, we developed a new crystallization method with high screening efficiency, low protein consumption and compatibility with automation and high throughput. In this crystallization method, a gas permeable membrane is employed to achieve the gentle evaporation required by protein crystallization. Protein consumption is significantly reduced to nanoliter scale for each condition and thus permits exploring more conditions in a phase diagram for given amount of protein. In addition

  16. Phase retrieval using radiation and matter-wave fields: Validity of Teague's method for solution of the transport-of-intensity equation

    International Nuclear Information System (INIS)

    Schmalz, Jelena A.; Gureyev, Timur E.; Paganin, David M.; Pavlov, Konstantin M.

    2011-01-01

    Although originally developed for coherent paraxial scalar electromagnetic radiation in the visible-light regime, phase retrieval using the transport-of-intensity equation has been successfully applied to a range of paraxial radiation and matter-wave fields. Such applications include using electron wave fields to quantitatively image magnetic skyrmions and spin ices, propagation-based phase-contrast imaging using cold neutrons and hard x-rays, and visible-light refractive imaging of the projected column density of cold-atom clouds. Teague's method for phase retrieval using the transport-of-intensity equation, which renders the phase of a paraxial complex wave indirectly measurable via the existence of a conserved current, has been applied to a broad variety of situations which include all of the experiments described above. However, these applications have been undertaken without a thorough analysis of the underlying validity of the method. Here we derive sufficient conditions for the phase-retrieval solution provided by Teague's method to coincide with the true phase of the paraxial radiation or matter-wave field. We also present a sufficient condition guaranteeing that the discrepancy between the true phase function and that reconstructed using Teague's solution is small. These conditions demonstrate that, in most practical cases, for phase-amplitude retrieval using the transport-of-intensity equation, the Teague solution is very close to the exact solution. However, we also describe a counter example in the context of phase-amplitude retrieval using hard x-rays, in which the relative root-mean-square difference between the exact solution and that obtained using Teague's method is 9%. These findings clarify the foundations of one of the most widely applied methods for propagation-based phase retrieval of both paraxial matter and radiation wave fields and define a region for its applicability.

  17. Improving Preoperative Throughput.

    Science.gov (United States)

    Franklin, Jennifer; Franklin, Tony

    2017-02-01

    Preoperative throughput is an important piece in achieving the perioperative goal for first case on time starts. An inefficient preoperative (preop) department can delay surgery starts and impact the patient flow throughout the day. Research is abundant in applying lean six sigma principles in the operating room, however there are minimal studies that specifically apply these tools in the preop. The perioperative process includes the preop, operating room, and the postoperative departments. All areas have to run like a well-oiled machine to improve performance and achieve positive outcomes. This article will discuss the implementation of new practices in preop along with the benefits and obstacles identified during the pilot study. Copyright © 2016 American Society of PeriAnesthesia Nurses. Published by Elsevier Inc. All rights reserved.

  18. REUSING STOCKS SOLUTIONS WITH DIFFERENT FORMULATED FOR ORCHID FERTILIZER ACCLIMATIZATION PHASE

    Directory of Open Access Journals (Sweden)

    C. G. C. Issa

    2018-04-01

    Full Text Available Orchids are ornamental plants that stand out by their colors, types, shapes, size, beauty. Additionally, some species have aromas. This diversity of orchids makes it be greatly appreciated as potted plants, landscaping, with high commercial value. The aim of this study was to evaluate the development of orchids at different levels of fertilization by reusing nutrients added to the culture medium for cultivation in vitro is also analyzing the different times of acclimatization. The micropropagated orchids removed from the growth chamber, were transported to greenhouse composing the different treatments for acclimatization (0, 10, 20, 30, 40 and 50 days. To be transplanted were placed in pine bark substrate and Sphagnum being placed in trays. After 30 days the seedlings were transplanted to styrofoam trays was initiated plant fertilization weekly with different formulated by administering 5 ml each (1 humic acid, 2nd potassium nitrate (KNO3, 3rd humic acid + Nitrate potassium (KNO3, 4th calcium chloride (CaCl2, 5 ° control. Six months after withdrawal of the growth room the plants was carried out the evaluation of the experiment where the plant survival was evaluated by the number of shoots, number of leaves, the length of the largest leaf and root presence. The experimental design was completely randomized in a factorial 6x5, with the time of acclimatization (0, 10, 20, 30, 40 and 50 days the first factor and the second, the type of fertilizer used (4 formulated and the witness with 8 replicates per treatment. The data were submitted to deviance analysis in the software R. In this study, the need to fertilize with nutrient rich formulations for orchids in the acclimatization phase was contacted and that these should remain for a few days inside the jars in a greenhouse environment.

  19. Pile composting of two-phase centrifuged olive husk residues: technical solutions and quality of cured compost.

    Science.gov (United States)

    Alfano, G; Belli, C; Lustrato, G; Ranalli, G

    2008-07-01

    The present work proposed an economically sustainable solution for composting olive humid husks (OHH) and leaves (OL) at a small/medium sized olive oil mill. We planned and set up a composting plant, the prototype taking the form of a simplified low-cost turning machine, and evaluated the use of an inoculum of one year-old composted humid husks (CHH) and sheep manure (SM) to facilitate the starting phase of the process. Trials were carried out using four piles under different experimental conditions (turnover, static, and type of inoculum). The best results were achieved with turnover and an inoculum that induced fast start-up and a correct evolution of the composting process. The final product was a hygienically clean, cured compost.

  20. Enhanced Open-Circuit Voltage in Colloidal Quantum Dot Photovoltaics via Reactivity-Controlled Solution-Phase Ligand Exchange

    KAUST Repository

    Jo, Jea Woong

    2017-10-09

    The energy disorder that arises from colloidal quantum dot (CQD) polydispersity limits the open-circuit voltage (VOC) and efficiency of CQD photovoltaics. This energy broadening is significantly deteriorated today during CQD ligand exchange and film assembly. Here, a new solution-phase ligand exchange that, via judicious incorporation of reactivity-engineered additives, provides improved monodispersity in final CQD films is reported. It has been found that increasing the concentration of the less reactive species prevents CQD fusion and etching. As a result, CQD solar cells with a VOC of 0.7 V (vs 0.61 V for the control) for CQD films with exciton peak at 1.28 eV and a power conversion efficiency of 10.9% (vs 10.1% for the control) is achieved.

  1. Enhanced Open-Circuit Voltage in Colloidal Quantum Dot Photovoltaics via Reactivity-Controlled Solution-Phase Ligand Exchange.

    Science.gov (United States)

    Jo, Jea Woong; Kim, Younghoon; Choi, Jongmin; de Arquer, F Pelayo García; Walters, Grant; Sun, Bin; Ouellette, Olivier; Kim, Junghwan; Proppe, Andrew H; Quintero-Bermudez, Rafael; Fan, James; Xu, Jixian; Tan, Chih Shan; Voznyy, Oleksandr; Sargent, Edward H

    2017-11-01

    The energy disorder that arises from colloidal quantum dot (CQD) polydispersity limits the open-circuit voltage (V OC ) and efficiency of CQD photovoltaics. This energy broadening is significantly deteriorated today during CQD ligand exchange and film assembly. Here, a new solution-phase ligand exchange that, via judicious incorporation of reactivity-engineered additives, provides improved monodispersity in final CQD films is reported. It has been found that increasing the concentration of the less reactive species prevents CQD fusion and etching. As a result, CQD solar cells with a V OC of 0.7 V (vs 0.61 V for the control) for CQD films with exciton peak at 1.28 eV and a power conversion efficiency of 10.9% (vs 10.1% for the control) is achieved. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. Solution and precipitation hardening of two-phase gamma titanium alloy; Mischkristall- und Ausscheidungshaertung zweiphasiger Gamma-Titanaluminidlegierungen

    Energy Technology Data Exchange (ETDEWEB)

    Christoph, U. [GKSS-Forschungszentrum Geesthacht GmbH (Germany). Inst. fuer Werkstofforschung

    1997-12-31

    The present study on solution and precipitation hardening of two-phase gamma titanium aluminides was directed towards improved creep resistance. Alloys were systematically doped with carbon up to 0.37 atomic percent. Solid solutions and precipitates of carbon were formed by different thermal treatments. The hardening obtained as a result of the different precipitate conditions was measured by deformation experiments between 293 and 973 K. An increase of yield stress of up to 300 MPa was observed for finely distributed perovskite precipitates. This increase of yield stress was maintained up to 973 K and was shown to be dominantly athermal in character from activation parameter measurements. Electron microscopic investigations confirmed the athermal nature of the perovskite precipitates to dislocation motion. The precipitates thus act as barriers to dislocation glide over a wide temperature range and can therefore increase the creep resistance at the anticipated operation temperature of 973 K. In addition to studying the mechanism of precipitation hardening, the pinning of dislocations by the formation of impurity atmospheres has also been investigated. This phenomenon is effective at intermediate temperatures of around 550 K and is thought to be caused by very mobile elements such as iron and boron. These elements are present in all alloys of technical relevance. (orig.) 158 refs.

  3. Amorphous and nanocrystalline titanium nitride and carbonitride materials obtained by solution phase ammonolysis of Ti(NMe2)4

    International Nuclear Information System (INIS)

    Jackson, Andrew W.; Shebanova, Olga; Hector, Andrew L.; McMillan, Paul F.

    2006-01-01

    Solution phase reactions between tetrakisdimethylamidotitanium (Ti(NMe 2 ) 4 ) and ammonia yield precipitates with composition TiC 0.5 N 1.1 H 2.3 . Thermogravimetric analysis (TGA) indicates that decomposition of these precursor materials proceeds in two steps to yield rocksalt-structured TiN or Ti(C,N), depending upon the gas atmosphere. Heating to above 700 deg. C in NH 3 yields nearly stoichiometric TiN. However, heating in N 2 atmosphere leads to isostructural carbonitrides, approximately TiC 0.2 N 0.8 in composition. The particle sizes of these materials range between 4-12 nm. Heating to a temperature that corresponds to the intermediate plateau in the TGA curve (450 deg. C) results in a black powder that is X-ray amorphous and is electrically conducting. The bulk chemical composition of this material is found to be TiC 0.22 N 1.01 H 0.07 , or Ti 3 (C 0.17 N 0.78 H 0.05 ) 3.96 , close to Ti 3 (C,N) 4 . Previous workers have suggested that the intermediate compound was an amorphous form of Ti 3 N 4 . TEM investigation of the material indicates the presence of nanocrystalline regions x (C,N) y crystalline phases

  4. Phase transitions of n-hexadecane in nanoencapsulated binary solutions of n-hexadecane and 1-octanol.

    Science.gov (United States)

    Tubbs, Kyle W; Nguyen, Vincent T; Adalsteinsson, Thorsteinn

    2012-04-05

    Binary solutions of n-hexadecane and 1-octanol were encapsulated within poly(tert-butyl methacrylate) nanocapsules and the phase transition behavior of the n-hexadecane studied. A sigmoidal correlation was found between the binary composition of the encapsulated oil and the oil formulation prior to encapsulation. At low 1-octanol fractions in the synthesis, almost no alcohol was encapsulated, but at high 1-octanol fractions, the capsules were enriched in alcohol. The freezing point of the encapsulated n-hexadecane was considerably lower than in the bulk phase. This freezing point was further reduced as the radius of the particle was reduced, which is expected from the Gibbs-Thompson equation. The extracted value at infinite radii was, however, 14 °C below the bulk freezing point. The colligative effect of 1-octanol on the freezing point of n-hexadecane, i.e., dT(f)/dx(m), where x(m) is the mass fraction of 1-octanol, was nearly identical to that measured in the bulk system. The specific enthalpy of freezing for the encapsulated system was considerably different from the bulk system. In the bulk system, the freezing enthalpy for n-hexadecane was nearly constant up to 60% mass of 1-octanol. The freezing enthalpy for the encapsulated n-hexadecane showed greater variation with % mass 1-octanol, and had a considerably lower absolute value than the bulk system.

  5. A closed-form solution for moving source localization using LBI changing rate of phase difference only

    Directory of Open Access Journals (Sweden)

    Zhang Min

    2014-04-01

    Full Text Available Due to the deficiencies in the conventional multiple-receiver localization systems based on direction of arrival (DOA such as system complexity of interferometer or array and amplitude/phase unbalance between multiple receiving channels and constraint on antenna configuration, a new radiated source localization method using the changing rate of phase difference (CRPD measured by a long baseline interferometer (LBI only is studied. To solve the strictly nonlinear problem, a two-stage closed-form solution is proposed. In the first stage, the DOA and its changing rate are estimated from the CRPD of each observer by the pseudolinear least square (PLS method, and then in the second stage, the source position and velocity are found by another PLS minimization. The bias of the algorithm caused by the correlation between the measurement matrix and the noise in the second stage is analyzed. To reduce this bias, an instrumental variable (IV method is derived. A weighted IV estimator is given in order to reduce the estimation variance. The proposed method does not need any initial guess and the computation is small. The Cramer–Rao lower bound (CRLB and mean square error (MSE are also analyzed. Simulation results show that the proposed method can be close to the CRLB with moderate Gaussian measurement noise.

  6. Crystal phase transition in LixNa1-xGdF4 solid solution nanocrystals - Tuning of optical properties

    KAUST Repository

    Bański, Mateusz

    2014-01-01

    The influence of precursor composition on the crystallization of LixNa1-xGdF4 is investigated and discussed. Nanocrystals are prepared from the thermal decomposition of trifluoroacetates in the presence of trioctylphosphine oxide to provide control over particle size. A crystal phase transition from hexagonal to cubic and to tetragonal is observed by increasing lithium trifluoroacetate (Li-TFA) in the solution. Controlling the composition of LixNa1-xGdF4 nanocrystals results in modified crystal field symmetry and emission properties from doped europium (Eu3+) ions. We report that for lithium (Li+) substitution <15%, the hexagonal crystal field is preferred, while the Eu3+ emission is already tuned, whereas at higher Li+ substitution, a phase change takes place and the number of crystalline matrix defects increases which is reflected in the optical properties of Eu3+. From Eu3+ emission properties, the optimum Li+ content is determined to be ∼6.2% in the prepared LixNa1-xGdF4 nanocrystals.

  7. On the stability of the exact solutions of the dual-phase lagging model of heat conduction

    Science.gov (United States)

    Ordonez-Miranda, Jose; Alvarado-Gil, Juan Jose

    2011-12-01

    The dual-phase lagging (DPL) model has been considered as one of the most promising theoretical approaches to generalize the classical Fourier law for heat conduction involving short time and space scales. Its applicability, potential, equivalences, and possible drawbacks have been discussed in the current literature. In this study, the implications of solving the exact DPL model of heat conduction in a three-dimensional bounded domain solution are explored. Based on the principle of causality, it is shown that the temperature gradient must be always the cause and the heat flux must be the effect in the process of heat transfer under the dual-phase model. This fact establishes explicitly that the single- and DPL models with different physical origins are mathematically equivalent. In addition, taking into account the properties of the Lambert W function and by requiring that the temperature remains stable, in such a way that it does not go to infinity when the time increases, it is shown that the DPL model in its exact form cannot provide a general description of the heat conduction phenomena.

  8. Scalable solution-phase epitaxial growth of symmetry-mismatched heterostructures on two-dimensional crystal soft template.

    Science.gov (United States)

    Lin, Zhaoyang; Yin, Anxiang; Mao, Jun; Xia, Yi; Kempf, Nicholas; He, Qiyuan; Wang, Yiliu; Chen, Chih-Yen; Zhang, Yanliang; Ozolins, Vidvuds; Ren, Zhifeng; Huang, Yu; Duan, Xiangfeng

    2016-10-01

    Epitaxial heterostructures with precisely controlled composition and electronic modulation are of central importance for electronics, optoelectronics, thermoelectrics, and catalysis. In general, epitaxial material growth requires identical or nearly identical crystal structures with small misfit in lattice symmetry and parameters and is typically achieved by vapor-phase depositions in vacuum. We report a scalable solution-phase growth of symmetry-mismatched PbSe/Bi 2 Se 3 epitaxial heterostructures by using two-dimensional (2D) Bi 2 Se 3 nanoplates as soft templates. The dangling bond-free surface of 2D Bi 2 Se 3 nanoplates guides the growth of PbSe crystal without requiring a one-to-one match in the atomic structure, which exerts minimal restriction on the epitaxial layer. With a layered structure and weak van der Waals interlayer interaction, the interface layer in the 2D Bi 2 Se 3 nanoplates can deform to accommodate incoming layer, thus functioning as a soft template for symmetry-mismatched epitaxial growth of cubic PbSe crystal on rhombohedral Bi 2 Se 3 nanoplates. We show that a solution chemistry approach can be readily used for the synthesis of gram-scale PbSe/Bi 2 Se 3 epitaxial heterostructures, in which the square PbSe (001) layer forms on the trigonal/hexagonal (0001) plane of Bi 2 Se 3 nanoplates. We further show that the resulted PbSe/Bi 2 Se 3 heterostructures can be readily processed into bulk pellet with considerably suppressed thermal conductivity (0.30 W/m·K at room temperature) while retaining respectable electrical conductivity, together delivering a thermoelectric figure of merit ZT three times higher than that of the pristine Bi 2 Se 3 nanoplates at 575 K. Our study demonstrates a unique epitaxy mode enabled by the 2D nanocrystal soft template via an affordable and scalable solution chemistry approach. It opens up new opportunities for the creation of diverse epitaxial heterostructures with highly disparate structures and functions.

  9. Liquid-Liquid Phase Separation in a Dual Variable Domain Immunoglobulin Protein Solution: Effect of Formulation Factors and Protein-Protein Interactions.

    Science.gov (United States)

    Raut, Ashlesha S; Kalonia, Devendra S

    2015-09-08

    Dual variable domain immunoglobulin proteins (DVD-Ig proteins) are large molecules (MW ∼ 200 kDa) with increased asymmetry because of their extended Y-like shape, which results in increased formulation challenges. Liquid-liquid phase separation (LLPS) of protein solutions into protein-rich and protein-poor phases reduces solution stability at intermediate concentrations and lower temperatures, and is a serious concern in formulation development as therapeutic proteins are generally stored at refrigerated conditions. In the current work, LLPS was studied for a DVD-Ig protein molecule as a function of solution conditions by measuring solution opalescence. LLPS of the protein was confirmed by equilibrium studies and by visually observing under microscope. The protein does not undergo any structural change after phase separation. Protein-protein interactions were measured by light scattering (kD) and Tcloud (temperature that marks the onset of phase separation). There is a good agreement between kD measured in dilute solution with Tcloud measured in the critical concentration range. Results indicate that the increased complexity of the molecule (with respect to size, shape, and charge distribution on the molecule) increases contribution of specific and nonspecific interactions in solution, which are affected by formulation factors, resulting in LLPS for DVD-Ig protein.

  10. Analytical separation of traces of neptunium from highly concentrated uranium solutions using reversed phase chromatography in the TLA-HNO3 system

    International Nuclear Information System (INIS)

    Gourisse, D.; Chesne, A.

    1967-01-01

    The neptunium (IV) partition between nitric acid-uranyl nitrate solutions and Kel F powder coated with a trilauryl-ammonium-nitrate solution has been studied in order to determine the optimum operating conditions for separating neptunium from uranium. The reversed phase partition chromatography was performed by passing a 2 N HNO 3 0,1 M Fe ++ solution containing neptunium plutonium and up to 100 g/1 of uranium through a column of TLAHNO 3 - Kel F beads. After washing the column with a N HNO 3 solution containing a reducing agent, the neptunium is eluted by a sulfuric acid-nitric acid mixture. This method was proved to be very selective for tetravalent neptunium; therefore leading to a good separation from fission products, plutonium and uranium. It has been applied to solutions in which the molar ratio U/Np was greater than 10 10 . The only limitation depends upon the sensitivity of the neptunium determination in dilute solutions. (author) [fr

  11. MXIbus data throughput tests

    International Nuclear Information System (INIS)

    Botlo, M.; Dunning, J.; Jagieski, M.; Miller, L.; Romero, A.

    1992-11-01

    A series of tests were conducted to evaluate data transfer rates using the MXIbus architecture. The tests were conducted by the DAQ group in the Physics Research Division. The MXIbus from National Instruments provides a multisystem extension interface bus. It allows multiple VME chassis to be networked. Other bus architectures that can participate in the network include VXIbus, IBM PC-AT bus, Sun Sbus, Mac NuBus and stand-alone instruments with the appropriate MXIbus adapter cards. From a functional standpoint the MXIbus provides the capability to enlarge the address space in a fashion that is transparent to the software application. The tests were designed to measure data throughput when using the MSIbus with other industry off-the-shelf hardware. This report contains discussions on: MXIbus architecture and general guidelines; the commercial hardware and software used in each set of tests; and a brief description of each set of tests, observations and guidelines; the commercial hardware and software used in each set of tests; and a brief description of each set of tests, observations and conclusions

  12. In-Situ Synchrotron X-ray Study of the Phase and Texture Evolution of Ceria and Superconductor Films Deposited by Chemical Solution Method

    DEFF Research Database (Denmark)

    Yue, Zhao; Grivel, Jean-Claude; He, Dong

    2012-01-01

    In situ synchrotron x-ray diffraction is used to study the phase and texture formation of ceria based films and superconductor films deposited by the chemical solution method on technical substrates. Combined analysis using in situ synchrotron x-ray diffraction, thermogravimetry/differential ther......In situ synchrotron x-ray diffraction is used to study the phase and texture formation of ceria based films and superconductor films deposited by the chemical solution method on technical substrates. Combined analysis using in situ synchrotron x-ray diffraction, thermogravimetry...

  13. Br2 production from the heterogeneous reaction of gas-phase OH with aqueous salt solutions: Impacts of acidity, halide concentration, and organic surfactants.

    Science.gov (United States)

    Frinak, Elizabeth K; Abbatt, Jonathan P D

    2006-09-07

    This study reports the first laboratory measurement of gas-phase Br2 production from the reaction between gas-phase hydroxyl radicals and aqueous salt solutions. Experiments were conducted at 269 K in a rotating wetted-wall flow tube coupled to a chemical-ionization mass spectrometer for analysis of gas-phase components. From both pure NaBr solutions and mixed NaCl/NaBr solutions, the amount of Br2 released was found to increase with increasing acidity, whereas it was found to vary little with increasing concentration of bromide ions in the sample. For mixed NaCl/NaBr solutions, Br2 was formed preferentially over Cl2 unless the Br- levels in the solution were significantly depleted by OH oxidation, at which point Cl2 formation was observed. Presence of a surfactant in solution, sodium dodecyl sulfate, significantly suppressed the formation of Br2; this is the first indication that an organic surfactant can affect the rate of interfacial mass transfer of OH to an aqueous surface. The OH-mediated oxidation of bromide may serve as a source of active bromine in the troposphere and contribute to the subsequent destruction of ozone that proceeds in marine-influenced regions of the troposphere.

  14. Wind turbines using self-excited three-phase induction generators: an innovative solution for voltage-frequency control

    Science.gov (United States)

    Brudny, J. F.; Pusca, R.; Roisse, H.

    2008-08-01

    A considerable number of communities throughout the world, most of them isolated, need hybrid energy solutions either for rural electrification or for the reduction of diesel use. Despite several research projects and demonstrations which have been conducted in recent years, wind-diesel technology remains complex and much too costly. Induction generators are the most robust and common for wind energy systems but this option is a serious challenge for electrical regulation. When a wind turbine is used in an off-grid configuration, either continuously or intermittently, precise and robust regulation is difficult to attain. The voltage parameter regulation option, as was experienced at several remote sites (on islands and in the arctic for example), is a safe, reliable and relatively simple technology, but does not optimize the wave quality and creates instabilities. These difficulties are due to the fact that no theory is available to describe the system, due to the inverse nature of the problem. In order to address and solve the problem of the unstable operation of this wind turbine generator, an innovative approach is described, based on a different induction generator single phase equivalent circuit.

  15. Reinforced PEI/PVdF Multicore-Shell Structure Composite Membranes by Phase Prediction on a Ternary Solution

    Directory of Open Access Journals (Sweden)

    Jihye Chae

    2018-04-01

    Full Text Available To construct a polyetherimide (PEI-reinforced polyvinylidene fluoride (PVdF composite membrane with multicore-shell structure, a ternary solution was prepared and electrospun by single-nozzle electrospinning. A theoretical prediction was made for the feasibility of complete distinction of two phases. The diameters of the membrane fibers and the PEI multi-core fibrils varied with the PEI ratio and the spinning time, respectively. The tensile strength and modulus were improved to 48 MPa and 1.5 GPa, respectively. The shrinkage of the membrane was only 6.6% at 180 °C, at which temperature the commercial PE separator melted down. The reinforcement in mechanical and thermal properties is associated with multiple PEI nanofibrils oriented along the fiber axis. Indeed, the unique morphology of self-assembled multicore-shell fibers plays an important role in their properties. All in all, PEI/PVdF membranes are appropriate for a lithium-ion battery application due to their high mechanical strength, excellent thermal stability, and controllable textural properties.

  16. Aqueous two-phase system patterning of detection antibody solutions for cross-reaction-free multiplex ELISA

    Science.gov (United States)

    Frampton, John P.; White, Joshua B.; Simon, Arlyne B.; Tsuei, Michael; Paczesny, Sophie; Takayama, Shuichi

    2014-05-01

    Accurate disease diagnosis, patient stratification and biomarker validation require the analysis of multiple biomarkers. This paper describes cross-reactivity-free multiplexing of enzyme-linked immunosorbent assays (ELISAs) using aqueous two-phase systems (ATPSs) to confine detection antibodies at specific locations in fully aqueous environments. Antibody cross-reactions are eliminated because the detection antibody solutions are co-localized only to corresponding surface-immobilized capture antibody spots. This multiplexing technique is validated using plasma samples from allogeneic bone marrow recipients. Patients with acute graft versus host disease (GVHD), a common and serious condition associated with allogeneic bone marrow transplantation, display higher mean concentrations for four multiplexed biomarkers (HGF, elafin, ST2 and TNFR1) relative to healthy donors and transplant patients without GVHD. The antibody co-localization capability of this technology is particularly useful when using inherently cross-reactive reagents such as polyclonal antibodies, although monoclonal antibody cross-reactivity can also be reduced. Because ATPS-ELISA adapts readily available antibody reagents, plate materials and detection instruments, it should be easily transferable into other research and clinical settings.

  17. Nonlinearly preconditioned semismooth Newton methods for variational inequality solution of two-phase flow in porous media

    KAUST Repository

    Yang, Haijian

    2016-12-10

    Most existing methods for solving two-phase flow problems in porous media do not take the physically feasible saturation fractions between 0 and 1 into account, which often destroys the numerical accuracy and physical interpretability of the simulation. To calculate the solution without the loss of this basic requirement, we introduce a variational inequality formulation of the saturation equilibrium with a box inequality constraint, and use a conservative finite element method for the spatial discretization and a backward differentiation formula with adaptive time stepping for the temporal integration. The resulting variational inequality system at each time step is solved by using a semismooth Newton algorithm. To accelerate the Newton convergence and improve the robustness, we employ a family of adaptive nonlinear elimination methods as a nonlinear preconditioner. Some numerical results are presented to demonstrate the robustness and efficiency of the proposed algorithm. A comparison is also included to show the superiority of the proposed fully implicit approach over the classical IMplicit Pressure-Explicit Saturation (IMPES) method in terms of the time step size and the total execution time measured on a parallel computer.

  18. Tetragonal-cubic phase boundary in nanocrystalline ZrO2-Y2O3 solid solutions synthesized by gel-combustion

    International Nuclear Information System (INIS)

    Fabregas, Ismael O.; Craievich, Aldo F.; Fantini, Marcia C.A.; Millen, Ricardo P.; Temperini, Marcia L.A.; Lamas, Diego G.

    2011-01-01

    Research highlights: → Gel-combustion synthesis yields compositionally homogeneous, single-phased ZrO 2 -Y 2 O 3 nanopowders, that exhibit the presence at room temperature of three different phases depending on Y 2 O 3 content, namely two tetragonal forms (t' and t'') and the cubic phase. → Phase identification can be achieved by synchrotron XPD (SXPD) and Raman spectroscopy since the tetragonal forms and the cubic phase can be distinguished by these techniques. → The crystallographic features of ZrO 2 -Y 2 O 3 nanopowders were determined by SXPD. They are similar to those reported by Yashima and coworkers for compositionally homogeneous materials containing larger (micro)crystals. However, the lattice parameters are slightly different and the axial ratios c/a of our t' samples are smaller than those reported by these authors. → Compositional t'/t'' and t''/cubic phase boundaries are located at (9 ± 1) and (10.5 ± 0.5) mol% Y 2 O 3 , respectively. → For the whole series of nanocrystalline ZrO 2 -Y 2 O 3 solid solutions studied in the present work, no evidences of the presence of a mixture of phases - as reported by Yashima and coworkers for microcrystalline solid solutions - were detected. - Abstract: By means of synchrotron X-ray powder diffraction (SXPD) and Raman spectroscopy, we have detected, in a series of nanocrystalline and compositionally homogeneous ZrO 2 -Y 2 O 3 solid solutions, the presence at room temperature of three different phases depending on Y 2 O 3 content, namely two tetragonal forms and the cubic phase. The studied materials, with average crystallite sizes within the range 7-10 nm, were synthesized by a nitrate-citrate gel-combustion process. The crystal structure of these phases was also investigated by SXPD. The results presented here indicate that the studied nanocrystalline ZrO 2 -Y 2 O 3 solid solutions exhibit the same phases reported in the literature for compositionally homogeneous materials containing larger (micro

  19. Novel chemistry of alpha-tosyloxy ketones: applications to the solution- and solid-phase synthesis of privileged heterocycle and enediyne libraries

    DEFF Research Database (Denmark)

    Nicolaou, K C; Montagnon, T; Ulven, T

    2002-01-01

    New synthetic technologies for the preparation and elaboration of alpha-tosyloxy ketones in solution- and on solid-phase are described. Both olefins and ketones serve as precursors to these relatively stable chemical entities: olefins via a novel one-pot epoxidation, arylsulfonic acid displacement...

  20. Application of Surfactant Micellar Solutions as Extractants and Mobile Phases for TLC-Determination of Purine Bases and Doping Agents in Biological Liquids

    Directory of Open Access Journals (Sweden)

    Daria Victorovna Yedamenko

    2015-04-01

    Full Text Available Separation of caffeine and its metabolites (theophylline and theobromine and doping agents (spironolactone, propranolol, and ephedrine and determination of caffeine in serum sample and propranolol and ephedrine in urine were studied on normal-phase thin layers (“Sorbfil-UV-254”. Aqueous organic solvents and aqueous micellar surfactant solutions were compared as the mobile phases for separation. The acceptable separation of purine bases and doping agents was achieved by micellar Thin Layer Chromatography and normal-phase Thin Layer Chromatography. Anionic surfactant solution with added 1-propanol was the best eluent as for caffeine, theophylline, and theobromine separation, as for doping agents. The best characteristics of caffeine extraction from serum, and propranolol and ephedrine from urine were achieved when micellar eluent based on non-ionic Tween-80 surfactant was used. DOI: http://dx.doi.org/10.17807/orbital.v7i1.632

  1. Exact Solution for Non-Self-Similar Wave-Interaction Problem during Two-Phase Four-Component Flow in Porous Media

    Directory of Open Access Journals (Sweden)

    S. Borazjani

    2014-01-01

    Full Text Available Analytical solutions for one-dimensional two-phase multicomponent flows in porous media describe processes of enhanced oil recovery, environmental flows of waste disposal, and contaminant propagation in subterranean reservoirs and water management in aquifers. We derive the exact solution for 3×3 hyperbolic system of conservation laws that corresponds to two-phase four-component flow in porous media where sorption of the third component depends on its own concentration in water and also on the fourth component concentration. Using the potential function as an independent variable instead of time allows splitting the initial system to 2×2 system for concentrations and one scalar hyperbolic equation for phase saturation, which allows for full integration of non-self-similar problem with wave interactions.

  2. Quantum mechanical computations and spectroscopy: from small rigid molecules in the gas phase to large flexible molecules in solution.

    Science.gov (United States)

    Barone, Vincenzo; Improta, Roberto; Rega, Nadia

    2008-05-01

    Interpretation of structural properties and dynamic behavior of molecules in solution is of fundamental importance to understand their stability, chemical reactivity, and catalytic action. While information can be gained, in principle, by a variety of spectroscopic techniques, the interpretation of the rich indirect information that can be inferred from the analysis of experimental spectra is seldom straightforward because of the subtle interplay of several different effects, whose specific role is not easy to separate and evaluate. In such a complex scenario, theoretical studies can be very helpful at two different levels: (i) supporting and complementing experimental results to determine the structure of the target molecule starting from its spectral properties; (ii) dissecting and evaluating the role of different effects in determining the observed spectroscopic properties. This is the reason why computational spectroscopy is rapidly evolving from a highly specialized research field into a versatile and widespread tool for the assignment of experimental spectra and their interpretation in terms of chemical physical effects. In such a situation, it becomes important that both computationally and experimentally oriented chemists are aware that new methodological advances and integrated computational strategies are available, providing reliable estimates of fundamental spectral parameters not only for relatively small molecules in the gas phase but also for large and flexible molecules in condensed phases. In this Account, we review the most significant methodological contributions from our research group in this field, and by exploiting some recent results of their application to the computation of IR, UV-vis, NMR, and EPR spectral parameters, we discuss the microscopic mechanisms underlying solvent and vibrational effects on the spectral parameters. After reporting some recent achievements for the study of excited states by first principle quantum mechanical

  3. Exploring Poly(ethylene glycol-Polyzwitterion Diblock Copolymers as Biocompatible Smart Macrosurfactants Featuring UCST-Phase Behavior in Normal Saline Solution

    Directory of Open Access Journals (Sweden)

    Noverra M. Nizardo

    2018-03-01

    Full Text Available Nonionic-zwitterionic diblock copolymers are designed to feature a coil-to-globule collapse transition with an upper critical solution temperature (UCST in aqueous media, including physiological saline solution. The block copolymers that combine presumably highly biocompatible blocks are synthesized by chain extension of a poly(ethylene glycol (PEG macroinitiator via atom transfer radical polymerization (ATRP of sulfobetaine and sulfabetaine methacrylates. Their thermoresponsive behavior is studied by variable temperature turbidimetry and 1H NMR spectroscopy. While the polymers with polysulfobetaine blocks exhibit phase transitions in the physiologically interesting window of 30–50 °C only in pure aqueous solution, the polymers bearing polysulfabetaine blocks enabled phase transitions only in physiological saline solution. By copolymerizing a pair of structurally closely related sulfo- and sulfabetaine monomers, thermoresponsive behavior can be implemented in aqueous solutions of both low and high salinity. Surprisingly, the presence of the PEG blocks can affect the UCST-transitions of the polyzwitterions notably. In specific cases, this results in “schizophrenic” thermoresponsive behavior displaying simultaneously an UCST and an LCST (lower critical solution temperature transition. Exploratory experiments on the UCST-transition triggered the encapsulation and release of various solvatochromic fluorescent dyes as model “cargos” failed, apparently due to the poor affinity even of charged organic compounds to the collapsed state of the polyzwitterions.

  4. XI International conference Problems of solvation and complex formation in solutions, and VI Conference of young scientists Theoretical and experimental chemistry of liquid-phase systems (Krestovsky readings). Summary of reports

    International Nuclear Information System (INIS)

    2011-01-01

    The collection contains materials of plenary, sectional and poster sessions, presented at the XI International conference Problems of solvation and complex formation in solutions, and VI Conference of young scientists Theoretical and experimental chemistry of liquid-phase systems (Krestovsky readings). Theoretical questions and new experimental methods of chemistry of solutions, structure and dynamics of molecular and ion-molecular systems in solution and at the phase boundary; modern aspects of applied chemistry of solutions are discussed [ru

  5. Examining the effect of chain length polydispersity on the phase behavior of polymer solutions with the statistical associating fluid theory (Wertheim TPT1) using discrete and continuous distributions.

    Science.gov (United States)

    Paricaud, Patrice; Galindo, Amparo; Jackson, George

    2007-10-21

    Polymers are naturally polydisperse. Polydispersity may have a large effect on the phase behavior of polymer solutions, in particular, on the liquid-liquid phase equilibria. In this paper, we determine the cloud and shadow curves bounded by lower critical solution temperatures for a number of polymer+solvent systems where the polymer is polydisperse in terms of molecular weight (chain length). The moment method [P. Sollich, P. B. Warren, and M. E. Cates, Adv. Chem. Phys. 116, 265 (2001)] is applied with the SAFT approach to determine cloud and shadow curves with continuous Schulz-Flory distributions. It is seen that chain length polydispersity always enhances the extent of liquid-liquid phase equilibria. The predicted cloud curves obtained for continuous distributions are very similar to those obtained for simple ternary mixtures with the same polydispersity index, while the corresponding shadow curves can be very different depending on the composition of the parent distribution. The ternary phase behavior can be used to provide an understanding of the shape of the cloud and shadow curves. Regions of phase equilibria between three liquid phases are found for ternary systems when the chain length distribution is very asymmetrical; such regions are not observed for Schulz-Flory distributions even in the case of a large degree of polydispersity.

  6. A high-throughput label-free nanoparticle analyser.

    Science.gov (United States)

    Fraikin, Jean-Luc; Teesalu, Tambet; McKenney, Christopher M; Ruoslahti, Erkki; Cleland, Andrew N

    2011-05-01

    Synthetic nanoparticles and genetically modified viruses are used in a range of applications, but high-throughput analytical tools for the physical characterization of these objects are needed. Here we present a microfluidic analyser that detects individual nanoparticles and characterizes complex, unlabelled nanoparticle suspensions. We demonstrate the detection, concentration analysis and sizing of individual synthetic nanoparticles in a multicomponent mixture with sufficient throughput to analyse 500,000 particles per second. We also report the rapid size and titre analysis of unlabelled bacteriophage T7 in both salt solution and mouse blood plasma, using just ~1 × 10⁻⁶ l of analyte. Unexpectedly, in the native blood plasma we discover a large background of naturally occurring nanoparticles with a power-law size distribution. The high-throughput detection capability, scalable fabrication and simple electronics of this instrument make it well suited for diverse applications.

  7. Direct formation of new, phase-stable, and photoactive anatase-type Ti1-2XNbXScXO2 solid solution nanoparticles by hydrothermal method

    International Nuclear Information System (INIS)

    Hirano, Masanori; Ito, Takaharu

    2008-01-01

    A new anatase phase of photoactive Ti 1-2X Nb X Sc X O 2 (X = 0-0.2) solid solutions was directly formed as nanoparticles from precursor solutions of TiOSO 4 , NbCl 5 , and Sc(NO 3 ) 3 under mild hydrothermal conditions at 180 deg. C for 5 h using the hydrolysis of urea. With the increase of the content of niobium and scandium from X = 0 to 0.2, the lattice parameters a 0 and c 0 , the crystallite size, and the optical band gap of anatase gradually increased. Their photocatalytic activity and adsorptivity were evaluated separately by the measurement of the concentration of methylene blue (MB) remained in the solution in the dark or under UV-light irradiation. The anatase-type Ti 1-2X Nb X Sc X O 2 (X = 0.05) showed approximately two times and three times as high photocatalytic activity as those of the hydrothermal anatase-type pure TiO 2 and commercially available reference pure TiO 2 (ST-01), respectively. The anatase phase of Ti 1-2X Nb X Sc X O 2 (X = 0-0.2) existed stably up to 900 deg. C during heat treatment in air. New rutile-type Ti 1-2X Nb X Sc X O 2 solid solutions are formed through the phase transformation. The starting temperature of anatase-to-rutile phase transformation for Ti 1-2X Nb X Sc X O 2 (X = 0-0.2) solid solutions was delayed but its completing temperature was accelerated

  8. A degeneration of two-phase solutions of the focusing nonlinear Schrödinger equation via Riemann-Hilbert problems

    Energy Technology Data Exchange (ETDEWEB)

    Bertola, Marco, E-mail: Marco.Bertola@concordia.ca [Department of Mathematics and Statistics, Concordia University, 1455 de Maisonneuve W., Montréal, Québec H3G1M8 (Canada); Centre de Recherches Mathématiques, Université de Montréal, Montréal, Québec H3C 3J7 (Canada); SISSA/ISAS, via Bonomea 265, Trieste (Italy); Giavedoni, Pietro, E-mail: pietro.giavedoni@univie.ac.at, E-mail: addenaro@gmail.com [Faculty of Mathematics, University of Vienna, Oskar-Morgenstern-Platz 1, 1090 Wien (Austria)

    2015-06-15

    Two-phase solutions of focusing NLS equation are classically constructed out of an appropriate Riemann surface of genus two and expressed in terms of the corresponding theta-function. We show here that in a certain limiting regime, such solutions reduce to some elementary ones called “Solitons on unstable condensate.” This degeneration turns out to be conveniently studied by means of basic tools from the theory of Riemann-Hilbert problems. In particular, no acquaintance with Riemann surfaces and theta-function is required for such analysis.

  9. Novel chemistry of alpha-tosyloxy ketones: applications to the solution- and solid-phase synthesis of privileged heterocycle and enediyne libraries

    DEFF Research Database (Denmark)

    Nicolaou, K C; Montagnon, T; Ulven, T

    2002-01-01

    New synthetic technologies for the preparation and elaboration of alpha-tosyloxy ketones in solution- and on solid-phase are described. Both olefins and ketones serve as precursors to these relatively stable chemical entities: olefins via a novel one-pot epoxidation, arylsulfonic acid displacement......-tosyloxy ketones are engaged by "hard" versus "soft" nucleophiles. The accessibility and site-selectivity of the chemistry demonstrated herein offer the promise of an expanded use for this moiety in solid-phase library construction, in particular, and in the field of organic synthesis, in general....

  10. Towards the description of the phase behavior of electrolyte solutions in slit-like pores. Density functional approach for the restricted primitive model

    Directory of Open Access Journals (Sweden)

    O.Pizio

    2004-01-01

    Full Text Available We develop a density functional approach for the phase behavior of the restricted primitive model for electrolyte solutions confined to slit-like pores. The theory permits to evaluate the effects of confinement on the ionic vapor - ionic liquid coexistence envelope. We have shown that due to confinement in pores with uncharged walls the critical temperature of the model decreases compared to the bulk. Also the coexistence envelope of the transition is narrower in comparison to the bulk model. The transition between dense and dilute phase represents capillary evaporation. We have analyzed changes of the density profiles of ions during transition. Possible extensions of this study are discussed.

  11. High throughput research and evaporation rate modeling for solvent screening for ethylcellulose barrier membranes in pharmaceutical applications.

    Science.gov (United States)

    Schoener, Cody A; Curtis-Fisk, Jaime L; Rogers, True L; Tate, Michael P

    2016-10-01

    Ethylcellulose is commonly dissolved in a solvent or formed into an aqueous dispersion and sprayed onto various dosage forms to form a barrier membrane to provide controlled release in pharmaceutical formulations. Due to the variety of solvents utilized in the pharmaceutical industry and the importance solvent can play on film formation and film strength it is critical to understand how solvent can influence these parameters. To systematically study a variety of solvent blends and how these solvent blends influence ethylcellulose film formation, physical and mechanical film properties and solution properties such as clarity and viscosity. Using high throughput capabilities and evaporation rate modeling, thirty-one different solvent blends composed of ethanol, isopropanol, acetone, methanol, and/or water were formulated, analyzed for viscosity and clarity, and narrowed down to four solvent blends. Brookfield viscosity, film casting, mechanical film testing and water permeation were also completed. High throughput analysis identified isopropanol/water, ethanol, ethanol/water and methanol/acetone/water as solvent blends with unique clarity and viscosity values. Evaporation rate modeling further rank ordered these candidates from excellent to poor interaction with ethylcellulose. Isopropanol/water was identified as the most suitable solvent blend for ethylcellulose due to azeotrope formation during evaporation, which resulted in a solvent-rich phase allowing the ethylcellulose polymer chains to remain maximally extended during film formation. Consequently, the highest clarity and most ductile films were formed. Employing high throughput capabilities paired with evaporation rate modeling allowed strong predictions between solvent interaction with ethylcellulose and mechanical film properties.

  12. Small-Angle Neutron Scattering Study of Shear-Induced Phase Separation in Aqueous Poly(N-isopropylacrylamide) Solutions

    NARCIS (Netherlands)

    Stieger, M.A.; Lindner, P.; Richtering, W.

    2004-01-01

    The influence of shear flow on the structure of concentrated aqueous poly(N-isopropylacrylamide) solutions near the lower critical solution temperature was investigated by means of small-angle neutron scattering. Two samples, both in the semi-dilute regime above the overlap concentration, were

  13. Solubility and hydrolysis of Np(V) in dilute to concentrated alkaline NaCl solutions. Formation of Na-Np(V)-OH solid phases at 22 C

    Energy Technology Data Exchange (ETDEWEB)

    Petrov, Vladimir G. [Lomonosov Moscow State Univ. (Russian Federation). Dept. of Chemistry; Fellhauer, David; Gaona, Xavier; Dardenne, Kathy; Rothe, Joerg; Altmaier, Marcus [Karlsruhe Institute of Technology (Germany). Inst. for Nuclear Waste Disposal; Kalmykov, Stepan N. [Lomonosov Moscow State Univ. (Russian Federation). Dept. of Chemistry; NRC Kurchatov Institute, Moscow (Russian Federation)

    2017-03-01

    The solubility of Np(V) was investigated at T=22±2 C in alkaline NaCl solutions of different ionic strength (0.1-5.0 M). The solid phases controlling the solubility at different -log{sub 10} m{sub H{sup +}}(pH{sub m}) and NaCl concentration were characterized by XRD, quantitative chemical analysis, SEM-EDS and XAFS (both XANES and EXAFS). Aqueous phases in equilibrium with Np(V) solids were investigated for selected samples within 8.9≤pH{sub m}≤10.3 by UV-vis/NIR absorption spectroscopy. In 0.1 M NaCl, the experimental solubility of the initial greenish NpO{sub 2}OH(am) solid phase is in good agreement with previous results obtained in NaClO{sub 4} solutions, and is consistent with model calculations for fresh NpO{sub 2}OH(am) using the thermodynamic data selection in NEA-TDB. Below pH{sub m}∝11.5 and for all NaCl concentrations studied, Np concentration in equilibrium with the solid phase remained constant during the timeframe of this study (∝2 years). This observation is in contrast to the aging of the initial NpO{sub 2}OH(am) into a more crystalline modification with the same stoichiometry, NpO{sub 2}OH(am, aged), as reported in previous studies for concentrated NaClO{sub 4} and NaCl. Instead, the greenish NpO{sub 2}OH(am) transforms into a white solid phase in those systems with [NaCl]≥1.0 M and pH{sub m}≥11.5, and into two different pinkish phases above pH{sub m}∝13.2. The solid phase transformation is accompanied by a drop in Np solubility of 0.5-2 log{sub 10}-units (depending upon NaCl concentration). XANES analyses of green, white and pink phases confirm the predominance of Np(V) in all cases. Quantitative chemical analysis shows the incorporation of Na{sup +} in the original NpO{sub 2}OH(am) material, with Na:Np ≤ 0.3 for the greenish solids and 0.8 ≤ Na:Np ≤ 1.6 for the white and pinkish phases. XRD data confirms the amorphous character of the greenish phase, whereas white and pink solids show well-defined but discrepant XRD patterns

  14. Phase and Texture of Solution-Processed Copper Phthalocyanine Thin Films Investigated by Two-Dimensional Grazing Incidence X-Ray Diffraction

    Directory of Open Access Journals (Sweden)

    Lulu Deng

    2011-07-01

    Full Text Available The phase and texture of a newly developed solution-processed copper phthalocyanine (CuPc thin film have been investigated by two-dimensional grazing incidence X-ray diffraction. The results show that it has β phase crystalline structure, with crystallinity greater than 80%. The average size of the crystallites is found to be about 24 nm. There are two different arrangements of crystallites, with one dominating the diffraction pattern. Both of them have preferred orientation along the thin film normal. Based on the similarities to the vacuum deposited CuPc thin films, the new solution processing method is verified to offer a good alternative to vacuum process, for the fabrication of low cost small molecule based organic photovoltaics.

  15. Crystal phase evolution of TiO2 nanoparticles with reaction time in acidic solutions studied via freeze-drying method

    International Nuclear Information System (INIS)

    Shin, Hyunho; Jung, Hyun Suk; Hong, Kug Sun; Lee, Jung-Kun

    2005-01-01

    The crystal phase evolution of TiO 2 nanoparticles, during hydrolysis and condensation of titanium tetraisopropoxide, was quenched at various reaction times by a freeze-drying method, followed by various characterizations. Three types of solutions with different acid input times were studied: (1) addition in infinite time (no addition) (2) addition at 24h after the hydrolysis/condensation reaction started, and (3) addition from the beginning of the reaction. The acid-free solution yielded amorphous TiO 2 , which transformed to anatase very slowly. The acid input in 24h resulted in a fast transformation of amorphous to a metastable anatase having a highly distorted atomic arrangement: thereby its transformation to a more stable phase, rutile, was suitable. The acid addition from the beginning of the reaction yielded the formation of a relatively stable anatase from the hydrolysis seed, thereby the subsequent transformation to rutile was sluggish

  16. Applications of High Throughput Nucleotide Sequencing

    DEFF Research Database (Denmark)

    Waage, Johannes Eichler

    The recent advent of high throughput sequencing of nucleic acids (RNA and DNA) has vastly expanded research into the functional and structural biology of the genome of all living organisms (and even a few dead ones). With this enormous and exponential growth in biological data generation come...... equally large demands in data handling, analysis and interpretation, perhaps defining the modern challenge of the computational biologist of the post-genomic era. The first part of this thesis consists of a general introduction to the history, common terms and challenges of next generation sequencing......, focusing on oft encountered problems in data processing, such as quality assurance, mapping, normalization, visualization, and interpretation. Presented in the second part are scientific endeavors representing solutions to problems of two sub-genres of next generation sequencing. For the first flavor, RNA-sequencing...

  17. Relating hydrogen-bonding interactions with the phase behavior of naproxen/PVP K 25 solid dispersions: evaluation of solution-cast and quench-cooled films.

    Science.gov (United States)

    Paudel, Amrit; Nies, Erik; Van den Mooter, Guy

    2012-11-05

    In this work, we investigated the relationship between various intermolecular hydrogen-bonding (H-bonding) interactions and the miscibility of the model hydrophobic drug naproxen with the hydrophilic polymer polyvinylpyrrolidone (PVP) across an entire composition range of solid dispersions prepared by quasi-equilibrium film casting and nonequilibrium melt quench cooling. The binary phase behavior in solid dispersions exhibited substantial processing method dependence. The solid state solubility of crystalline naproxen in PVP to form amorphous solid dispersions was 35% and 70% w/w naproxen in solution-cast films and quench-cooled films, respectively. However, the presence of a single mixed phase glass transition indicated the amorphous miscibility to be 20% w/w naproxen for the films, beyond which amorphous-amorphous and/or crystalline phase separations were apparent. This was further supported by the solution state interactions data such as PVP globular size distribution and solution infrared spectral profiles. The borderline melt composition showed cooling rate dependence of amorphization. The glass transition and melting point depression profiles of the system were treated with the analytical expressions based on Flory-Huggins mixing theory to interpolate the equilibrium solid solubility. FTIR analysis and subsequent spectral deconvolution revealed composition and miscibility dependent variations in the strength of drug-polymer intermolecular H-bonding. Two types of H-bonded populations were evidenced from 25% w/w and 35% w/w naproxen in solution-cast films and quench-cooled films, respectively, with the higher fraction of strongly H-bonded population in the drug rich domains of phase separated amorphous film compositions and highly drug loaded amorphous quench-cooled dispersions.

  18. Determination of Three-Dimensional Morphology and Inner Structure of Second-Phase Inclusions in Metals by Non-Aqueous Solution Electrolytic and Room Temperature Organic Methods

    OpenAIRE

    Jing Guo; Keming Fang; Hanjie Guo; Yiwa Luo; Shengchao Duan; Xiao Shi; Wensheng Yang

    2018-01-01

    The secondary-phase particles in metals, particularly those composed of non-metallic materials, are often detrimental to the mechanical properties of metals; thus, it is crucial to control inclusion formation and growth. One of the challenges is determining the three-dimensional morphology and inner structures of such inclusions. In this study, a non-aqueous solution electrolytic method and a room-temperature organic technique were developed based on the principle of electrochemistry to deter...

  19. Solution-phase parallel synthesis of aryloxyimino amides via a novel multicomponent reaction among aromatic (Z)-chlorooximes, isocyanides, and electron-deficient phenols.

    Science.gov (United States)

    Mercalli, Valentina; Giustiniano, Mariateresa; Del Grosso, Erika; Varese, Monica; Cassese, Hilde; Massarotti, Alberto; Novellino, Ettore; Tron, Gian Cesare

    2014-11-10

    A library of 41 aryloxyimino amides was prepared via solution phase parallel synthesis by extending the multicomponent reaction of (Z)-chlorooximes and isocyanides to the use of electron-deficient phenols. The resulting aryloxyiminoamide derivatives can be used as intermediates for the synthesis of benzo[d]isoxazole-3-carboxamides, dramatically reducing the number of synthetic steps required by other methods reported in literature.

  20. A modified phase-fitted and amplification-fitted Runge-Kutta-Nyström method for the numerical solution of the radial Schrödinger equation

    OpenAIRE

    Papadopoulos , D. F.; Anastassi , Z. A.; Simos , T. E.

    2010-01-01

    Abstract A new Runge-Kutta-Nystrom method, with phase-lag and amplification error of order infinity, for the numerical solution of the Schrodinger equation is developed in this paper. The new method is based on the Runge-Kutta-Nystrom method with fourth algebraic order, developed by Dormand, El-Mikkawy and Prince. Numerical illustrations indicate that the new method is much more efficient than other methods derived for the same purpose. phone: +30-210-9421510 (Simos, T. E.) ...

  1. NMR study of temperature-induced phase separation and polymer-solvent interactions in poly(vinyl methyl ether)/D.sub.2./sub.O/ethanol solutions

    Czech Academy of Sciences Publication Activity Database

    Hanyková, L.; Labuta, J.; Spěváček, Jiří

    2006-01-01

    Roč. 47, č. 17 (2006), s. 6107-6116 ISSN 0032-3861 Grant - others:GA UK 294/2004/B Institutional research plan: CEZ:AV0Z40500505 Keywords : poly(vinyl methyl ether)/D2O/ ethanol solutions * temperature-induced phase separation * 1H and 13C NMR spectroscopy Subject RIV: CD - Macromolecular Chemistry Impact factor: 2.773, year: 2006

  2. Kinetically driven self-assembly of a binary solute mixture with controlled phase separation via electro-hydrodynamic flow of corona discharge

    Science.gov (United States)

    Jung, Hee Joon; Huh, June; Park, Cheolmin

    2012-09-01

    This feature article describes a new and facile process to fabricate a variety of thin films of non-volatile binary solute mixtures suitable for high performance organic electronic devices via electro-hydrodynamic flow of conventional corona discharge. Both Corona Discharge Coating (CDC) and a modified version of CDC, Scanning Corona Discharge Coating (SCDC), are based on utilizing directional electric flow, known as corona wind, of the charged uni-polar particles generated by corona discharge between a metallic needle and a bottom plate under a high electric field (5-10 kV cm-1). The electric flow rapidly spreads out the binary mixture solution on the bottom plate and subsequently forms a smooth and flat thin film in a large area within a few seconds. In the case of SCDC, the static movement of the bottom electrode on which a binary mixture solution is placed provides further control of thin film formation, giving rise to a film highly uniform over a large area. Interesting phase separation behaviors were observed including nanometer scale phase separation of a polymer-polymer binary mixture and vertical phase separation of a polymer-organic semiconductor mixture. Core-shell type phase separation of either polymer-polymer or polymer-colloidal nanoparticle binary mixtures was also developed with a periodically patterned microstructure when the relative location of the corona wind was controlled to a binary solution droplet on a substrate. We also demonstrate potential applications of thin functional films with controlled microstructures by corona coating to various organic electronic devices such as electroluminescent diodes, field effect transistors and non-volatile polymer memories.

  3. Unique features encountered in the solution of equations for the diffusion transfer of mass in the two-phase zone of a triple system

    Science.gov (United States)

    Gusak, A. M.; Lyashenko, Yu. A.

    1990-08-01

    We employ numerical methods to study the equations of diffusion mass transfer in a two- phase zone, these equations derived from the general principles of nonequilibrium thermodynamics. We examine the case of a quasiequilibrium diffusion process in which the concentration, in grossly approximate terms, is a function exclusively of the single space variable and of time. The solutions of these equations proved to be unstable with respect to disruptions of the diffusions paths at the conoids.

  4. Gas phase noncovalent protein complexes that retain solution binding properties: Binding of xylobiose inhibitors to the beta-1, 4 exoglucanase from cellulomonas fimi.

    Science.gov (United States)

    Tesić, Milica; Wicki, Jacqueline; Poon, David K Y; Withers, Stephen G; Douglas, Donald J

    2007-01-01

    Tandem mass spectrometry has been used to compare gas-phase and solution binding of three small-molecule inhibitors to the wild type and three mutant forms of the catalytic domain of Cex, an enzyme that hydrolyses xylan and xylo-oligosaccharides. The inhibitors, xylobiosyl-deoxynojirimycin, xylobiosyl-isofagomine lactam, and xylobiosyl-isofagomine consist of a common distal xylose linked to different proximal aza-sugars. The three mutant forms of the enzyme contain the substitutions Asn44Ala, Gln87Met, and Gln87Tyr that alter the binding interactions between Cex and the distal sugar of each inhibitor. An electrospray ionization (ESI) triple quadrupole MS/MS system is used to measure the internal energies, DeltaE(int), that must be added to gas-phase ions to cause dissociation of the noncovalent enzyme-inhibitor complexes. Collision cross sections of ions of the apo-enzyme and enzyme-inhibitor complexes, which are required for the calculations of DeltaE(int), have also been measured. The results show that, in the gas phase, enzyme-inhibitor complexes have more compact, folded conformations than the corresponding apo-enzyme ions. With the mutant enzymes, the effects of substituting a single residue can be detected. The energies required to dissociate the gas-phase complexes follow the same trend as the values of DeltaG0 for dissociation of the complexes in solution. This trend is observed both with different inhibitors, which probe binding to the proximal sugar, and with mutants of Cex, which probe binding to the distal sugar. Thus the gas-phase complexes appear to retain much of their solution binding characteristics.

  5. Structural and phase transition changes of sodium dodecyl sulfate micellar solution in alcohols probed by small-angle neutron scattering (SANS)

    International Nuclear Information System (INIS)

    Putra, Edy Giri Rachman; Patriati, Arum

    2015-01-01

    Small-angle neutron scattering (SANS) measurements on 0.3M sodium dodecyl sulfate (SDS) micellar solutions have been performed in the presence of n-alcohols, from ethanol to decanol at different alcohol concentrations, 2–10 wt%. The ellipsoid micellar structure which occurred in the 0.3M SDS in aqueous solution with the size range of 30–50 Å has different behavior at various hydrocarbon chain length and concentration of alcohols. At low concentration and short chain-length of alcohols, such as ethanol, propanol, and butanol, the size of micelles reduced and had a spherical-like structure. The opposite effect occurred as medium to long chain alcohols, such as hexanol, octanol and decanol was added into the 0.3M SDS micellar solutions. The micelles structure changed to be more elongated in major axis and then crossed the critical phase transition from micellar solution into liquid crystal phase as lamellar structure emerged by further addition of alcohols. The inter-lamellar distances were also depending on the hydrocarbon chain length and concentration of alcohols. In the meantime, the persistent micellar structures occurred in addition of medium chain of n-alcohol, pentanol at all concentrations

  6. Structural and phase transition changes of sodium dodecyl sulfate micellar solution in alcohols probed by small-angle neutron scattering (SANS)

    Energy Technology Data Exchange (ETDEWEB)

    Putra, Edy Giri Rachman [Neutron Scattering Laboratory, National Nuclear Energy Agency of Indonesia (BATAN), Gedung 40 BATAN, Kawasan Puspiptek Serpong, Tangerang 15314 (Indonesia); Patriati, Arum [Neutron Scattering Laboratory, National Nuclear Energy Agency of Indonesia (BATAN), Gedung 40 BATAN, Kawasan Puspiptek Serpong, Tangerang 15314 (Indonesia); Department of Chemistry, Faculty of Mathematics and Natural Sciences, University of Gadjah Mada, Bulaksumur, Yogyakarta 55281, Indonesia giri@batan.go.id (Indonesia)

    2015-04-16

    Small-angle neutron scattering (SANS) measurements on 0.3M sodium dodecyl sulfate (SDS) micellar solutions have been performed in the presence of n-alcohols, from ethanol to decanol at different alcohol concentrations, 2–10 wt%. The ellipsoid micellar structure which occurred in the 0.3M SDS in aqueous solution with the size range of 30–50 Å has different behavior at various hydrocarbon chain length and concentration of alcohols. At low concentration and short chain-length of alcohols, such as ethanol, propanol, and butanol, the size of micelles reduced and had a spherical-like structure. The opposite effect occurred as medium to long chain alcohols, such as hexanol, octanol and decanol was added into the 0.3M SDS micellar solutions. The micelles structure changed to be more elongated in major axis and then crossed the critical phase transition from micellar solution into liquid crystal phase as lamellar structure emerged by further addition of alcohols. The inter-lamellar distances were also depending on the hydrocarbon chain length and concentration of alcohols. In the meantime, the persistent micellar structures occurred in addition of medium chain of n-alcohol, pentanol at all concentrations.

  7. Liquid-Phase Packaging of a Glucose Oxidase Solution with Parylene Direct Encapsulation and an Ultraviolet Curing Adhesive Cover for Glucose Sensors

    Directory of Open Access Journals (Sweden)

    Seiichi Takamatsu

    2010-06-01

    Full Text Available We have developed a package for disposable glucose sensor chips using Parylene encapsulation of a glucose oxidase solution in the liquid phase and a cover structure made of an ultraviolet (UV curable adhesive. Parylene was directly deposited onto a small volume (1 μL of glucose oxidase solution through chemical vapor deposition. The cover and reaction chamber were constructed on Parylene film using a UV-curable adhesive and photolithography. The package was processed at room temperature to avoid denaturation of the glucose oxidase. The glucose oxidase solution was encapsulated and unsealed. Glucose sensing was demonstrated using standard amperometric detection at glucose concentrations between 0.1 and 100 mM, which covers the glucose concentration range of diabetic patients. Our proposed Parylene encapsulation and UV-adhesive cover form a liquid phase glucose-oxidase package that has the advantages of room temperature processing and direct liquid encapsulation of a small volume solution without use of conventional solidifying chemicals.

  8. Soil conditions under a Fagus sylvatica CONECOFOR stand in Central Italy: an integrated assessment through combined solid phase and solution studies

    Directory of Open Access Journals (Sweden)

    Guido SANESI

    2002-09-01

    Full Text Available As soil solution represents the major phase of soil chemical reactions, its study is a powerful tool for ecological investigations. Soil solution chemical composition gives a realistic idea about the soil chemical components immediately available in the environment, mainly in relation to the soil ecosystem reaction to the disturbance due to acidifying loads. Within the CONECOFOR Program, the monitoring of forest soil conditions was performed in a level II plot (ABR I, under a Fagus sylvatica (European beech stand, through the study of throughfall and soil solutions collected from depths ranging between the base of the litter layers and 90 cm. To be able to investigate solution contents of nutrients, acidifying agents and DOC throughout the profile, both zero tension and tension lysimeters were used. The first ones were inserted below the organic horizons, while tension lysimeters were placed within the mineral horizons at 15, 25, 55 and 90 cm depth. Sampled solutions were analyzed for Na, K, Ca, Mg, NH4, Cl, F, NO3, SO4, and DOC. The results evidence a clear seasonal pattern, mainly for macronutrients and inorganic N components. Acidic pulses were mostly evident below the organic horizons, in relation to strong nitric N releases from litter; these last were not always immediately neutralized by basic cations. Acid solutions leaving the organic horizons were invariably neutralized in the surface mineral horizons, within 15 cm depth. Temporal patterns of sulphate retention and release suggest that the soil has low retention capability for this anion. Such behaviour can be explained by the composition of the solid phase, where potential anion adsorbants appear strongly linked with organic matter in long residence time complexes. Sulphate and nitrate loading of this soil appear, anyway, to be mostly non-anthropogenic, but rather linked to natural mineralization pulses and, for sulphate, to aeolian solid transport from the south.

  9. Solution phase thermodynamics of strong electrolytes based on ionic concentrations, hydration numbers and volumes of dissolved entities

    Czech Academy of Sciences Publication Activity Database

    Heyrovská, Raji

    2013-01-01

    Roč. 24, č. 6 (2013), s. 1895-1901 ISSN 1040-0400 Institutional support: RVO:68081707 Keywords : Solution thermodynamics * Aqueous electrolytes * Partial electrolytic dissociation Subject RIV: BO - Biophysics Impact factor: 1.900, year: 2013

  10. Study of the crystallographic phase change on copper (I) selenide thin films prepared through chemical bath deposition by varying the pH of the solution

    Energy Technology Data Exchange (ETDEWEB)

    Sandoval-Paz, M.G., E-mail: myrnasandoval@udec.cl [Departament of Physics, Faculty of Physical Sciences and Mathematics, University of Concepcion, Box 160-C, Concepción (Chile); Rodríguez, C.A. [Department of Materials Engineering, Faculty of Engineering, University of Concepción, Edmundo Larenas 270, Concepción 4070409 (Chile); Porcile-Saavedra, P.F. [Departament of Physics, Faculty of Physical Sciences and Mathematics, University of Concepcion, Box 160-C, Concepción (Chile); Trejo-Cruz, C. [Department of Physics, Faculty of Science, University of Biobío, Avenue Collao 1202, Box 5C, Concepción 4051381 (Chile)

    2016-07-15

    Copper (I) selenide thin films with orthorhombic and cubic structure were deposited on glass substrates by using the chemical bath deposition technique. The effects of the solution pH on the films growth and subsequently the structural, optical and electrical properties of the films were studied. Films with orthorhombic structure were obtained from baths wherein both metal complex and hydroxide coexist; while films with cubic structure were obtained from baths where the metal hydroxide there is no present. The structural modifications are accompanied by changes in bandgap energy, morphology and electrical resistivity of the films. - Graphical abstract: “Study of the crystallographic phase change on copper (I) selenide thin films prepared through chemical bath deposition by varying the pH of the solution” by M. G. Sandoval-Paz, C. A. Rodríguez, P. F. Porcile-Saavedra, C. Trejo-Cruz. Display Omitted - Highlights: • Copper (I) selenide thin films were obtained by chemical bath deposition. • Orthorhombic to cubic phase change was induced by varying the reaction solution pH. • Orthorhombic phase is obtained mainly from a hydroxides cluster mechanism. • Cubic phase is obtained mainly from an ion by ion mechanism. • Structural, optical and electrical properties are presented as a function of pH.

  11. Optimum solution of dual-ring double-scattering system for an incident beam with given phase space for proton beam spreading

    CERN Document Server

    Takada, Y

    2002-01-01

    A systematic method is given for deriving optimum scatterer parameters for the dual-ring double-scattering system for the incident proton beam with the given phase space parameters. This is accomplished by relating it to the known optimum solution for zero-emittance beam. Limitations on the phase space parameters of the beam incident on the first scatterer have been clarified to obtain such valid solutions. It is shown that the dual-ring double-scattering method can be applied to an incident beam with emittance as large as 100-200 pi mm mrad. The effect of the change of phase space parameters on the lateral distribution has been investigated. It was found that the larger the emittance of the beam, the more sensitive the fluence distribution is to the change of phase space parameters. The effect of the different emittances of the incident beam in x-theta, y-phi spaces is discussed. It is shown that lateral distribution is sensitive to the misalignment of the beam.

  12. Phase Behavior and Ionic Conductivity of Concentrated Solutions of Polystyrene-Poly(ethylene oxide) Diblock Copolymers in an Ionic Liquid

    Energy Technology Data Exchange (ETDEWEB)

    Simone, Peter M.; Lodge, Timothy P.; (UMM)

    2010-03-16

    Concentrated solutions of poly(styrene-b-ethylene oxide) (PS-PEO) diblock copolymers were prepared using the ionic liquid 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide [EMI][TFSI] as the solvent. The self-assembled microstructures adopted by the copolymer solutions have been characterized using small-angle X-ray scattering. Lyotropic mesophase transitions were observed, with a progression from hexagonally packed cylinders of PEO, to lamellae, to hexagonally packed cylinders of PS upon increasing [EMI][TFSI] content. The change in lamellar domain spacing with ionic liquid concentration was found to be comparable to that reported for other block copolymers in strongly selective solvents. The ionic conductivity of the concentrated PS-PEO/[EMI][TFSI] solutions was measured via impedance spectroscopy, and ranged from 1 x 10{sup -7} to 1 x 10{sup -3} S/cm at temperatures from 25-100 C. Additionally, the ionic conductivity of the solutions was found to increase with both ionic liquid concentration and molecular weight of the PEO blocks. The ionic conductivity of PEO homopolymer/[EMI][TFSI] solutions was also measured in order to compare the conductivity of the PS-PEO solutions to the expected limit for a lamellar sample with randomly oriented microstructure grains.

  13. Behaviour of Fe4O5-Mg2Fe2O5 solid solutions and their relation to coexisting Mg-Fe silicates and oxide phases

    Science.gov (United States)

    Uenver-Thiele, Laura; Woodland, Alan B.; Miyajima, Nobuyoshi; Ballaran, Tiziana Boffa; Frost, Daniel J.

    2018-03-01

    Experiments at high pressures and temperatures were carried out (1) to investigate the crystal-chemical behaviour of Fe4O5-Mg2Fe2O5 solid solutions and (2) to explore the phase relations involving (Mg,Fe)2Fe2O5 (denoted as O5-phase) and Mg-Fe silicates. Multi-anvil experiments were performed at 11-20 GPa and 1100-1600 °C using different starting compositions including two that were Si-bearing. In Si-free experiments the O5-phase coexists with Fe2O3, hp-(Mg,Fe)Fe2O4, (Mg,Fe)3Fe4O9 or an unquenchable phase of different stoichiometry. Si-bearing experiments yielded phase assemblages consisting of the O5-phase together with olivine, wadsleyite or ringwoodite, majoritic garnet or Fe3+-bearing phase B. However, (Mg,Fe)2Fe2O5 does not incorporate Si. Electron microprobe analyses revealed that phase B incorporates significant amounts of Fe2+ and Fe3+ (at least 1.0 cations Fe per formula unit). Fe-L2,3-edge energy-loss near-edge structure spectra confirm the presence of ferric iron [Fe3+/Fetot = 0.41(4)] and indicate substitution according to the following charge-balanced exchange: [4]Si4+ + [6]Mg2+ = 2Fe3+. The ability to accommodate Fe2+ and Fe3+ makes this potential "water-storing" mineral interesting since such substitutions should enlarge its stability field. The thermodynamic properties of Mg2Fe2O5 have been refined, yielding H°1bar,298 = - 1981.5 kJ mol- 1. Solid solution is complete across the Fe4O5-Mg2Fe2O5 binary. Molar volume decreases essentially linearly with increasing Mg content, consistent with ideal mixing behaviour. The partitioning of Mg and Fe2+ with silicates indicates that (Mg,Fe)2Fe2O5 has a strong preference for Fe2+. Modelling of partitioning with olivine is consistent with the O5-phase exhibiting ideal mixing behaviour. Mg-Fe2+ partitioning between (Mg,Fe)2Fe2O5 and ringwoodite or wadsleyite is influenced by the presence of Fe3+ and OH incorporation in the silicate phases.

  14. Exact solution for a two-phase Stefan problem with variable latent heat and a convective boundary condition at the fixed face

    Science.gov (United States)

    Bollati, Julieta; Tarzia, Domingo A.

    2018-04-01

    Recently, in Tarzia (Thermal Sci 21A:1-11, 2017) for the classical two-phase Lamé-Clapeyron-Stefan problem an equivalence between the temperature and convective boundary conditions at the fixed face under a certain restriction was obtained. Motivated by this article we study the two-phase Stefan problem for a semi-infinite material with a latent heat defined as a power function of the position and a convective boundary condition at the fixed face. An exact solution is constructed using Kummer functions in case that an inequality for the convective transfer coefficient is satisfied generalizing recent works for the corresponding one-phase free boundary problem. We also consider the limit to our problem when that coefficient goes to infinity obtaining a new free boundary problem, which has been recently studied in Zhou et al. (J Eng Math 2017. https://doi.org/10.1007/s10665-017-9921-y).

  15. Linearization-based method for solving a multicomponent diffusion phase-field model with arbitrary solution thermodynamics

    Science.gov (United States)

    Welland, M. J.; Tenuta, E.; Prudil, A. A.

    2017-06-01

    This article describes a phase-field model for an isothermal multicomponent, multiphase system which avoids implicit interfacial energy contributions by starting from a grand potential formulation. A method is developed for incorporating arbitrary forms of the equilibrium thermodynamic potentials in all phases to determine an explicit relationship between chemical potentials and species concentrations. The model incorporates variable densities between adjacent phases, defect migration, and dependence of internal pressure on object dimensions ranging from the macro- to nanoscale. A demonstrative simulation of an overpressurized nanoscopic intragranular bubble in nuclear fuel migrating to a grain boundary under kinetically limited vacancy diffusion is shown.

  16. Throughput-Based Traffic Steering in LTE-Advanced HetNet Deployments

    DEFF Research Database (Denmark)

    Gimenez, Lucas Chavarria; Kovacs, Istvan Z.; Wigard, Jeroen

    2015-01-01

    The objective of this paper is to propose traffic steering solutions that aim at optimizing the end-user throughput. Two different implementations of an active mode throughput-based traffic steering algorithm for Heterogeneous Networks (HetNet) are introduced. One that always forces handover...... of the active users towards the cell offering the highest throughput, and a second scheme that aims at maximizing the systems sum throughput. Results show that the first option brings the best performance at the cost of more than three handovers per user per second for high-load cases. The second option offers...... slightly lower traffic steering gains at a considerably lower cost in terms of number of handovers. The gain in terms of increased average session throughput for the second option equals 32% at low-load, 18% at medium-load, and 7% at high-load conditions. The gain in the fifth percentile user session...

  17. Development and validation of a high-throughput micro solid-phase extraction method coupled with ultra-high-performance liquid chromatography-quadrupole time-of-flight mass spectrometry for rapid identification and quantification of phenolic metabolites in human plasma and urine.

    Science.gov (United States)

    Feliciano, Rodrigo P; Mecha, Elsa; Bronze, Maria R; Rodriguez-Mateos, Ana

    2016-09-16

    A rapid and high-throughput micro-solid phase extraction (μ-SPE) method coupled with ultra-high-performance liquid chromatography-quadrupole time-of-flight mass spectrometry (UHPLC Q-TOF MS) analysis was optimized and validated for the quantification of 67 (poly)phenol metabolites in human plasma and urine using authentic standards. The method was fully validated in terms of specificity, linearity, method detection limit (MDL), method quantification limit (MQL), repeatability, intra- and inter-day precision, accuracy and matrix effects. The method proved to be specific and results showed linearity of responses for all compounds, with MDL ranging between 0.04nM and 86nM in plasma and between 0.01nM and 136nM in urine. MQL ranged between 0.14nM and 286nM in plasma and between 0.03nM and 465nM in urine. Repeatability varied between 1.7 and 9.2% in plasma and between 2.2% and 10.4% in urine. Median precision values of 8.7 and 11.5% (intra-day), and 10.8% and 10.0% (inter-day) were obtained in plasma and urine, respectively. The median recovery was 89% in both biological matrices. Matrix effects were determined and median values of -1.2% and -6.8% in plasma and urine were obtained. After method validation, 49 and 57 compounds, including phase II and gut microbial metabolites, were quantified in plasma and urine, respectively, following cranberry juice consumption. This methodology can be applied to large-scale human dietary intervention trials allowing for high sample throughput. Copyright © 2016. Published by Elsevier B.V.

  18. High-Throughput Thermodynamic Modeling and Uncertainty Quantification for ICME

    Science.gov (United States)

    Otis, Richard A.; Liu, Zi-Kui

    2017-05-01

    One foundational component of the integrated computational materials engineering (ICME) and Materials Genome Initiative is the computational thermodynamics based on the calculation of phase diagrams (CALPHAD) method. The CALPHAD method pioneered by Kaufman has enabled the development of thermodynamic, atomic mobility, and molar volume databases of individual phases in the full space of temperature, composition, and sometimes pressure for technologically important multicomponent engineering materials, along with sophisticated computational tools for using the databases. In this article, our recent efforts will be presented in terms of developing new computational tools for high-throughput modeling and uncertainty quantification based on high-throughput, first-principles calculations and the CALPHAD method along with their potential propagations to downstream ICME modeling and simulations.

  19. Phase equilibria of methane and carbon dioxide clathrate hydrates in the presence of (methanol + MgCl2) and (ethylene glycol + MgCl2) aqueous solutions

    International Nuclear Information System (INIS)

    Sami, Nagham Amer; Das, Kousik; Sangwai, Jitendra S.; Balasubramanian, N.

    2013-01-01

    Highlights: • Hydrate dissociation conditions for CH 4 and CO 2 in the presence of pure water/inhibitor aqueous solution are reported. • The inhibitors include: methanol + MgCl 2 and ethylene glycol + MgCl 2 . • An isochoric pressure-search method was used in all the experimental data measurements. • The aqueous solutions shift the equilibrium data to high pressure/low temperature. • The aqueous solutions containing methanol has more inhibition effect than ethylene glycol. -- Abstract: In this work, the experimental data for the equilibrium conditions of methane and carbon dioxide clathrate hydrates in the presence of (0.1 mass fraction methanol + 0.03, 0.1 mass fraction MgCl 2 ) and (0.1, 0.2 mass fraction ethylene glycol + 0.1 mass fraction MgCl 2 ) aqueous solutions at different temperature and pressure range 263.74 to 280.54 K and 0.98 to 8.02 MPa, respectively and for various concentrations of inhibitors are reported, which is not available in open literature. The equilibrium pressure–temperature curves were generated using an isochoric pressure-search method. The experimental results of methane and carbon dioxide clathrate hydrates in the presence of pure water and the above mentioned aqueous inhibitor solutions are compared with some selected experimental data from the literature in the presence of pure water, single glycol, alcohol or salt aqueous solutions to validate the experimental result and to show the inhibition effects of the aqueous solutions used in this work. The results show that the phase equilibrium of the quaternary system (H 2 O + ethylene glycol/methanol + CH 4 /CO 2 + MgCl 2 ) is shifted to higher pressures/lower temperatures compared to the phase equilibrium of pure CH 4 /CO 2 due to the inhibition effect. Also, it has been observed that the quaternary system containing methanol has a more inhibition effect than the quaternary system containing ethylene glycol at the same mass fraction of the inhibitor in the aqueous solution

  20. Modelling of retention of pesticides in reversed-phase high-performance liquid chromatography: Quantitative structure-retention relationships based on solute quantum-chemical descriptors and experimental (solvatochromic and spin-probe) mobile phase descriptors

    International Nuclear Information System (INIS)

    D'Archivio, Angelo Antonio; Ruggieri, Fabrizio; Mazzeo, Pietro; Tettamanti, Enzo

    2007-01-01

    A quantitative structure-retention relationship (QSRR) analysis based on multilinear regression (MLR) and artificial neural networks (ANNs) is carried out to model the combined effect of solute structure and eluent composition on the retention behaviour of pesticides in isocratic reversed-phase high-performance liquid chromatography (RP-HPLC). The octanol-water partition coefficient and four quantum chemical descriptors (the total dipole moment, the mean polarizability, the anisotropy of the polarizability and a descriptor of hydrogen-bonding based on the atomic charges on acidic and basic chemical functionalities) are considered as solute descriptors. In order to identify suitable mobile phase descriptors, encoding composition-dependent properties of both methanol- and acetonitrile-containing mobile phases, the Kamlet-Taft solvatochromic parameters (polarity-dipolarity, hydrogen-bond acidity and hydrogen-bond basicity, π * , α and β, respectively) and the 14 N hyperfine-splitting constant (a N ) of a spin-probe dissolved in the eluent are examined. A satisfactory description of mobile phase properties influencing the solute retention is provided by a N and β or alternatively π * and β. The two seven-parameter models resulting from combination of a N and β, or π * and β, with the solute descriptors were tested on a set of 26 pesticides representative of 10 different chemical classes in a wide range of mobile phase composition (30-60% (v/v) water-methanol and 30-70% (v/v) water-acetonitrile). Within the explored experimental range, the acidity of the eluent, as quantified by α, is almost constant, and this parameter is in fact irrelevant. The results reveal that a N and π * , that can be considered as interchangeable mobile phase descriptors, are the most influent variables in the respective models. The predictive ability of the proposed models, as tested on an external data set, is quite good (Q 2 close to 0.94) when a MLR approach is used, but the

  1. Towards building a robust computational framework to simulate multi-physics problems - a solution technique for three-phase (gas-liquid-solid) interactions

    Science.gov (United States)

    Zhang, Lucy

    In this talk, we show a robust numerical framework to model and simulate gas-liquid-solid three-phase flows. The overall algorithm adopts a non-boundary-fitted approach that avoids frequent mesh-updating procedures by defining independent meshes and explicit interfacial points to represent each phase. In this framework, we couple the immersed finite element method (IFEM) and the connectivity-free front tracking (CFFT) method that model fluid-solid and gas-liquid interactions, respectively, for the three-phase models. The CFFT is used here to simulate gas-liquid multi-fluid flows that uses explicit interfacial points to represent the gas-liquid interface and for its easy handling of interface topology changes. Instead of defining different levels simultaneously as used in level sets, an indicator function naturally couples the two methods together to represent and track each of the three phases. Several 2-D and 3-D testing cases are performed to demonstrate the robustness and capability of the coupled numerical framework in dealing with complex three-phase problems, in particular free surfaces interacting with deformable solids. The solution technique offers accuracy and stability, which provides a means to simulate various engineering applications. The author would like to acknowledge the supports from NIH/DHHS R01-2R01DC005642-10A1 and the National Natural Science Foundation of China (NSFC) 11550110185.

  2. The salting-out effect and phase separation in aqueous solutions of tri-sodium citrate and 1-butyl-3-methylimidazolium bromide

    Energy Technology Data Exchange (ETDEWEB)

    Sadeghi, Rahmat, E-mail: rsadeghi@uok.ac.i [Department of Chemistry, University of Kurdistan, Sanandaj (Iran, Islamic Republic of); Golabiazar, Roonak [Department of Chemistry, University of Kurdistan, Sanandaj (Iran, Islamic Republic of); Shekaari, Hemayat [Department of Chemistry, Faculty of Science, University of Mohaghegh Ardabili, Ardabil (Iran, Islamic Republic of)

    2010-04-15

    The aim of this work is to obtain further evidence about the salting-out effect produced by the addition of tri-sodium citrate to aqueous solutions of water miscible ionic liquid 1-butyl-3-methylimidazolium bromide ([C{sub 4}mim][Br]) by evaluating the effect of tri-sodium citrate on the thermodynamic properties of aqueous solutions of this ionic liquid. Experimental measurements of density and sound velocity at different temperatures ranging from (288.15 to 308.15) K, the refractive index at 308.15 K and the liquid-liquid phase diagram at different temperatures ranging from (288.15 to 338.15) K for aqueous solutions containing 1-butyl-3-methylimidazolium bromide ([C{sub 4}mim][Br]) and tri-sodium citrate (Na{sub 3}Cit) are taken. The apparent molar volume of transfer of [C{sub 4}mim][Br] from water to aqueous solutions of Na{sub 3}Cit have positive values and it increases by increasing salt molality. Although at high IL molality, the apparent molar isentropic compressibility shows similar behaviour with that of the apparent molar volume. However at low concentrations of IL, the apparent molar isentropic compressibility of transfer of [C{sub 4}mim][Br] from water to aqueous solutions of Na{sub 3}Cit have negative values. The effects of temperature and the addition of Na{sub 3}Cit and [C{sub 4}mim][Br] on the liquid-liquid phase diagram of the investigated system have been studied. It was found that an increase in temperature caused the expansion of the one-phase region. The presence of Na{sub 3}Cit triggers a salting-out effect, leading to significant upward shifts of the liquid-liquid de-mixing temperatures of the system. The effect of temperature on the phase-forming ability in the system investigated has been studied based on a salting-out coefficient obtained from fitting the binodal values to a Setschenow-type equation for each temperature. Based on cloud point values, the energetics of the clouding process have been estimated and it was found that both of

  3. The salting-out effect and phase separation in aqueous solutions of tri-sodium citrate and 1-butyl-3-methylimidazolium bromide

    International Nuclear Information System (INIS)

    Sadeghi, Rahmat; Golabiazar, Roonak; Shekaari, Hemayat

    2010-01-01

    The aim of this work is to obtain further evidence about the salting-out effect produced by the addition of tri-sodium citrate to aqueous solutions of water miscible ionic liquid 1-butyl-3-methylimidazolium bromide ([C 4 mim][Br]) by evaluating the effect of tri-sodium citrate on the thermodynamic properties of aqueous solutions of this ionic liquid. Experimental measurements of density and sound velocity at different temperatures ranging from (288.15 to 308.15) K, the refractive index at 308.15 K and the liquid-liquid phase diagram at different temperatures ranging from (288.15 to 338.15) K for aqueous solutions containing 1-butyl-3-methylimidazolium bromide ([C 4 mim][Br]) and tri-sodium citrate (Na 3 Cit) are taken. The apparent molar volume of transfer of [C 4 mim][Br] from water to aqueous solutions of Na 3 Cit have positive values and it increases by increasing salt molality. Although at high IL molality, the apparent molar isentropic compressibility shows similar behaviour with that of the apparent molar volume. However at low concentrations of IL, the apparent molar isentropic compressibility of transfer of [C 4 mim][Br] from water to aqueous solutions of Na 3 Cit have negative values. The effects of temperature and the addition of Na 3 Cit and [C 4 mim][Br] on the liquid-liquid phase diagram of the investigated system have been studied. It was found that an increase in temperature caused the expansion of the one-phase region. The presence of Na 3 Cit triggers a salting-out effect, leading to significant upward shifts of the liquid-liquid de-mixing temperatures of the system. The effect of temperature on the phase-forming ability in the system investigated has been studied based on a salting-out coefficient obtained from fitting the binodal values to a Setschenow-type equation for each temperature. Based on cloud point values, the energetics of the clouding process have been estimated and it was found that both of entropy and enthalpy are the driving forces

  4. Numerical solution of one-dimensional transient, two-phase flows with temporal fully implicit high order schemes: Subcooled boiling in pipes

    Energy Technology Data Exchange (ETDEWEB)

    López, R., E-mail: ralope1@ing.uc3m.es; Lecuona, A., E-mail: lecuona@ing.uc3m.es; Nogueira, J., E-mail: goriba@ing.uc3m.es; Vereda, C., E-mail: cvereda@ing.uc3m.es

    2017-03-15

    Highlights: • A two-phase flows numerical algorithm with high order temporal schemes is proposed. • Transient solutions route depends on the temporal high order scheme employed. • ESDIRK scheme for two-phase flows events exhibits high computational performance. • Computational implementation of the ESDIRK scheme can be done in a very easy manner. - Abstract: An extension for 1-D transient two-phase flows of the SIMPLE-ESDIRK method, initially developed for incompressible viscous flows by Ijaz is presented. This extension is motivated by the high temporal order of accuracy demanded to cope with fast phase change events. This methodology is suitable for boiling heat exchangers, solar thermal receivers, etc. The methodology of the solution consist in a finite volume staggered grid discretization of the governing equations in which the transient terms are treated with the explicit first stage singly diagonally implicit Runge-Kutta (ESDIRK) method. It is suitable for stiff differential equations, present in instant boiling or condensation processes. It is combined with the semi-implicit pressure linked equations algorithm (SIMPLE) for the calculation of the pressure field. The case of study consists of the numerical reproduction of the Bartolomei upward boiling pipe flow experiment. The steady-state validation of the numerical algorithm is made against these experimental results and well known numerical results for that experiment. In addition, a detailed study reveals the benefits over the first order Euler Backward method when applying 3rd and 4th order schemes, making emphasis in the behaviour when the system is subjected to periodic square wave wall heat function disturbances, concluding that the use of the ESDIRK method in two-phase calculations presents remarkable accuracy and computational advantages.

  5. Three-dimensional electron diffraction as a complementary technique to powder X-ray diffraction for phase identification and structure solution of powders

    Directory of Open Access Journals (Sweden)

    Yifeng Yun

    2015-03-01

    Full Text Available Phase identification and structure determination are important and widely used techniques in chemistry, physics and materials science. Recently, two methods for automated three-dimensional electron diffraction (ED data collection, namely automated diffraction tomography (ADT and rotation electron diffraction (RED, have been developed. Compared with X-ray diffraction (XRD and two-dimensional zonal ED, three-dimensional ED methods have many advantages in identifying phases and determining unknown structures. Almost complete three-dimensional ED data can be collected using the ADT and RED methods. Since each ED pattern is usually measured off the zone axes by three-dimensional ED methods, dynamic effects are much reduced compared with zonal ED patterns. Data collection is easy and fast, and can start at any arbitrary orientation of the crystal, which facilitates automation. Three-dimensional ED is a powerful technique for structure identification and structure solution from individual nano- or micron-sized particles, while powder X-ray diffraction (PXRD provides information from all phases present in a sample. ED suffers from dynamic scattering, while PXRD data are kinematic. Three-dimensional ED methods and PXRD are complementary and their combinations are promising for studying multiphase samples and complicated crystal structures. Here, two three-dimensional ED methods, ADT and RED, are described. Examples are given of combinations of three-dimensional ED methods and PXRD for phase identification and structure determination over a large number of different materials, from Ni–Se–O–Cl crystals, zeolites, germanates, metal–organic frameworks and organic compounds to intermetallics with modulated structures. It is shown that three-dimensional ED is now as feasible as X-ray diffraction for phase identification and structure solution, but still needs further development in order to be as accurate as X-ray diffraction. It is expected that three

  6. High-throughput quality control of DMSO acoustic dispensing using photometric dye methods.

    Science.gov (United States)

    Quintero, Catherine; Tran, Kristen; Szewczak, Alexander A

    2013-08-01

    One high-throughput technology gaining widespread adoption in industry and academia is acoustic liquid dispensing, in which focused sound waves eject nanoliter-sized droplets from a solution into a recipient microplate. This technology allows for direct dispensing of small-molecule compounds or reagents dissolved in DMSO, while keeping a low final concentration of organic solvent in an assay. However, acoustic dispensing presents unique quality control (QC) challenges when measuring the accuracy and precision of small dispense volumes ranging from 2.5 to 100 nL. As part of an effort to develop a rapid and cost-effective QC method for acoustic dispensing of 100% DMSO, we implemented the first high-throughput photometric dual-dye-based QC protocol in the nanoliter volume range. This technical note validates the new photometric 100% DMSO QC method and highlights its cost-effectiveness when compared with conventional low-throughput fluorimetric QC methods. In addition, a potential software solution is described for the analysis, storage, and display of accumulated high-throughput QC data, called LabGauge. As the need for high-throughput QC grows, conventional low-throughput methods can no longer meet demand. Validated high-throughput techniques, such as the dual-dye photometric method, will need to be implemented.

  7. A family of four stages embedded explicit six-step methods with eliminated phase-lag and its derivatives for the numerical solution of the second order problems

    Science.gov (United States)

    Simos, T. E.

    2017-11-01

    A family of four stages high algebraic order embedded explicit six-step methods, for the numerical solution of second order initial or boundary-value problems with periodical and/or oscillating solutions, are studied in this paper. The free parameters of the new proposed methods are calculated solving the linear system of equations which is produced by requesting the vanishing of the phase-lag of the methods and the vanishing of the phase-lag's derivatives of the schemes. For the new obtained methods we investigate: • Its local truncation error (LTE) of the methods.• The asymptotic form of the LTE obtained using as model problem the radial Schrödinger equation.• The comparison of the asymptotic forms of LTEs for several methods of the same family. This comparison leads to conclusions on the efficiency of each method of the family.• The stability and the interval of periodicity of the obtained methods of the new family of embedded finite difference pairs.• The applications of the new obtained family of embedded finite difference pairs to the numerical solution of several second order problems like the radial Schrödinger equation, astronomical problems etc. The above applications lead to conclusion on the efficiency of the methods of the new family of embedded finite difference pairs.

  8. 1D and 2D NMR Spectroscopy of Bonding Interactions within Stable and Phase-Separating Organic Electrolyte-Cellulose Solutions.

    Science.gov (United States)

    Clough, Matthew T; Farès, Christophe; Rinaldi, Roberto

    2017-09-11

    Organic electrolyte solutions (i.e. mixtures containing an ionic liquid and a polar, molecular co-solvent) are highly versatile solvents for cellulose. However, the underlying solvent-solvent and solvent-solute interactions are not yet fully understood. Herein, mixtures of the ionic liquid 1-ethyl-3-methylimidazolium acetate, the co-solvent 1,3-dimethyl-2-imidazolidinone, and cellulose are investigated using 1D and 2D NMR spectroscopy. The use of a triply- 13 C-labelled ionic liquid enhances the signal-to-noise ratio for 13 C NMR spectroscopy, enabling changes in bonding interactions to be accurately pinpointed. Current observations reveal an additional degree of complexity regarding the distinct roles of cation, anion, and co-solvent toward maintaining cellulose solubility and phase stability. Unexpectedly, the interactions between the dialkylimidazolium ring C 2 -H substituent and cellulose become more pronounced at high temperatures, counteracted by a net weakening of acetate-cellulose interactions. Moreover, for mixtures that exhibit critical solution behavior, phase separation is accompanied by the apparent recombination of cation-anion pairs. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  9. Temperature-concentration oscillations of crystal-solution phase equilibria in the presence of trace impurities of surface-active agents

    Energy Technology Data Exchange (ETDEWEB)

    Kiryanova, E.V. [St. Petersburg State University, Crystallography Dept., 199034, University emb. 9, St. Petersburg (Russian Federation)

    2011-04-15

    Using the examples of aqueous salt solutions NaNO{sub 3}, KNO{sub 3}, RbNO{sub 3}, K{sub 2}SO{sub 4}, NaBr.2H{sub 2}O, KBr, and NH{sub 4}NO{sub 3}, it was experimentally proven that the new phenomena, i.e. temperature-concentration oscillations of crystal-solution phase equilibria detected previously in the range of 15-45 C remain in the presence of trace impurities (10{sup -4}-10{sup -3} wt. %) of ion-active organic matters. The signs of breaks transformation into pair oscillations of ''maximum-minimum'' type are established for the K{sub 2}SO{sub 4}, NaBr, KBr solutions. The efficiency of influence of trace impurities on phase equilibria sharply rises in the areas of the temperature-concentration oscillations (the saturation temperature ranges up to 10 K). The impurity efficiency is promoted by the presence of the amides in its content (as compared with the sulphates) and an increase in length of the hydrocarbon radical. The phenomenon is absent in case of an addition of ion-inactive compounds. (copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  10. Computing Liquid-Liquid Phase Equilibria: An Exercise for Understanding the Nature of False Solutions and How to Avoid Them

    Science.gov (United States)

    Olaya, Maria del Mar; Ibarra, Isabel; Reyes-Labarta, Juan A.; Serrano, Maria Dolores; Marcilla, Antonio

    2007-01-01

    An exercise to compute LLE data is presented to illustrate the problems that can arise when the isoactivity equilibrium condition is used in the LLE calculations. A much more efficient condition is obtained when isoactivity is combined with the common tangent line criterion, avoiding false solutions that correspond with very low values of the…

  11. A Well-Posed Two Phase Flow Model and its Numerical Solutions for Reactor Thermal-Fluids Analysis

    Energy Technology Data Exchange (ETDEWEB)

    Kadioglu, Samet Y. [Idaho National Lab. (INL), Idaho Falls, ID (United States); Berry, Ray [Idaho National Lab. (INL), Idaho Falls, ID (United States); Martineau, Richard [Idaho National Lab. (INL), Idaho Falls, ID (United States)

    2016-08-01

    A 7-equation two-phase flow model and its numerical implementation is presented for reactor thermal-fluids applications. The equation system is well-posed and treats both phases as compressible flows. The numerical discretization of the equation system is based on the finite element formalism. The numerical algorithm is implemented in the next generation RELAP-7 code (Idaho National Laboratory (INL)’s thermal-fluids code) built on top of an other INL’s product, the massively parallel multi-implicit multi-physics object oriented code environment (MOOSE). Some preliminary thermal-fluids computations are presented.

  12. Significant enhancement of the quantum yield of CdTe nanocrystals synthesized in aqueous phase by controlling the pH and concentrations of precursor solutions

    International Nuclear Information System (INIS)

    Li Liang; Qian Huifeng; Fang Nenghu; Ren Jicun

    2006-01-01

    In this paper, we systematically investigated the aqueous synthesis conditions of CdTe nanocrystals (QDs), and found that the pH value and the concentrations of precursors significantly affected the photoluminescence quantum yield (QY) of CdTe QDs. When the concentration of precursors (Cd) was 1.25 mM, and the pH of Cd precursors solution was about 8.0, CdTe QDs with high QY up to 40-67% were successfully prepared in aqueous phase. Moreover, these high luminescent QDs showed excellent stabilities in aqueous phases, and their luminescence was nearly independent of the pH of the colloid solution. The XPS and XRD characterizations implied that the high luminescence of the QDs synthesized at lower pH was possibly attributed to the formation of the thicker shell (cadmium-3-mercaptopropionic acid complexes) on particles surface, which not only decreased the traps on QDs surface, but also acted as a steric barrier to control the kinetics of QDs growth and led to the formation of a better surface structure. Our modification of conventional aqueous synthesis dramatically improved the QY of the prepared CdTe QDs, and it will become an attractive alternative to the synthesis of QDs in organic phase

  13. NMR study on polymer-solvent interactions during temperature-induced phase separation in aqueous polymer solutions

    Czech Academy of Sciences Publication Activity Database

    Spěváček, Jiří; Hanyková, L.

    2007-01-01

    Roč. 251, č. 1 (2007), s. 72-80 ISSN 1022-1360. [International Conference on Polymer-Solvent Complexes and Intercalates /6./. Manchester, 29.08.2006-01.09.2006] Institutional research plan: CEZ:AV0Z40500505 Keywords : hydration * NMR * phase separation Subject RIV: CD - Macromolecular Chemistry Impact factor: 0.913, year: 2005

  14. Bridging the gap between selection decisions of facade systems at the early design phase: Issues, challenges and solutions

    Directory of Open Access Journals (Sweden)

    Mohamad Kassema

    2015-11-01

    Full Text Available Building facade has a significant impact on the environmental and economic performance of buildings and projects. The specification of their elements at the early design phase depends on numerous technical, environmental and economic factors and involves several stakeholders. The procurement and delivery of the facade work package from the early design phase, through detailed design and manufacture, to installation is a process with several inherent risk factors due to the involved cost, technical and engineering complexities and its position on the critical path in all projects. This research investigates the process of selection and specification of building facade elements at the early design phases with the overarching aim of identifying the issues affecting specification decisions, their root causes and impact on projects. The research utilizes a mixed research approach which combines a retrospective case study and an industry survey as two research methods that build on each other. The findings suggest that the complexity of specification at the early design phases is exacerbated by factors such as the inadequate technical knowledge of stakeholders involved in the decision making process, the non-involvement of building facade consultants, the late involvement of specialist facade subcontractors, and in a few cases by some commercial exclusivity agreements that restricts specification decisions. 

  15. Intermediate Phase Study on YBCO Films Coated by Precursor Solutions With F/Ba Atomic Ratio of 2

    DEFF Research Database (Denmark)

    Wu, W.; Feng, F.; Zhao, Y.

    2016-01-01

    infrared studies. The intermediate phase evolution prior to the end of the sintering stage is also investigated by X-ray diffractometry and scanning electron microscopy. Liquid-like structures are observed, which are proposed to be responsible for the film densification in the early stage of YBCO formation...

  16. Shear-Induced Phase Separation in Aqueous Polymer Solutions: Temperature-Sensitive Microgels and Linear Polymer Chains

    NARCIS (Netherlands)

    Stieger, M.A.; Richtering, W.

    2003-01-01

    The influence of shear flow on the phase separation of aqueous poly(N-isopropylacrylamide) (PNiPAM) microgel suspensions was investigated by means of rheo-turbidity and rheo-small angle neutron scattering (rheo-SANS) and compared to the behavior of linear PNiPAM macromolecules. The rheological

  17. Influence of Proton and Salt Concentration on the Chromonic Liquid Crystal Phase Diagram of Disodium Cromoglycate Solutions: Prospects and Limitations of a Host for DNA Nanostructures.

    Science.gov (United States)

    Zhang, Bingru; Kitzerow, Heinz-S

    2016-03-31

    Lyotropic chromonic liquid crystals have recently been suggested for use as a self-organized host for dispersing and aligning self-organized DNA origami nanostructures. However, an appropriate pH value and a suitable cation concentration are necessary to stabilize such nanostructures and to avoid unfolding of the DNA. The present study shows that the nematic and columnar liquid crystal phases appearing in aqueous solutions of disodium cromoglycate are robust against the replacement of deionized water by a neutral or alkaline buffer solution. However, disodium cromoglycate precipitates when an acidic buffer is used or when the concentration of magnesium cations exceeds a critical concentration of about 0.6-0.7 mmol/L.

  18. Isolation of adenine salts in the gas phase from a liquid beam of aqueous solutions by IR laser irradiation

    Science.gov (United States)

    Kohno, J.-Y.; Mafuné, F.; Kondow, T.

    2002-09-01

    A continuous liquid flow in a vacuum (a liquid beam) of an aqueous solution of adenine salt containing hydrochloric acid or sodium hydroxide was irradiated with an intense pulsed IR laser at 3 μm, which is resonant to a vibrational mode related to the OH stretch vibration of H2O. Neutral species isolated into the vacuum were ionized by a pulsed UV laser at 270 nm, and the product ions were mass-analyzed by a time-of-flight mass spectrometer. It is found that AH2^{2+}{\\cdot}2Cl^- and [ A iH] ^{i-}{\\cdot} iNa^+ (i=1 3) are isolated in the vacuum from the aqueous acidic and alkaline solutions, respectively, under irradiation of the IR laser, and undergo four-photon ionization involving decomposition and proton transfer of the intermediate species under irradiation of the UV laser.

  19. High-throughput spectrometer designs in a compact form-factor: principles and applications

    Science.gov (United States)

    Norton, S. M.

    2013-05-01

    Many compact, portable Raman spectrometers have entered the market in the past few years with applications in narcotics and hazardous material identification, as well as verification applications in pharmaceuticals and security screening. Often, the required compact form-factor has forced designers to sacrifice throughput and sensitivity for portability and low-cost. We will show that a volume phase holographic (VPH)-based spectrometer design can achieve superior throughput and thus sensitivity over conventional Czerny-Turner reflective designs. We will look in depth at the factors influencing throughput and sensitivity and illustrate specific VPH-based spectrometer examples that highlight these design principles.

  20. CFD modelling of two-phase stirred bioreaction systems by segregated solution of the Euler-Euler model

    OpenAIRE

    Elqotbi, Mohammed; Vlaev, S.D.; Montastruc, Ludovic; Nikov, Iordan

    2013-01-01

    International audience; An advanced study of a bioreactor system involving a Navier-Stokes based model has been accomplished. The model allows a more realistic impeller induced flow image to be combined with the Monod bioreaction kinetics reported previously. The time-course of gluconic acid production by Aspergillus niger strain is simulated at kinetic conditions proposed in the literature. The simulation is based on (1) a stepwise solution strategy resolving first the fluid flow field, furt...

  1. Mapper: high throughput maskless lithography

    Science.gov (United States)

    Kuiper, V.; Kampherbeek, B. J.; Wieland, M. J.; de Boer, G.; ten Berge, G. F.; Boers, J.; Jager, R.; van de Peut, T.; Peijster, J. J. M.; Slot, E.; Steenbrink, S. W. H. K.; Teepen, T. F.; van Veen, A. H. V.

    2009-01-01

    Maskless electron beam lithography, or electron beam direct write, has been around for a long time in the semiconductor industry and was pioneered from the mid-1960s onwards. This technique has been used for mask writing applications as well as device engineering and in some cases chip manufacturing. However because of its relatively low throughput compared to optical lithography, electron beam lithography has never been the mainstream lithography technology. To extend optical lithography double patterning, as a bridging technology, and EUV lithography are currently explored. Irrespective of the technical viability of both approaches, one thing seems clear. They will be expensive [1]. MAPPER Lithography is developing a maskless lithography technology based on massively-parallel electron-beam writing with high speed optical data transport for switching the electron beams. In this way optical columns can be made with a throughput of 10-20 wafers per hour. By clustering several of these columns together high throughputs can be realized in a small footprint. This enables a highly cost-competitive alternative to double patterning and EUV alternatives. In 2007 MAPPER obtained its Proof of Lithography milestone by exposing in its Demonstrator 45 nm half pitch structures with 110 electron beams in parallel, where all the beams where individually switched on and off [2]. In 2008 MAPPER has taken a next step in its development by building several tools. A new platform has been designed and built which contains a 300 mm wafer stage, a wafer handler and an electron beam column with 110 parallel electron beams. This manuscript describes the first patterning results with this 300 mm platform.

  2. Physical nature of structural and phase transformations in Cu-Al α solid solutions upon low-temperature irradiation and subsequent annealing

    Science.gov (United States)

    Petrenko, P. V.; Kulish, N. P.; Mel'nikova, N. A.; Grabovskii, Yu. E.

    2013-12-01

    Methods of X-ray diffraction analysis and measurements of residual resistivity have been used to study effects of electron irradiation in the temperature range of 250-330 K on the structural and phase state of the Cu-15 at % Al solid solution. The results obtained are explained by the presence in the Cu-Al alloys of an inhomogeneous short-range order of two types, i.e., low-temperature, α2 type; and high-temperature, γ2 type.

  3. High throughput protein production screening

    Science.gov (United States)

    Beernink, Peter T [Walnut Creek, CA; Coleman, Matthew A [Oakland, CA; Segelke, Brent W [San Ramon, CA

    2009-09-08

    Methods, compositions, and kits for the cell-free production and analysis of proteins are provided. The invention allows for the production of proteins from prokaryotic sequences or eukaryotic sequences, including human cDNAs using PCR and IVT methods and detecting the proteins through fluorescence or immunoblot techniques. This invention can be used to identify optimized PCR and WT conditions, codon usages and mutations. The methods are readily automated and can be used for high throughput analysis of protein expression levels, interactions, and functional states.

  4. A coupled two-phase shear layer/liquid film calculation method. Formulation of the physical problem and solution algorithm

    Energy Technology Data Exchange (ETDEWEB)

    Malamatenios, Ch.; Giannakoglou, K.C.; Papailou, K.D. (National Technical Univ., Athens (Greece). Lab. of Thermal Turbomachines)

    1994-06-01

    A coupled two-phase shear layer/liquid film calculation method is presented for the prediction of the simultaneous motion of a wavy liquid film and the two-phase steam flowing through it. Conservation equations, for both the shear layer and the liquid film, are cast in a compatible integral form and solved together through a space-matching technique. The system of equations resulting for both streams is enhanced through a set of semi-empirical models, appropriately modified to match the proposed method, in order to effect closure. These models deal with various physical aspects including (a) velocity profiles within the liquid film, (b) the structure of the interface and (C) any exchange of information between the two streams. Evaluation of the method is performed in cases where liquid films are developed along flat surfaces, for which measurements and/or numerical results are available. (author)

  5. A Designer Fluid for Aluminum Phase Change Devices, Vol. 1 of 3: General Inorganic Aqueous Solution (IAS) Chemistry

    Science.gov (United States)

    2016-11-17

    thermo-syphon: (a) before charge, (b) sealed by cold welder, (c) protected by J-B weld adhesive...out in wicked phase change heat transfer devices. Wen [18] used nanoparticle suspensions to successfully increase the boiling heat transfer...heat fluxes. He found that the critical axial and radial heat fluxes of the Qu tube were much larger than found for off the shelf similar size heat

  6. Fabrication of a hybrid plastic-silicon microfluidic device for high-throughput genotyping

    Science.gov (United States)

    Chartier, Isabelle; Sudor, J.; Fouillet, Yves; Sarrut, N.; Bory, C.; Gruss, A.

    2003-01-01

    The lab-on-a-chip approach has been increasingly present in biological research over the last ten years, high-throughput analyses being one of the promising utilization. The work presented here has consisted in developing an automated genotyping system based on a continuous flow analysis which integrates all the steps of the genotyping process (PCR, purification and sequencing). The genotyping device consists of a disposable hybrid silicon-plastic microfluidic chip, equipped with a permanent external, heating/cooling system, syringe-pumps based injection systems and on-line fluorescence detection. High throughput is obtained by performing the reaction in a continuous flow (1 reaction every 6min per channel) and in parallel (48 channels). We are presenting here the technical solutions developed to fabricate the hybrid silicon-plastic microfluidic device. It includes a polycarbonate substrate having 48 parallel grooves sealed by film lamination techniques to create the channels. Two different solutions for the sealing of the channels are compared in relation to their biocompatibility, fluidic behavior and fabrication process yield. Surface roughness of the surface of the channels is the key point of this step. Silicon fluidic chips are used for thermo-cycled reactions. A specific bonding technique has been developed to bond silicon chips onto the plastic part which ensures alignment and hermetic fluidic connexion. Surface coatings are studied to enhance the PCR biocompatibility and fluidic behavior of the two-phase liquid flow. We then demonstrate continuous operation over more than 20 hours of the component and validate PCR protocol on microliter samples in a continuous flow reaction.

  7. Solute hydrogen and hydride phase implications on the plasticity of zirconium and titanium alloys: a review and some recent advances.

    Science.gov (United States)

    Conforto, E; Guillot, I; Feaugas, X

    2017-07-28

    In this contribution, we propose a review of the possible implications of hydrogen on mechanical behaviour of Zr and Ti alloys with emphasis on the mechanisms of plasticity and strain hardening. Recent advances on the impact of oxygen and hydrogen on the activation volume show that oxygen content hinders creep but hydrogen partially screens this effect. Both aspects are discussed in terms of a locking-unlocking model of the screw dislocation mobility in prismatic slip. Additionally, possible extension of this behaviour is suggested for the [Formula: see text] pyramidal slip. The low hydrogen solubility in both Zr and Ti leads in many cases to hydride precipitation. The nature of these phases depends on the hydrogen content and can show crystallographic orientation relationships with the hexagonal compact structure of the alloys. Some advances on the thermal stability of these phases are illustrated and discussed in relation with the deepening of the misfit dislocations. Under tensile loading, we showed that hydrides enhance the hardening process in relation with internal stress due to strain incompatibilities between the Zr and Ti matrix and hydride phases. Different plastic yielding processes of hydrides were identified, which progressively reduce these strain incompatibilities.This article is part of the themed issue 'The challenges of hydrogen and metals'. © 2017 The Author(s).

  8. Efficacy and safety of retinol palmitate ophthalmic solution in the treatment of dry eye: a Japanese Phase II clinical trial

    Directory of Open Access Journals (Sweden)

    Toshida H

    2017-06-01

    Full Text Available Hiroshi Toshida,1 Toshinari Funaki,2 Koichi Ono,3 Nobuhito Tabuchi,4 Sota Watanabe,4 Tamotsu Seki,5 Hiroshi Otake,6 Takuji Kato,7 Nobuyuki Ebihara,8 Akira Murakami2 1Department of Ophthalmology, Juntendo University Shizuoka Hospital, Shizuoka, 2Department of Ophthalmology, Juntendo University Graduate School of Medicine, 3Department of Ophthalmology, Juntendo Tokyo Koto Geriatric Medical Center, Tokyo, 4Pharmaceutical Research Laboratories, Lion Corporation, Kanagawa, 5Tamagawa Eye Clinic, Tokyo, 6Otake Eye Clinic, Kanagawa, 7Kato Eye Clinic, Tokyo, 8Department of Ophthalmology, Juntendo University Urayasu Hospital, Chiba, Japan Purpose: The purpose of this study was to investigate the efficacy and safety of the administration of retinol palmitate (VApal ophthalmic solution (500 IU/mL for the treatment of patients with dry eye. Patients and methods: This study included 66 patients with dry eye. After a 2-week washout period, patients were randomized (1:1 into either a VApal ophthalmic solution or a placebo group, and a single drop of either solution was administered six times daily for 4 weeks. Efficacy measures were 12 subjective symptoms, rose bengal (RB and fluorescein staining scores, tear film breakup time, and tear secretion. Safety measures included clinical blood and urine analyses and adverse event recordings. Results: In comparisons of the two groups, the mean change in RB staining score from baseline was significantly lower in the VApal group at 2 and 4 weeks (P<0.05 and P<0.01, respectively. Furthermore, the fluorescein clearance rate (fluorescein staining score was significantly higher in the VApal group at 4 weeks (P<0.05. The VApal group showed a significant improvement in blurred vision at 1 and 2 weeks (P<0.01 and P<0.05, respectively, and the mean change in the total score for subjective symptoms from baseline was significantly lower in the VApal group at 1 week (P<0.05. In before- and after-intervention comparisons, the

  9. Throughput capacity of the Asbestos Conversion Unit

    International Nuclear Information System (INIS)

    Hyman, M.H.

    1996-10-01

    An engineering assessment is presented for factors that could significantly limit the throughput capacity of the Asbestos Conversion Unit. The assessment focuses mainly on volumetric throughput capacity (and related mass rate and feed density), and energy input. Important conclusions that were reached during this assessment are that the throughput is limited by feed densification capability and that the design energy input rating appears to be adequate

  10. Modelling the effect of acoustic waves on the thermodynamics and kinetics of phase transformation in a solution: Including mass transportation

    Science.gov (United States)

    Haqshenas, S. R.; Ford, I. J.; Saffari, N.

    2018-01-01

    Effects of acoustic waves on a phase transformation in a metastable phase were investigated in our previous work [S. R. Haqshenas, I. J. Ford, and N. Saffari, "Modelling the effect of acoustic waves on nucleation," J. Chem. Phys. 145, 024315 (2016)]. We developed a non-equimolar dividing surface cluster model and employed it to determine the thermodynamics and kinetics of crystallisation induced by an acoustic field in a mass-conserved system. In the present work, we developed a master equation based on a hybrid Szilard-Fokker-Planck model, which accounts for mass transportation due to acoustic waves. This model can determine the kinetics of nucleation and the early stage of growth of clusters including the Ostwald ripening phenomenon. It was solved numerically to calculate the kinetics of an isothermal sonocrystallisation process in a system with mass transportation. The simulation results show that the effect of mass transportation for different excitations depends on the waveform as well as the imposed boundary conditions and tends to be noticeable in the case of shock waves. The derivations are generic and can be used with any acoustic source and waveform.

  11. Phase relations and linear thermal expansion of cubic solid solutions in the Th1-xMxO2-x/2 (M=Eu, Gd, Dy) systems

    International Nuclear Information System (INIS)

    Mathews, M.D.; Ambekar, B.R.; Tyagi, A.K.

    2005-01-01

    Cell parameters and linear thermal expansion studies of the Th-M oxide systems with general compositions Th 1-x M x O 2-x/2 (M=Eu 3+ , Gd 3+ and Dy 3+ , 0.0= 1.5 in the ThO 2 lattice. The upper solid solubility limits of EuO 1.5 , GdO 1.5 and DyO 1.5 in the ThO 2 lattice under conditions of slow cooling from 1673K are represented as Th 0.50 Eu 0.50 O 1.75 , Th 0.60 Gd 0.40 O 1.80 and Th 0.85 Dy 0.15 O 1.925 , respectively. The linear thermal expansion (293-1123K) of MO 1.5 and their single-phase solid solutions with thoria were investigated by dilatometery. The average linear thermal expansion coefficients (α-bar ) of the compounds decrease on going from EuO 1.5 to DyO 1.5 . The values of α-bar for EuO 1.5 , GdO 1.5 and DyO 1.5 containing solid solutions showed a downward trend as a function of the dopant concentration. The linear thermal expansion (293-1473K) of the solid solutions investigated by high-temperature XRD also showed a similar trend

  12. Effect of Cu2+ ion incorporation on the phase development of ZrO2-type solid solutions during the thermal treatments

    International Nuclear Information System (INIS)

    Stefanic, Goran; Music, Svetozar; Ivanda, Mile

    2010-01-01

    The amorphous precursors of the ZrO 2 -CuO system at the ZrO 2 -rich side of the concentration range were prepared by co-precipitation from aqueous solutions of the corresponding salts. Thermal behavior of the amorphous precursors was monitored using X-ray powder diffraction, Raman spectroscopy, field emission scanning electron microscopy, energy dispersive X-ray spectrometry, differential scanning calorimetry and thermogravimetric analysis. The crystallization temperature of the amorphous precursors rose with an increase in the CuO content for ∼180 o C. Maximum solubility of Cu 2+ ions in the ZrO 2 lattice (∼23 mol%) occurs in the metastable products obtained upon crystallization of the amorphous precursors. The results of Raman spectroscopy indicate that the incorporation of Cu 2+ ions stabilize the tetragonal ZrO 2 polymorph. A precise determination of lattice parameters, using both Rietveld and Le Bail refinements of the powder diffraction patterns, showed that the axial ratio c/a in the ZrO 2 -type solid solutions with a Cu 2+ content ≥20 mol% approach 1 (formation of t''-form of tetragonal phase). The terminal solid solubility limit of Cu 2+ ions in the ZrO 2 lattice rapidly drops with an increase in treatment temperature (up to 1000 o C) that is followed by the formation of and increase in phases structurally closely related to tenorite and monoclinic ZrO 2 . Low thermal stability of the t-ZrO 2 -type phase was attributed to the reduction of the sintering temperature in the presence of CuO and a significant difference in size and shape of zirconia and tenorite particles, which prevent surface interactions.

  13. A novel numerical approach for the solution of the problem of two-phase, immiscible flow in porous media: Application to LNAPL and DNAPL

    KAUST Repository

    Salama, Amgad

    2012-06-17

    The flow of two immiscible fluids in porous media is ubiquitous particularly in petroleum exploration and extraction. The displacement of one fluid by another immiscible with it represents a very important aspect in what is called enhanced oil recovery. Another example is related to the long-term sequestration of carbon dioxide, CO2 , in deep geologic formations. In this technique, supercritical CO2 is introduced into deep saline aquifer where it displaces the hosting fluid. Furthermore, very important classes of contaminants that are very slightly soluble in water and represent a huge concern if they get introduced to groundwater could basically be assumed immiscible. These are called light non-aqueous phase liquids (LNAPL) and dense non-aqueous phase liquids (DNAPL). All these applications necessitate that efficient algorithms be developed for the numerical solution of these problems. In this work we introduce the use of shifting matrices to numerically solving the problem of two-phase immiscible flows in the subsurface. We implement the cell-center finite difference method which discretizes the governing set of partial differential equations in conservative manner. Unlike traditional solution methodologies, which are based on performing the discretization on a generic cell and solve for all the cells within a loop, in this technique, the cell center information for all the cells are obtained all at once without loops using matrix oriented operations. This technique is significantly faster than the traditional looping algorithms, particularly for larger systems when coding using languages that require repeating interpretation each time a loop is called like Mat Lab, Python and the like. We apply this technique to the transport of LNAPL and DNAPL into a rectangular domain.

  14. Speciation of ruthenium in organic TBP/TPH organic phases: a study about acidity of nitric solutions

    Energy Technology Data Exchange (ETDEWEB)

    Lefebvre, C.; Dumas, T.; Charbonnel, M.C. [CEA, Centre de Marcoule, DEN/DRCP/SMCS/LILA, Bat. 181, BP 17171, 30207 Bagnols-sur-Ceze (France); Solari, P.L. [Synchrotron SOLEIL, L' Orme des Merisiers, BP 48, St Aubin, 91192 Gif-sur-Yvette (France)

    2016-07-01

    Ruthenium extraction with uranium and plutonium during the reprocessing of nuclear used fuel is an important element to follow because its presence leads to a decrease of the decontamination factors and causes enhanced radiolysis of the solvent. A study was carried out on the speciation of ruthenium in both aqueous and organic phases by complementary spectroscopic techniques such as Fourier Transform Infrared spectroscopy (FTIR) and X-ray absorption spectroscopy. The results show a different Ru extraction behavior depending on the initial HNO{sub 3} conditions (1 M - 4 M). It also provides evidence of a second shell TBP-Ru complexation. By providing a better understanding of the ruthenium extraction mechanism, this study will help to support the modeling of related processes.

  15. NH+-F hydrogen bonding in a fluorinated "proton sponge" derivative: integration of solution, solid-state, gas-phase, and computational studies.

    Science.gov (United States)

    Scerba, Michael T; Leavitt, Christopher M; Diener, Matthew E; DeBlase, Andrew F; Guasco, Timothy L; Siegler, Maxime A; Bair, Nathaniel; Johnson, Mark A; Lectka, Thomas

    2011-10-07

    We report detailed studies on the characterization of an intramolecular NH-F hydrogen bond formed within a fluorinated "proton sponge" derivative. An ammonium ion, generated from 8-fluoro-N,N-dimethylnaphthalen-1-amine, serves as a charged hydrogen bond donor to a covalently bound fluorine appropriately positioned on the naphthalene skeleton. Potentiometric titrations of various N,N-dimethylnaphthalen-1-amines demonstrate a significant increase in basicity when hydrogen bonding is possible. X-ray crystallography reveals that NH-F hydrogen bonding in protonated 8-fluoro-N,N-dimethylnaphthalen-1-amine is heavily influenced by ion pairing in the solid state; bifurcated and trifurcated hydrogen bonds are formed depending on the counterion utilized. Compelling evidence of hydrogen bonding in the 8-fluoro-N,N-dimethylnaphthyl-1-ammonium cation is provided by gas-phase cryogenic vibrational photodissociation spectroscopy. Solution-phase infrared spectroscopy provides complementary results, and the frequencies of the N-H stretching mode in both phases are in excellent agreement with the computed vibrational spectra. NMR analysis of protonated 8-fluoro-N,N-dimethylnaphthalen-1-amine demonstrates significant H-F coupling between the N-H hydrogen and fluorine that cannot be attributed to long-range, through-bond interactions; the couplings correlate favorably with calculated values. The results obtained from these experiments are congruent with the formation of an NH-F hydrogen bond upon protonation of 8-fluoro-N,N-dimethylnaphthalen-1-amine.

  16. Pushing the limits of sulfur SAD phasing: de novo structure solution of the N-terminal domain of the ectodomain of HCV E1

    Energy Technology Data Exchange (ETDEWEB)

    El Omari, Kamel; Iourin, Oleg; Kadlec, Jan [University of Oxford, Oxford OX3 7BN (United Kingdom); Fearn, Richard; Hall, David R. [Diamond Light Source Ltd, Diamond House, Harwell Science and Innovation Campus, Didcot OX11 0DE (United Kingdom); Harlos, Karl [University of Oxford, Oxford OX3 7BN (United Kingdom); Grimes, Jonathan M.; Stuart, David I., E-mail: dave@strubi.ox.ac.uk [University of Oxford, Oxford OX3 7BN (United Kingdom); Diamond Light Source Ltd, Diamond House, Harwell Science and Innovation Campus, Didcot OX11 0DE (United Kingdom)

    2014-08-01

    The sulfur SAD phasing method was successfully used to determine the structure of the N-terminal domain of HCV E1 from low-resolution diffracting crystals by combining data from 32 crystals. Single-wavelength anomalous dispersion of S atoms (S-SAD) is an elegant phasing method to determine crystal structures that does not require heavy-atom incorporation or selenomethionine derivatization. Nevertheless, this technique has been limited by the paucity of the signal at the usual X-ray wavelengths, requiring very accurate measurement of the anomalous differences. Here, the data collection and structure solution of the N-terminal domain of the ectodomain of HCV E1 from crystals that diffracted very weakly is reported. By combining the data from 32 crystals, it was possible to solve the sulfur substructure and calculate initial maps at 7 Å resolution, and after density modication and phase extension using a higher resolution native data set to 3.5 Å resolution model building was achievable.

  17. Improved dielectric constant and breakdown strength of γ-phase dominant super toughened polyvinylidene fluoride/TiO2nanocomposite film: an excellent material for energy storage applications and piezoelectric throughput.

    Science.gov (United States)

    Alam, Md Mehebub; Ghosh, Sujoy Kumar; Sarkar, Debabrata; Sen, Shrabanee; Mandal, Dipankar

    2017-01-06

    Titanium dioxide (TiO 2 ) nanoparticles (NPs) embedded γ-phase containing polyvinylidene fluoride (PVDF) nanocomposite (PNC) film turns to an excellent material for energy storage application due to an increased dielectric constant (32 at 1 kHz), enhanced electric breakdown strength (400 MV m -1 ). It also exhibits a high energy density of 4 J cm -3 which is 25 times higher than that of virgin PVDF. 98% of the electroactive γ-phase has been acheived by the incorporation of TiO 2 NPs and the resulting PNC behaves like a super-toughened material due to a dramatic improvement (more than 80%) in the tensile strength. Owing to their electroactive nature and extraordinary mechanical properties, PNC films have a strong ability to fabricate the piezoelectric nanogenerators (PNGs) that have recently been an area of focus regarding mechanical energy harvesting. The feasibility of piezoelectric voltage generation from PNGs is demostrated under the rotating fan that also promises further utility such as rotational speed (RPM) determination.

  18. In situ optical and Raman spectroscopic observations of the effects of pressure and fluid composition on liquid-liquid phase separation in aqueous cadmium sulfate solutions (≤400 °C, 50 MPa) with geological and geochemical implications

    Science.gov (United States)

    Wan, Ye; Wang, Xiaolin; Hu, Wenxuan; Chou, I.-Ming; Wang, Xiaoyu; Chen, Ying; Xu, Zhimin

    2017-08-01

    This study presents the first description of liquid-liquid phase separation in a vapor-saturated CdSO4 solution at temperatures above 222.2 °C in fused silica capillary tubing, in which a sulfate-rich liquid (Srich) phase separates from an initially homogeneous aqueous solution and coexists with the remaining sulfate-poor liquid (Spoor) phase and a vapor phase. This phase behavior is characterized by a lower critical solution temperature (∼222.2 °C), which is a macroscale property of polymer mixtures. In situ Raman spectroscopy shows an increase in Cd2+-SO42- associations with increasing temperature, especially in the immiscible Srich phase. Phase behavior observations and in situ Raman spectroscopic analyses confirm our previous conclusion that strong ion associations are responsible for the liquid-liquid phase separation in inorganic solutions. The effects of pressure and the fluid composition on liquid-liquid phase separation are also investigated. The temperature of liquid-liquid phase separation increases almost linearly with pressure at a rate of ∼0.5 °C/MPa and decreases with the addition of methanol. Both decreases in pressure and increases in the methanol concentration decrease the dielectric constant of the solutions, favoring the Cd2+-SO42- interaction and thus liquid-liquid phase separation. The capillary size also exerts a strong influence on liquid-liquid phase separation because the immiscible Srich phase is more stable in fused silica capillary tubing with an inner diameter of ≤300 μm. Therefore, liquid-liquid phase separation can occur in hydrothermal fluids hosted in porous rocks/sediments, especially those that are rich in low-dielectric-constant components and/or at low pressures. Liquid-liquid phase separation may play an important role in the formation of Mississippi-valley-type ore deposits because the ore-forming fluids are enriched in low-dielectric-constant components. The occurrence of liquid-liquid phase separation can promote

  19. Ocular comfort assessment of lifitegrast ophthalmic solution 5.0% in OPUS-3, a Phase III randomized controlled trial

    Directory of Open Access Journals (Sweden)

    Nichols KK

    2018-01-01

    Full Text Available Kelly K Nichols,1 Edward Holland,2 Melissa M Toyos,3 James H Peace,4 Parag Majmudar,5 Aparna Raychaudhuri,6 Mohamed Hamdani,6 Monica Roy,6 Amir Shojaei6 1School of Optometry, University of Alabama at Birmingham, Birmingham, AL, 2Cincinnati Eye Institute, Edgewood, KY, 3Toyos Clinic, Nashville, TN, 4United Medical Research Institute, Inglewood, CA, 5Chicago Cornea Consultants, Ltd., Hoffman Estates, IL, 6Shire, Lexington, MA, USA Purpose: To evaluate ocular comfort of lifitegrast ophthalmic solution 5.0% among patients with dry eye disease (DED in the OPUS-3 trial. Methods: OPUS-3 was a multicenter, randomized, double-masked, placebo-controlled study. Adults with DED and recent artificial tear use were randomized 1:1 (lifitegrast:placebo to ophthalmic drops twice daily for 84 days. On days 0 (baseline, 14, 42, and 84, drop comfort score (scale, 0–10; 0 = very comfortable, 10 = very uncomfortable was measured at 0, 1, 2, and 3 minutes postinstillation. If the score was >3 at 3 minutes, assessment was repeated at 5, 10, and 15 minutes until score ≤3. Ocular treatment-emergent adverse events (TEAEs were assessed. Results: Overall, 711 participants were randomized (n=357 received lifitegrast; n=354 received placebo. Drop comfort scores for lifitegrast-treated participants improved within 3 minutes of instillation (mean scores on day 84 for both study and fellow eyes: instillation: lifitegrast, 3.4, placebo, 1.0; 3 minutes: lifitegrast, 1.5, placebo, 0.7. The majority (64%–66% of participants had scores <3 within 3 minutes postinstillation on days 14, 42, and 84. In participants with scores >3 at 3 minutes, the mean score in the lifitegrast group was similar to or better than that in the placebo group at 5, 10, or 15 minutes postinstillation. Lifitegrast appeared to be well tolerated, with ocular TEAEs rarely leading to discontinuation. Conclusion: In OPUS-3, lifitegrast appeared to be well tolerated and drop comfort scores approached placebo

  20. Comparison of iterative methods and preconditioners for the solution of miscible two-phase flow in heterogeneous porous media

    Science.gov (United States)

    Büsing, Henrik

    2014-05-01

    The geological sequestration of CO2 is considered as one option to mitigate anthropogenic effects on climate change. To describe the behavior of CO2 underground we consider mass balance equations for the two phases, CO2 and brine, which include the dissolution of CO2 into the brine phase and of H2O into the gas phase (c.f. [1]). After discretization in time with the implicit Euler method and in space with the Box method (c.f. [2]), we end up with a nonlinear system of equations. Newton's method is used to solve these systems, where the required Jacobians are obtained by automatic differentiation (AD) (c.f. [3]). In contrast to approximate Jacobians via finite differences, AD gives exact Jacobians through a source code transformation. These exact Jacobians have the advantage that no additional errors are introduced by the derivative computation. In consequence, fewer Newton iterations are needed and a performance increase during derivative computation can be observed (c.f. [4]). During the initial stage of a CO2 sequestration scenario the movement of the CO2 plume is driven by advective and buoyancy forces. After injection is finished solubility and density driven flow become dominant. We examine the performance of different iterative solvers and preconditioners for these two stages. To this end, we consider standard ILU preconditioning with BiCGStab as iterative solver, as well as GMRES, and algebraic and geometric multigrid methods. Our test example considers, on the one hand, a homogeneous permeability distribution and, on the other hand, a heterogeneous one. In the latter case we sample a heterogeneous porosity field from a Gaussian distribution and, subsequently, derive the corresponding permeabilities after [5]. Finally, we examine to which extent the amount of dissolved CO2 depends on the heterogeneities in the reservoir. References [1] Spycher, N., Pruess, K., & Ennis-King, J., 2003. CO2-H2O mixtures in the geological sequestration of CO2. I. Assessment and

  1. Solution-Phase Conversion of Bulk Metal Oxides to Metal Chalcogenides Using a Simple Thiol-Amine Solvent Mixture.

    Science.gov (United States)

    McCarthy, Carrie L; Webber, David H; Schueller, Emily C; Brutchey, Richard L

    2015-07-13

    A thiol-amine solvent mixture is used to dissolve ten inexpensive bulk oxides (Cu2O, ZnO, GeO2, As2O3, Ag2O, CdO, SnO, Sb2O3, PbO, and Bi2O3) under ambient conditions. Dissolved oxides can be converted to the corresponding sulfides using the thiol as the sulfur source, while selenides and tellurides can be accessed upon mixing with a stoichiometric amount of dissolved selenium or tellurium. The practicality of this method is illustrated by solution depositing Sb2Se3 thin films from compound inks of dissolved Sb2O3 and selenium that give high photoelectrochemical current response. The direct band gap of the resulting material can be tuned from 1.2-1.6 eV by modulating the ink formulation to give compositionally controlled Sb2Se(3-x)S(x) alloys. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. Effect of Peritoneal Lavage with Clindamycin-Gentamicin Solution on Post-Operative Pain and Analytic Acute-Phase Reactants after Laparoscopic Sleeve Gastrectomy.

    Science.gov (United States)

    Ruiz-Tovar, Jaime; Llavero, Carolina; Muñoz, Jose Luis; Zubiaga, Lorea; Diez, Maria

    2016-06-01

    Peritoneal lavage has been proposed to remove bacterial contamination and other materials promoting bacterial proliferation and pro-inflammatory cytokines that may enhance local inflammation. The aims of this study were to evaluate the effects of peritoneal lavage with physiologic saline or an antibiotic solution (clindamycin-gentamicin) on post-operative pain and analytic acute-phase reactants and to determine the microbiologic impact of both irrigations on peritoneal contamination in patients undergoing laparoscopic sleeve gastrectomy (LSG) as a bariatric procedure. The patients were randomized into two groups: Those undergoing an intra-abdominal lavage with physiologic saline (Group 1; n = 40) and those undergoing a similar lavage with a gentamicin-clindamycin solution (Group 2; n = 40). Peritoneal contamination, post-operative pain, and analytic acute-phase reactants 24 h after surgery were investigated. The median pain score 24 h after surgery was 3.5 in Group 1 and 1.5 in Group 2 (p = 0.021). The glucose concentration (mean difference 33.1 mg/dL; p = 0.004), aspartate aminotransferase (AST) concentration (mean difference 41.8 U/L; p = 0.009), alanine aminotransferase (ALT) concentration (mean difference 34.2 U/L; p = 0.029), white blood cell count (mean difference 1930/mm(3); p = 0.029); C-reactive protein concentration (mean difference 27.3 mg/L; p = 0.036), and serum lactic acid concentration (mean difference 0.34 mg/L; p = 0.049) were significantly higher in Group 1. Peritoneal contamination also was significantly higher in Group 1 (17.5% vs 0; p = 0.006). Intra-peritoneal irrigation with a gentamicin and clindamycin solution in patients undergoing LSG leads to a reduction in post-operative pain and peritoneal contamination, less alteration of acute-phase reactants, lower blood glucose concentration, a smaller increase in liver enzymes, and a shorter hospital stay.

  3. Liquid-phase diffusion bonding: Temperature effects and solute redistribution in high temperature lead-free composite solders

    Energy Technology Data Exchange (ETDEWEB)

    Anderson, Iver [Ames Lab. and Iowa State Univ., Ames, IA (United States); Iowa State Univ., Ames, IA (United States); Choquette, Stephanie [Ames Lab. and Iowa State Univ., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)

    2015-05-17

    Liquid-phase diffusion bonding (LPDB) is being studied as the primary phenomena occurring in the development of a high temperature lead-free composite solder paste composed of gas-atomized Cu-10Ni, wt.% (Cu-11Ni, at.%) powder blended with Sn-0.7Cu-0.05Ni-0.01Ge (Sn-1.3Cu-0.1Ni-0.02Ge, at.%) Nihon-Superior SN100C solder powder. Powder compacts were used as a model system. LPDB promotes enhanced interdiffusion of the low-melting alloy matrix with the solid Cu-10Ni reinforcement powder above the matrix liquidus temperature. The initial study involved the effective intermetallic compound (IMC) compositions and microstructures that occur at varying reflow temperatures and times between 250-300°C and 30-60s, respectively. Certain reflow temperatures encourage adequate interdiffusion to form a continuous highly-conductive network throughout the composite solder joints. The diffusion of nickel, in particular, has a disperse pattern that foreshadows the possibility of a highly-conductive low-melting solder that can be successfully utilized at high temperatures.

  4. High-throughput Crystallography for Structural Genomics

    Science.gov (United States)

    Joachimiak, Andrzej

    2009-01-01

    Protein X-ray crystallography recently celebrated its 50th anniversary. The structures of myoglobin and hemoglobin determined by Kendrew and Perutz provided the first glimpses into the complex protein architecture and chemistry. Since then, the field of structural molecular biology has experienced extraordinary progress and now over 53,000 proteins structures have been deposited into the Protein Data Bank. In the past decade many advances in macromolecular crystallography have been driven by world-wide structural genomics efforts. This was made possible because of third-generation synchrotron sources, structure phasing approaches using anomalous signal and cryo-crystallography. Complementary progress in molecular biology, proteomics, hardware and software for crystallographic data collection, structure determination and refinement, computer science, databases, robotics and automation improved and accelerated many processes. These advancements provide the robust foundation for structural molecular biology and assure strong contribution to science in the future. In this report we focus mainly on reviewing structural genomics high-throughput X-ray crystallography technologies and their impact. PMID:19765976

  5. High-Throughput Screening of Heterogeneous Catalysts for the Conversion of Furfural to Bio-Based Fuel Components

    Directory of Open Access Journals (Sweden)

    Roberto Pizzi

    2015-12-01

    Full Text Available The one-pot catalytic reductive etherification of furfural to 2-methoxymethylfuran (furfuryl methyl ether, FME, a valuable bio-based chemical or fuel, is reported. A large number of commercially available hydrogenation heterogeneous catalysts based on nickel, copper, cobalt, iridium, palladium and platinum catalysts on various support were evaluated by a high-throughput screening approach. The reaction was carried out in liquid phase with a 10% w/w furfural in methanol solution at 50 bar of hydrogen. Among all the samples tested, carbon-supported noble metal catalysts were found to be the most promising in terms of productivity and selectivity. In particular, palladium on charcoal catalysts show high selectivity (up to 77% to FME. Significant amounts of furfuryl alcohol (FA and 2-methylfuran (2-MF are observed as the major by-products.

  6. Biochip for Real-Time Monitoring of Hepatitis B Virus (HBV) by Combined Loop-Mediated Isothermal Amplification and Solution-Phase Electrochemical Detection

    Science.gov (United States)

    Tien, Bui Quang; Ngoc, Nguyen Thy; Loc, Nguyen Thai; Thu, Vu Thi; Lam, Tran Dai

    2017-06-01

    Accurate in situ diagnostic tests play a key role in patient management and control of most infectious diseases. To achieve this, use of handheld biochips that implement sample handling, sample analysis, and result readout together is an ideal approach. We present herein a fluid-handling biochip for real-time electrochemical monitoring of nucleic acid amplification based on loop-mediated isothermal amplification and real-time electrochemical detection on a microfluidic platform. Intercalation between amplifying DNA and free redox probe in solution phase was used to monitor the number of DNA copies. The whole diagnostic process is completed within 70 min. Our platform offers a fast and easy tool for quantification of viral pathogens in shorter time and with limited risk of all potential forms of cross-contamination. Such diagnostic tools have potential to make a huge difference to the lives of millions of people worldwide.

  7. The Influence of the Linker Geometry in Bis(3-hydroxy-N-methyl-pyridin-2-one) Ligands on Solution-Phase Uranyl Affinity

    Energy Technology Data Exchange (ETDEWEB)

    Szigethy, Geza; Raymond, Kenneth

    2010-08-12

    Seven water-soluble, tetradentate bis(3-hydroxy-N-methyl-pyridin-2-one) (bis-Me-3,2-HOPO) ligands were synthesized that vary only in linker geometry and rigidity. Solution phase thermodynamic measurements were conducted between pH 1.6 and pH 9.0 to determine the effects of these variations on proton and uranyl cation affinity. Proton affinity decreases by introduction of the solubilizing triethylene glycol group as compared to un-substituted reference ligands. Uranyl affinity was found to follow no discernable trends with incremental geometric modification. The butyl-linked 4Li-Me-3,2-HOPO ligand exhibited the highest uranyl affinity, consistent with prior in vivo decorporation results. Of the rigidly-linked ligands, the o-phenylene linker imparted the best uranyl affinity to the bis-Me-3,2-HOPO ligand platform.

  8. Temperature induced phase transformations and microstructural changes in nanostructured FeCu solid solutions using in situ neutron powder thermo-diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Martinez-Blanco, D. [Unidad de Magnetometria, SCT' s, Universidad de Oviedo, Julian Claveria, 8, 33006 Oviedo (Spain); Departamento de Fisica, Universidad de Oviedo, Calvo Sotelo s/n, Oviedo 33007 (Spain); Gorria, P., E-mail: pgorria@uniovi.e [Departamento de Fisica, Universidad de Oviedo, Calvo Sotelo s/n, Oviedo 33007 (Spain); Blanco, J.A. [Departamento de Fisica, Universidad de Oviedo, Calvo Sotelo s/n, Oviedo 33007 (Spain); Smith, R.I. [ISIS facility, RAL, Chilton, Didcot, Oxon OX11 0QX (United Kingdom)

    2009-08-26

    In situ neutron powder thermo-diffraction experiments in the temperature range from 300 K to 1170 K have been carried out in nanostructured and metastable Fe{sub 15}Cu{sub 85} and Fe{sub 85}Cu{sub 15} solid solutions, which were synthesized by means of a mechanical alloying technique. We report on the microstructural changes and the phase transformations that take place during controlled heating and cooling processes. The average crystalline grain size is similar for both samples in the as-milled state (approx16-20 nm) while the induced strain is 2.5 times higher in the Fe-rich powders, reaching 1%. Moreover, the alpha-gamma transformation for Fe{sub 15}Cu{sub 85} starts at temperatures lower (approx900 K) than that expected for pure Fe (1183 K) due likely to the existence of local inhomogeneities in the composition of the ball milled material.

  9. Controlling solution-phase polymer aggregation with molecular weight and solvent additives to optimize polymer-fullerene bulk heterojunction solar cells

    KAUST Repository

    Bartelt, Jonathan A.

    2014-03-20

    The bulk heterojunction (BHJ) solar cell performance of many polymers depends on the polymer molecular weight (M n) and the solvent additive(s) used for solution processing. However, the mechanism that causes these dependencies is not well understood. This work determines how M n and solvent additives affect the performance of BHJ solar cells made with the polymer poly(di(2-ethylhexyloxy)benzo[1,2-b:4,5-b\\']dithiophene-co- octylthieno[3,4-c]pyrrole-4,6-dione) (PBDTTPD). Low M n PBDTTPD devices have exceedingly large fullerene-rich domains, which cause extensive charge-carrier recombination. Increasing the M n of PBDTTPD decreases the size of these domains and significantly improves device performance. PBDTTPD aggregation in solution affects the size of the fullerene-rich domains and this effect is linked to the dependency of PBDTTPD solubility on M n. Due to its poor solubility high M n PBDTTPD quickly forms a fibrillar polymer network during spin-casting and this network acts as a template that prevents large-scale phase separation. Furthermore, processing low M n PBDTTPD devices with a solvent additive improves device performance by inducing polymer aggregation in solution and preventing large fullerene-rich domains from forming. These findings highlight that polymer aggregation in solution plays a significant role in determining the morphology and performance of BHJ solar cells. The performance of poly(di(2-ethylhexyloxy) benzo[1,2-b:4,5-b\\']dithiophene-co-octylthieno[3,4-c]pyrrole-4,6-dione) (PBDTTPD) bulk heterojunction solar cells strongly depends on the polymer molecular weight, and processing these bulk heterojunctions with a solvent additive preferentially improves the performance of low molecular weight devices. It is demonstrated that polymer aggregation in solution significantly impacts the thin-film bulk heterojunction morphology and is vital for high device performance. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  10. Technology support for initiation of high-throughput processing of thin-film CdTe PV modules. Phase 3 final technical report, 14 March 1997--1 April 1998

    Energy Technology Data Exchange (ETDEWEB)

    Powell, R.C.; Dorer, G.L.; Jayamaha, U.; Hanak, J.J. [Solar Cells, Inc., Toledo, OH (United States)

    1998-09-01

    Thin-film PV devices based on cadmium telluride have been identified as one of the candidates for high-performance, low-cost source of renewable electrical energy. Roadblocks to their becoming a part of the booming PV market growth have been a low rate of production and high manufacturing cost caused by several rate-limiting process steps. Solar Cells Inc. has focused on the development of manufacturing processes that will lead to high volume and low-cost manufacturing of solar cells and on increasing the performance of the present product. The process research in Phase 3 was concentrated on further refinement of a newly developed vapor transport deposition (VTD) process and its implementation into the manufacturing line. This development included subsystems for glass substrate transport, continuous feed of source materials, generation of source vapors, and uniform deposition of the semiconductor layers. As a result of this R and D effort, the VTD process has now achieved a status in which linear coating speeds in excess of 8 ft/min have been achieved for the semiconductor, equal to about two modules per minute, or 144 kW per 24 hour day. The process has been implemented in a production line, which is capable of round-the-clock continuous production of coated substrates 120 cm x 60 cm in size at a rate of 1 module every four minutes, equal to 18 kW/day. Currently the system cycle time is limited by the rate of glass introduction into the system and glass heating, but not by the rate of the semiconductor deposition. A new SCI record efficiency of 14.1% has been achieved for the cells.

  11. Automated solid-phase extraction-liquid chromatography-tandem mass spectrometry analysis of 6-acetylmorphine in human urine specimens: application for a high-throughput urine analysis laboratory.

    Science.gov (United States)

    Robandt, P V; Bui, H M; Scancella, J M; Klette, K L

    2010-10-01

    An automated solid-phase extraction-liquid chromatography- tandem mass spectrometry (SPE-LC-MS-MS) method using the Spark Holland Symbiosis Pharma SPE-LC coupled to a Waters Quattro Micro MS-MS was developed for the analysis of 6-acetylmorphine (6-AM) in human urine specimens. The method was linear (R² = 0.9983) to 100 ng/mL, with no carryover at 200 ng/mL. Limits of quantification and detection were found to be 2 ng/mL. Interrun precision calculated as percent coefficient of variation (%CV) and evaluated by analyzing five specimens at 10 ng/mL over nine batches (n = 45) was 3.6%. Intrarun precision evaluated from 0 to 100 ng/mL ranged from 1.0 to 4.4%CV. Other opioids (codeine, morphine, oxycodone, oxymorphone, hydromorphone, hydrocodone, and norcodeine) did not interfere in the detection, quantification, or chromatography of 6-AM or the deuterated internal standard. The quantified values for 41 authentic human urine specimens previously found to contain 6-AM by a validated gas chromatography (GC)-MS method were compared to those obtained by the SPE-LC-MS-MS method. The SPE-LC-MS-MS procedure eliminates the human factors of specimen handling, extraction, and derivatization, thereby reducing labor costs and rework resulting from human error or technique issues. The time required for extraction and analysis was reduced by approximately 50% when compared to a validated 6-AM procedure using manual SPE and GC-MS analysis.

  12. A high-throughput microdialysis-parallel solid phase extraction-inductively coupled plasma mass spectrometry hyphenated system for continuous monitoring of extracellular metal ions in living rat brain.

    Science.gov (United States)

    Su, Cheng-Kuan; Hsia, Sheng-Chieh; Sun, Yuh-Chang

    2014-01-24

    To significantly improve the temporal resolving power of in vivo trace brain metal monitoring system, in this paper we describe a novel analytical configuration combining the dual functions of online segmentation of the rat brain microdialysate and parallel solid phase extraction (SPE) of multiple segmented samples. In contrast to traditional SPE procedures, in this study the three pumped media-the buffered rat brain microdialysate, the eluent, and the air stream-were converted to a series of segmented streams through the manipulation of a flow-through stream selector. After optimizing this online automatic MD/parallel poly(vinyl chloride) SPE/inductively coupled plasma mass spectrometry hyphenated system for the analysis of ultra-trace metal ions, the sample volume of the microdialysate was set at 0.83μL, the analytical sequence was repeatable every 20s, and the detection limits were in the range 0.03-0.24μgL(-1), with spike analyses of Mn, Co, Ni, Cu, and Zn in a rat brain ECF sample agreeing well with expected values (88-107%). To further examine the system's practicability, we also performed (i) in vivo dynamic monitoring of these trace metal ions in living rat brain extracellular fluid post-probe implantation (the basal values for Mn, Co, Ni, Cu, and Zn were 1.17±0.18, 1.27±0.36, 2.46±0.62, 0.86±0.37, and 2.35±0.55μgL(-1), respectively) and (ii) real-time visualization of the physiological response to acute neural depolarization elicited upon perfusing a high-K(+) medium through the MD probe. Copyright © 2013 Elsevier B.V. All rights reserved.

  13. Rapid magnetic solid-phase extraction of Congo Red and Basic Red 2 from aqueous solution by ZIF-8@CoFe2 O4 hybrid composites.

    Science.gov (United States)

    Xu, Yan; Jin, Jingjie; Li, Xianliang; Han, Yide; Meng, Hao; Wu, Junbiao; Zhang, Xia

    2016-09-01

    Core-shell metal-organic framework materials have attracted considerable attention mainly due to their enhanced or new physicochemical properties compared with their single-component counterparts. In this work, a core-shell heterostructure of CoFe2 O4 -Zeolitic Imidazolate Framework-8 (ZIF-8@CoFe2 O4 ) is successfully fabricated and used as an solid-phase extraction adsorbent to efficiently extract Congo Red and Basic Red 2 dyes from contaminated aqueous solution. Vibrating sample magnetometry indicates that the saturated magnetization of ZIF-8@CoFe2 O4 is 3.3 emu/g, which is large enough for magnetic separation. The obtained hybrid magnetic metal-organic framework based material ZIF-8@CoFe2 O4 can remove the investigated dyes very fast within 1 min of the contact time. The adsorbent ZIF-8@CoFe2 O4 also shows a good reusability. After regeneration, the adsorbent can still exhibit high removal efficiency (∼97%) toward Congo Red for five cycles of desorption-adsorption. This work reveals the great potential of core-shell ZIF-8@CoFe2 O4 sorbents for the fast separation and preconcentration of organic pollutants in aqueous solution before high-performance liquid chromatography analysis. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  14. A Simple Surfactant-Free Solution Phase Synthesis of Flower-like In2S3 Hierarchitectures and their Photocatalytic Activities

    Directory of Open Access Journals (Sweden)

    Rengaraj Selvaraj

    2015-02-01

    Full Text Available Flower-like In2S3 hierarchical nanostructures were successfully prepared via a facile solution-phase route, using thiacetamide as both sulfur source and capping agent. Our experimental results demonstrated that the morphology of these In2S3 nanostructures can be easily modified by changing the ratio of In(NO33/thiacetamide. With the ratio increasing from 1:1.5 to 1:6, the In2S3 crystals exhibited flower-like morphology of varying size. XRD and HRTEM of the flowers revealed the cubic structure of In2S3; morphological studies examined by SEM and TEM showed that the synthesized In2S3 nanostructure was a flower-like hierarchitecture assembled from nanoscale flakes. XPS and EDX analysis confirmed the stoichiometry of In2S3 nanoflowers. The optical properties were investigated by UV-vis DRS, which indicated that the In2S3 nanoflower samples possess a band gap from 1.90 to 1.97 eV. Furthermore, photocatalytic activity studies revealed that the prepared In2S3 nanoflowers exhibit an excellent photocatalytic performance, degrading rapidly the aqueous methylene blue dye solution under visible light irradiation. These results suggest that In2S3 nanoflowers will be a promising candidate for a photocatalyst working under the visible light range.

  15. UO2 Grain Growth: Developing Phase Field Models for Pore Dragging, Solute Dragging and Anisotropic Grain Boundary Energies

    Energy Technology Data Exchange (ETDEWEB)

    Ahmed, K. [Idaho National Lab. (INL), Idaho Falls, ID (United States); Tonks, M. [Idaho National Lab. (INL), Idaho Falls, ID (United States); Zhang, Y. [Idaho National Lab. (INL), Idaho Falls, ID (United States); Biner, B. [Idaho National Lab. (INL), Idaho Falls, ID (United States)

    2016-09-28

    A detailed phase field model for the effect of pore drag on grain growth kinetics was implemented in MARMOT. The model takes into consideration both the curvature-driven grain boundary motion and pore migration by surface diffusion. As such, the model accounts for the interaction between pore and grain boundary kinetics, which tends to retard the grain growth process. Our 2D and 3D simulations demonstrate that the model capture all possible pore-grain boundary interactions proposed in theoretical models. For high enough surface mobility, the pores move along with the migrating boundary as a quasi-rigid-body, albeit hindering its migration rate compared to the pore-free case. For less mobile pores, the migrating boundary can separate from the pores. For the pore-controlled grain growth kinetics, the model predicts a strong dependence of the growth rate on the number of pores, pore size, and surface diffusivity in agreement with theroretical models. An evolution equation for the grain size that includes these parameters was derived and showed to agree well with numerical solution. It shows a smooth transition from boundary-controlled kinetics to pore-controlled kinetics as the surface diffusivity decreases or the number of pores or their size increases. This equation can be utilized in BISON to give accurate estimate for the grain size evolution. This will be accomplished in the near future. The effect of solute drag and anisotropy of grain boundary on grain growth will be investigated in future studies.

  16. High Throughput WAN Data Transfer with Hadoop-based Storage

    International Nuclear Information System (INIS)

    Amin, A; Thomas, M; Bockelman, B; Letts, J; Martin, T; Pi, H; Sfiligoi, I; Wüerthwein, F; Levshina, T

    2011-01-01

    Hadoop distributed file system (HDFS) is becoming more popular in recent years as a key building block of integrated grid storage solution in the field of scientific computing. Wide Area Network (WAN) data transfer is one of the important data operations for large high energy physics experiments to manage, share and process datasets of PetaBytes scale in a highly distributed grid computing environment. In this paper, we present the experience of high throughput WAN data transfer with HDFS-based Storage Element. Two protocols, GridFTP and fast data transfer (FDT), are used to characterize the network performance of WAN data transfer.

  17. Application of high-throughput DNA sequencing in phytopathology.

    Science.gov (United States)

    Studholme, David J; Glover, Rachel H; Boonham, Neil

    2011-01-01

    The new sequencing technologies are already making a big impact in academic research on medically important microbes and may soon revolutionize diagnostics, epidemiology, and infection control. Plant pathology also stands to gain from exploiting these opportunities. This manuscript reviews some applications of these high-throughput sequencing methods that are relevant to phytopathology, with emphasis on the associated computational and bioinformatics challenges and their solutions. Second-generation sequencing technologies have recently been exploited in genomics of both prokaryotic and eukaryotic plant pathogens. They are also proving to be useful in diagnostics, especially with respect to viruses. Copyright © 2011 by Annual Reviews. All rights reserved.

  18. High Throughput WAN Data Transfer with Hadoop-based Storage

    Science.gov (United States)

    Amin, A.; Bockelman, B.; Letts, J.; Levshina, T.; Martin, T.; Pi, H.; Sfiligoi, I.; Thomas, M.; Wüerthwein, F.

    2011-12-01

    Hadoop distributed file system (HDFS) is becoming more popular in recent years as a key building block of integrated grid storage solution in the field of scientific computing. Wide Area Network (WAN) data transfer is one of the important data operations for large high energy physics experiments to manage, share and process datasets of PetaBytes scale in a highly distributed grid computing environment. In this paper, we present the experience of high throughput WAN data transfer with HDFS-based Storage Element. Two protocols, GridFTP and fast data transfer (FDT), are used to characterize the network performance of WAN data transfer.

  19. Uplink SDMA with Limited Feedback: Throughput Scaling

    Directory of Open Access Journals (Sweden)

    Jeffrey G. Andrews

    2008-01-01

    Full Text Available Combined space division multiple access (SDMA and scheduling exploit both spatial multiplexing and multiuser diversity, increasing throughput significantly. Both SDMA and scheduling require feedback of multiuser channel sate information (CSI. This paper focuses on uplink SDMA with limited feedback, which refers to efficient techniques for CSI quantization and feedback. To quantify the throughput of uplink SDMA and derive design guidelines, the throughput scaling with system parameters is analyzed. The specific parameters considered include the numbers of users, antennas, and feedback bits. Furthermore, different SNR regimes and beamforming methods are considered. The derived throughput scaling laws are observed to change for different SNR regimes. For instance, the throughput scales logarithmically with the number of users in the high SNR regime but double logarithmically in the low SNR regime. The analysis of throughput scaling suggests guidelines for scheduling in uplink SDMA. For example, to maximize throughput scaling, scheduling should use the criterion of minimum quantization errors for the high SNR regime and maximum channel power for the low SNR regime.

  20. Vapor-liquid (VLE) and liquid-liquid (LLE) phase equilibria calculations for polystyrene plus methyleyclohexane and polystyrene plus cyclohexane solutions

    DEFF Research Database (Denmark)

    Wilczura-Wachnik, H.; Jonsdottir, Svava Osk

    2006-01-01

    This paper presents the vapor-liquid (VLE) and liquid-liquid (LLE) phase equilibria predictions for polystyrene in two theta solvents: cyclohexane and methylcyclohexane. VLE calculations were performed with the Elbro free volume method and a modified version of the PC-SAFT method, as well as with...... with experimental data. LLE predictions were performed with PC-SAFT method and compared with experimental data. The obtained results show that the PC-SAFT method gave the most accurate predictions for both VLE as well as LLE for the systems studied.......This paper presents the vapor-liquid (VLE) and liquid-liquid (LLE) phase equilibria predictions for polystyrene in two theta solvents: cyclohexane and methylcyclohexane. VLE calculations were performed with the Elbro free volume method and a modified version of the PC-SAFT method, as well...... as with three UNIFAC type group contribution models: Entropic Free Volume + UNIFAC VLE 1 coeff., Entropic Free Volume + UNIFAC VLE 2coeff., and Oishi-Prausnitz + UNIFAC VLE 2coeff. Solvent activities were calculated for the polystyrene + cyclohexane and polystyrene + methylcyclohcxane solutions, and compared...

  1. Closed-form solutions in stress-driven two-phase integral elasticity for bending of functionally graded nano-beams

    Science.gov (United States)

    Barretta, Raffaele; Fabbrocino, Francesco; Luciano, Raimondo; Sciarra, Francesco Marotti de

    2018-03-01

    Strain-driven and stress-driven integral elasticity models are formulated for the analysis of the structural behaviour of fuctionally graded nano-beams. An innovative stress-driven two-phases constitutive mixture defined by a convex combination of local and nonlocal phases is presented. The analysis reveals that the Eringen strain-driven fully nonlocal model cannot be used in Structural Mechanics since it is ill-posed and the local-nonlocal mixtures based on the Eringen integral model partially resolve the ill-posedeness of the model. In fact, a singular behaviour of continuous nano-structures appears if the local fraction tends to vanish so that the ill-posedness of the Eringen integral model is not eliminated. On the contrary, local-nonlocal mixtures based on the stress-driven theory are mathematically and mechanically appropriate for nanosystems. Exact solutions of inflected functionally graded nanobeams of technical interest are established by adopting the new local-nonlocal mixture stress-driven integral relation. Effectiveness of the new nonlocal approach is tested by comparing the contributed results with the ones corresponding to the mixture Eringen theory.

  2. Distinguishing the monomer to cluster phase transition in concentrated lysozyme solutions by studying the temperature dependence of the short-time dynamics

    International Nuclear Information System (INIS)

    Falus, Péter; Porcar, Lionel; Fratini, Emiliano; Baglioni, Piero; Chen, Wei-Ren; Faraone, Antonio; Liu, Yun; Hong, Kunlun

    2012-01-01

    Recent combined experiments by small angle neutron scattering (SANS) and neutron spin echo (NSE) have demonstrated that dynamic clusters can form in concentrated lysozyme solutions when the right combination of a short-ranged attraction and a long-ranged electrostatic repulsion exists. In this paper, we investigate the temperature effect on the dynamic cluster formation and try to pinpoint the transition concentration from a monomeric protein phase to a cluster phase. Interestingly, even at a relatively high concentration (10% mass fraction), despite the significant change in the SANS patterns that are associated with the change of the short-ranged attraction among proteins, the normalized short-time self-diffusion coefficient is not affected between 5 and 40 °C. This is interpreted as a lack of cluster formation in this condition. However, at larger concentrations such as 17.5% and 22.5% mass fraction, we show that the average hydrodynamic radius increases significantly and causes a large decrease of the normalized self-diffusion coefficient as a result of cluster formation when the temperature is changed from 25 to 5 °C. (paper)

  3. Distinguishing the monomer to cluster phase transition in concentrated lysozyme solutions by studying the temperature dependence of the short-time dynamics

    Science.gov (United States)

    Falus, Péter; Porcar, Lionel; Fratini, Emiliano; Chen, Wei-Ren; Faraone, Antonio; Hong, Kunlun; Baglioni, Piero; Liu, Yun

    2012-02-01

    Recent combined experiments by small angle neutron scattering (SANS) and neutron spin echo (NSE) have demonstrated that dynamic clusters can form in concentrated lysozyme solutions when the right combination of a short-ranged attraction and a long-ranged electrostatic repulsion exists. In this paper, we investigate the temperature effect on the dynamic cluster formation and try to pinpoint the transition concentration from a monomeric protein phase to a cluster phase. Interestingly, even at a relatively high concentration (10% mass fraction), despite the significant change in the SANS patterns that are associated with the change of the short-ranged attraction among proteins, the normalized short-time self-diffusion coefficient is not affected between 5 and 40 °C. This is interpreted as a lack of cluster formation in this condition. However, at larger concentrations such as 17.5% and 22.5% mass fraction, we show that the average hydrodynamic radius increases significantly and causes a large decrease of the normalized self-diffusion coefficient as a result of cluster formation when the temperature is changed from 25 to 5 °C.

  4. Determination of Three-Dimensional Morphology and Inner Structure of Second-Phase Inclusions in Metals by Non-Aqueous Solution Electrolytic and Room Temperature Organic Methods

    Directory of Open Access Journals (Sweden)

    Jing Guo

    2018-01-01

    Full Text Available The secondary-phase particles in metals, particularly those composed of non-metallic materials, are often detrimental to the mechanical properties of metals; thus, it is crucial to control inclusion formation and growth. One of the challenges is determining the three-dimensional morphology and inner structures of such inclusions. In this study, a non-aqueous solution electrolytic method and a room-temperature organic technique were developed based on the principle of electrochemistry to determine the three-dimensional morphologies and inner structures of non-metallic inclusions in Al-killed steel, Si-killed steel, and ductile cast iron. The inclusions were first extracted without any damage to the inclusions, and then the collected inclusions were wrapped and cut through Cu ion deposition. The results revealed that the inclusions in Al-killed steel had an irregular morphology, that those in the Si-killed steel were mainly spherical, and that almost all the spheroidal graphite in the ductile cast iron featured a uniform globular morphology. In addition, nucleation was not observed in the inner structures of the inclusions in the Al-killed steel, while some dendritic or rod-like MnS phase precipitates appeared on the silicate inclusion surfaces, and some silicate-rich phases were detected in their inner matrix. For spheroidal graphite, rare-earth oxides (one particle or more were observed as nuclei in the center of almost every graphite particle. The formation and evolution of inclusions in these types of metals can be better understood by means of the two developed methods.

  5. In situ observation of the tetragonal-cubic phase transition in the CeZrO4 solid solution--a high-temperature neutron diffraction study.

    Science.gov (United States)

    Wakita, Takahiro; Yashima, Masatomo

    2007-06-01

    The crystal structure of the compositionally homogeneous ceria-zirconia solid solution CeZrO(4) is refined by Rietveld analysis of neutron diffraction data measured in situ over the temperature range 296-1831 K. The CeZrO(4) exhibits a tetragonal structure with the space group P4(2)/nmc at temperatures from 296 to 1542 K (Z = 1), and a cubic fluorite-type form with the space group Fm\\overline 3 m at 1831 K (Z = 2). The isotropic atomic displacement parameters of Ce and Zr atoms B(Ce,Zr) and O atoms B(O) are found to increase with temperature, with B(O) being larger than B(Ce,Zr), suggesting the higher diffusivity of oxygen ions. The ratio of the c axial length to the a length of the pseudo-fluorite lattice (c/a(F) axial ratio) for the tetragonal CeZrO(4) phase increased from 296 to 1034 K and decreased from 1291 to 1542 K, reaching unity between 1542 and 1831 K. The displacement of O atoms along the c axis in the tetragonal CeZrO(4) phase increased from 296 to 1034 K and decreased from 1291 to 1542 K, reaching 0.0 A between 1542 and 1831 K. These results indicate that the cubic-to-tetragonal phase transition between 1542 and 1831 K is accompanied by oxygen displacement along the c axis and the increase of the c/a(F) axial ratio from unity.

  6. Automated growth rate determination in high-throughput microbioreactor systems.

    Science.gov (United States)

    Hemmerich, Johannes; Wiechert, Wolfgang; Oldiges, Marco

    2017-11-25

    The calculation of growth rates provides basic metric for biological fitness and is standard task when using microbioreactors (MBRs) in microbial phenotyping. MBRs easily produce huge data at high frequency from parallelized high-throughput cultivations with online monitoring of biomass formation at high temporal resolution. Resulting high-density data need to be processed efficiently to accelerate experimental throughput. A MATLAB code is presented that detects the exponential growth phase from multiple microbial cultivations in an iterative procedure based on several criteria, according to the model of exponential growth. These were obtained with Corynebacterium glutamicum showing single exponential growth phase and Escherichia coli exhibiting diauxic growth with exponential phase followed by retarded growth. The procedure reproducibly detects the correct biomass data subset for growth rate calculation. The procedure was applied on data set detached from growth phenotyping of library of genome reduced C. glutamicum strains and results agree with previously reported results where manual effort was needed to pre-process the data. Thus, the automated and standardized method enables a fair comparison of strain mutants for biological fitness evaluation. The code is easily parallelized and greatly facilitates experimental throughout in biological fitness testing from strain screenings conducted with MBR systems.

  7. An industrial engineering approach to laboratory automation for high throughput screening

    Science.gov (United States)

    Menke, Karl C.

    2000-01-01

    Across the pharmaceutical industry, there are a variety of approaches to laboratory automation for high throughput screening. At Sphinx Pharmaceuticals, the principles of industrial engineering have been applied to systematically identify and develop those automated solutions that provide the greatest value to the scientists engaged in lead generation. PMID:18924701

  8. An industrial engineering approach to laboratory automation for high throughput screening

    OpenAIRE

    Menke, Karl C.

    2000-01-01

    Across the pharmaceutical industry, there are a variety of approaches to laboratory automation for high throughput screening. At Sphinx Pharmaceuticals, the principles of industrial engineering have been applied to systematically identify and develop those automated solutions that provide the greatest value to the scientists engaged in lead generation.

  9. Energy and Data Throughput for Asymmetric Inter-Session Network Coding

    DEFF Research Database (Denmark)

    Paramanathan, Achuthan; Heide, Janus; Pahlevani, Peyman

    2012-01-01

    In this paper we investigate the impact of asymmetric traffic patterns on the energy consumption and throughput in a wireless multi hop network. Network coding is a novel technique for communication systems and a viable solution for wireless multi hop networks. State-of-the-art research is mainly...

  10. High-Throughput Combinatorial Development of High-Entropy Alloys For Light-Weight Structural Applications

    Energy Technology Data Exchange (ETDEWEB)

    Van Duren, Jeroen K; Koch, Carl; Luo, Alan; Sample, Vivek; Sachdev, Anil

    2017-12-29

    The primary limitation of today’s lightweight structural alloys is that specific yield strengths (SYS) higher than 200MPa x cc/g (typical value for titanium alloys) are extremely difficult to achieve. This holds true especially at a cost lower than 5dollars/kg (typical value for magnesium alloys). Recently, high-entropy alloys (HEA) have shown promising SYS, yet the large composition space of HEA makes screening compositions complex and time-consuming. Over the course of this 2-year project we started from 150 billion compositions and reduced the number of potential low-density (<5g/cc), low-cost (<5dollars/kg) high-entropy alloy (LDHEA) candidates that are single-phase, disordered, solid-solution (SPSS) to a few thousand compositions. This was accomplished by means of machine learning to guide design for SPSS LDHEA based on a combination of recursive partitioning, an extensive, experimental HEA database compiled from 24 literature sources, and 91 calculated parameters serving as phenomenological selection rules. Machine learning shows an accuracy of 82% in identifying which compositions of a separate, smaller, experimental HEA database are SPSS HEA. Calculation of Phase Diagrams (CALPHAD) shows an accuracy of 71-77% for the alloys supported by the CALPHAD database, where 30% of the compiled HEA database is not supported by CALPHAD. In addition to machine learning, and CALPHAD, a third tool was developed to aid design of SPSS LDHEA. Phase diagrams were calculated by constructing the Gibbs-free energy convex hull based on easily accessible enthalpy and entropy terms. Surprisingly, accuracy was 78%. Pursuing these LDHEA candidates by high-throughput experimental methods resulted in SPSS LDHEA composed of transition metals (e.g. Cr, Mn, Fe, Ni, Cu) alloyed with Al, yet the high concentration of Al, necessary to bring the mass density below 5.0g/cc, makes these materials hard and brittle, body-centered-cubic (BCC) alloys. A related, yet multi-phase BCC alloy, based

  11. Solution mining process

    International Nuclear Information System (INIS)

    Showalter, W.E.

    1984-01-01

    A solution mining process which may be used for uranium, thorium, vanadium, copper, nickel, molybdenum, rhenium, and selenium is claimed. During a first injection-and-production phase of between 6 months and 5 years, a leaching solution is injected through at least one well into the formation to solubilize the mineral values and form a pregnant liquor. This liquor is recovered through another well. The leaching solution contains sulfuric acid, nitric acid, hydrochloric acid, carbonic acid, an alkali metal carbonate, an alkali metal bicarbonate, ammonium carbonate or ammonium bicarbonate. Subsequently during a first production-only phase of between about 2 weeks and one year, injection of the leaching solution is suspended but pregnant liquor is still recovered. This stage is followed by a second injection-and-production phase of between 6 months and 5 years and a second production-only phase. The mineral values are separated from the pregnant liquor to form a barren liquor. The leaching agent is introduced into this liquor, and the solution is recycled. In a second claim for the solution mining of uranium, dilute carbonic acid is used as the leaching solution. The solution has a pH less than 7 and a bicarbonate ion concentration between about 380 ppm and 1000 ppm. The injection-and-production phase lasts between one and two years and the production only phase takes between one and four months. Carbon dioxide is introduced into the barren liquor to form a dilute carbonic acid solution and the solution is recycled

  12. Core-Shell Fibers Electrospun from Phase-Separated Blend Solutions: Fiber Formation Mechanism and Unique Energy Dissipation for Synergistic Fiber Toughness.

    Science.gov (United States)

    Wang, Chi; Hsiue, Ting-Ting

    2017-09-11

    Through single-tube electrospinning, the biodegradable core-shell fibers of poly(3-hydroxybutyrate) (PHB) and poly(d,l-lactic acid) (PDLLA) were obtained from blend solutions with different compositions at a total polymer concentration of 7 wt %. Regardless whether PHB is the major or minor component (PHB/PDLLA = 90/10, 75/25, 50/50, and 25/75 wt. ratio), these phase-separated solutions all yielded core-shell fibers with PHB as core and PDLLA as shell. A new scenario of core-shell fiber formation was proposed on the basis of the relative magnitude of the intrinsic relaxation rate of fluids and external extension rate during electrospinning. The effects of blend compositions on the morphologies of the Taylor cone, whipping jet, and as-spun fibers were investigated. The diameters of core-shell fibers can be tailored by simply varying the PHB/PDLLA ratios. Two scaling laws describing the apparent viscosity (η o ) dependence of the outer fiber diameter (d fo ) and core fiber diameter (d fc ) were derived. That is, d fo ∼ η o 0.38 and d fc ∼ η o 0.86 . The microstructures of the as-spun fibers were determined by differential scanning calorimetry, Fourier transform infrared spectroscopy, and synchrotron wide-angle and small-angle X-ray scatterings. Results showed that the PDLLA component was in the amorphous state, and the crystallizability of PHB component remained unchanged, except the amorphous 10/90 fibers electrospun from a miscible solution state. The synergistic mechanical properties of the core-shell fibers were obtained, along with the ductile PDLLA shell enclosing the brittle PHB core. The enhanced toughness was attributed to the fragmentation of the brittle PHB core and necking fracture of the ductile PDLLA shell, which served as an effective route for energy dissipation. Compared with the neat PHB fiber, the 90/10 and 75/25 core-shell fibers possessed larger elastic moduli, which was attributed to the high PHB crystal orientation in their core sections

  13. Software Tool for Significantly Increasing Airport Throughput, Phase I

    Data.gov (United States)

    National Aeronautics and Space Administration — NASA's Next Generation Air Transportation System (NextGen) Airportal effort seeks to optimize aircraft surface movements through approaches that could double or...

  14. Totally solution-processed CuInS2 solar cells based on chloride inks: reduced metastable phases and improved current density

    Science.gov (United States)

    Dehghani, Mehdi; Behjat, Abbas; Tajabadi, Fariba; Taghavinia, Nima

    2015-03-01

    Planar superstrate CuInS2 (CIS) solar cell devices are fabricated using totally solution-processed deposition methods. These Cd-free devices are structured by FTO/TiO2/In2S3/CIS/carbon, where TiO2 and In2S3 are deposited by spray pyrolysis, and a CIS film is deposited using spin-coating followed by annealing at 250 °C. The pasted carbon layer is utilized as the anode. No further sulfurization or selenization is employed. The Cu/In ratio in the ink is found as a critical factor affecting the morphology and crystallinity of the film as well as the photovoltaic performance of the device. An optimum Cu/In = 1.05 results in large-grain films with sharp diffraction peaks and, subsequently, optimal series resistance and shunt conductance. It is also found that the chloride-based ink results in CIS films with considerably reduced metastable phases, compared to the conventional acetate-based inks. A current density of 23.6 mA cm-2 is obtained for the best devices, leading to a conversion efficiency of 4.1%.

  15. Structures and solid solution mechanisms of pyrochlore phases in the systems Bi2O3-ZnO-(Nb, Ta)2O5

    International Nuclear Information System (INIS)

    Tan, K.B.; Khaw, C.C.; Lee, C.K.; Zainal, Z.; Miles, G.C.

    2010-01-01

    Research highlights: → Combined XRD and ND Rietveld structural refinement of pyrochlores. → Structures and solid solution mechanisms of Bi-pyrochlores. → Bi and Zn displaced off-centre to different 96g A-site positions. → Summary of composition-structure-property of Bi-pyrochlores. - Abstract: The crystal structures of two pyrochlore phases have been determined by Rietveld refinement of combined X-ray and neutron powder diffraction data. These are stoichiometric, Bi 1.5 ZnTa 1.5 O 7 and non-stoichiometric Bi 1.56 Zn 0.92 Nb 1.44 O 6.86 . In both structures, Zn is distributed over A- and B-sites; Bi and Zn are displaced off-centre, to different 96g A-site positions; of the three sets of oxygen positions, O(1) are full, O(2) contain vacancies and O(3) contain a small number of oxygen, again in both cases. Comparisons between these structures, those of related Sb analogues and literature reports are made.

  16. LSENS: A General Chemical Kinetics and Sensitivity Analysis Code for homogeneous gas-phase reactions. Part 1: Theory and numerical solution procedures

    Science.gov (United States)

    Radhakrishnan, Krishnan

    1994-01-01

    LSENS, the Lewis General Chemical Kinetics and Sensitivity Analysis Code, has been developed for solving complex, homogeneous, gas-phase chemical kinetics problems and contains sensitivity analysis for a variety of problems, including nonisothermal situations. This report is part 1 of a series of three reference publications that describe LENS, provide a detailed guide to its usage, and present many example problems. Part 1 derives the governing equations and describes the numerical solution procedures for the types of problems that can be solved. The accuracy and efficiency of LSENS are examined by means of various test problems, and comparisons with other methods and codes are presented. LSENS is a flexible, convenient, accurate, and efficient solver for chemical reaction problems such as static system; steady, one-dimensional, inviscid flow; reaction behind incident shock wave, including boundary layer correction; and perfectly stirred (highly backmixed) reactor. In addition, the chemical equilibrium state can be computed for the following assigned states: temperature and pressure, enthalpy and pressure, temperature and volume, and internal energy and volume. For static problems the code computes the sensitivity coefficients of the dependent variables and their temporal derivatives with respect to the initial values of the dependent variables and/or the three rate coefficient parameters of the chemical reactions.

  17. Analytical Solutions of Heat Transfer and Film Thickness with Slip Condition Effect in Thin-Film Evaporation for Two-Phase Flow in Microchannel

    Directory of Open Access Journals (Sweden)

    Ahmed Jassim Shkarah

    2015-01-01

    Full Text Available Physical and mathematical model has been developed to predict the two-phase flow and heat transfer in a microchannel with evaporative heat transfer. Sample solutions to the model were obtained for both analytical analysis and numerical analysis. It is assumed that the capillary pressure is neglected (Morris, 2003. Results are provided for liquid film thickness, total heat flux, and evaporating heat flux distribution. In addition to the sample calculations that were used to illustrate the transport characteristics, computations based on the current model were performed to generate results for comparisons with the analytical results of Wang et al. (2008 and Wayner Jr. et al. (1976. The calculated results from the current model match closely with those of analytical results of Wang et al. (2008 and Wayner Jr. et al. (1976. This work will lead to a better understanding of heat transfer and fluid flow occurring in the evaporating film region and develop an analytical equation for evaporating liquid film thickness.

  18. High throughput sample processing and automated scoring

    Directory of Open Access Journals (Sweden)

    Gunnar eBrunborg

    2014-10-01

    Full Text Available The comet assay is a sensitive and versatile method for assessing DNA damage in cells. In the traditional version of the assay, there are many manual steps involved and few samples can be treated in one experiment. High throughput modifications have been developed during recent years, and they are reviewed and discussed. These modifications include accelerated scoring of comets; other important elements that have been studied and adapted to high throughput are cultivation and manipulation of cells or tissues before and after exposure, and freezing of treated samples until comet analysis and scoring. High throughput methods save time and money but they are useful also for other reasons: large-scale experiments may be performed which are otherwise not practicable (e.g., analysis of many organs from exposed animals, and human biomonitoring studies, and automation gives more uniform sample treatment and less dependence on operator performance. The high throughput modifications now available vary largely in their versatility, capacity, complexity and costs. The bottleneck for further increase of throughput appears to be the scoring.

  19. A Primer on High-Throughput Computing for Genomic Selection

    Directory of Open Access Journals (Sweden)

    Xiao-Lin eWu

    2011-02-01

    Full Text Available High-throughput computing (HTC uses computer clusters to solve advanced computational problems, with the goal of accomplishing high throughput over relatively long periods of time. In genomic selection, for example, a set of markers covering the entire genome is used to train a model based on known data, and the resulting model is used to predict the genetic merit of selection candidates. Sophisticated models are very computationally demanding and, with several traits to be evaluated sequentially, computing time is long and output is low. In this paper, we present scenarios and basic principles of how HTC can be used in genomic selection, implemented using various techniques from simple batch processing to pipelining in distributed computer clusters. Various scripting languages, such as shell scripting, Perl and R, are also very useful to devise pipelines. By pipelining, we can reduce total computing time and consequently increase throughput. In comparison to the traditional data processing pipeline residing on the central processors, performing general purpose computation on a graphics processing unit (GPU provide a new-generation approach to massive parallel computing in genomic selection. While the concept of HTC may still be new to many researchers in animal breeding, plant breeding, and genetics, HTC infrastructures have already been built in many institutions, such as the University of Wisconsin – Madison, which can be leveraged for genomic selection, in terms of central processing unit (CPU capacity, network connectivity, storage availability, and middleware connectivity. Exploring existing HTC infrastructures as well as general purpose computing environments will further expand our capability to meet increasing computing demands posed by unprecedented genomic data that we have today. We anticipate that HTC will impact genomic selection via better statistical models, faster solutions, and more competitive products (e.g., from design of

  20. Fabrication of Heterogeneous-Phase Solid-Solution Promoting Band Structure and Charge Separation for Enhancing Photocatalytic CO2Reduction: A Case of ZnXCa1-XIn2S4.

    Science.gov (United States)

    Zeng, Chao; Huang, Hongwei; Zhang, Tierui; Dong, Fan; Zhang, Yihe; Hu, Yingmo

    2017-08-23

    Photocatalytic CO 2 reduction into solar fuels illustrates huge charm for simultaneously settling energy and environmental issues. The photoreduction ability of a semiconductor is closely correlated to its conduction band (CB) position. A homogeneous-phase solid-solution with the same crystal system always has a monotonously changed CB position, and the high CB level has to be sacrificed to achieve a benign photoabsorption. Herein, we report the fabrication of heterogeneous-phase solid-solution Zn X Ca 1-X In 2 S 4 between trigonal ZnIn 2 S 4 and cubic CaIn 2 S 4 . The Zn X Ca 1-X In 2 S 4 solid solutions with orderly tuned photoresponsive range from 540 to 640 nm present a more negative CB level and highly enhanced charge-separation efficiency. Profiting from these merits, all of these Zn X Ca 1-X In 2 S 4 solid solutions exhibit remarkably strengthened photocatalytic CO 2 reduction performance under visible light (λ > 420 nm) irradiation. Zn 0.4 Ca 0.6 In 2 S 4 , bearing the most negative CB position and highest charge-separation efficiency, casts the optimal photocatalytic CH 4 and CO evolution rates, which reach 16.7 and 6.8 times higher than that of ZnIn 2 S 4 and 7.2 and 3.9 times higher than that of CaIn 2 S 4 , respectively. To verify the crucial role of the heterogeneous-phase solid solution in promoting the band structure and photocatalytic performance, another heterogeneous-phase solid-solution Zn X Cd 1-X In 2 S 4 has been synthesized. It also displays an upshifted CB level and promoted charge separation. This work may provide a new perspective into the development of an efficient visible-light driven photocatalyst for CO 2 reduction and other photoreduction reactions.

  1. User Throughput-Based Quality of Experience

    DEFF Research Database (Denmark)

    Hiranandani, Bhavesh; Sarkar, Mahasweta; Mihovska, Albena

    of the users Quality of Experience (QoE). Today, most of the airlines have started providing in-flight wi-fi services, which allow their passengers to use Internet services to send and receive e-mails, and stream video from various online service providers while on board the flight. Statistics show that more...... paper, we propose an evaluation method based on the user throughput values to determine the number of stalls the user may have experienced during an adaptive video streaming service. Our algorithm is not dependent on any user device property and requires only one input, namely, the throughput values...

  2. Micro-solid phase extraction of benzene, toluene, ethylbenzene and xylenes from aqueous solutions using water-insoluble β-cyclodextrin polymer as sorbent.

    Science.gov (United States)

    Nojavan, Saeed; Yazdanpanah, Mina

    2017-11-24

    Water-insoluble β-cyclodextrin polymer was synthesized by chemical cross-linking using epichlorohydrin (EPI) as a cross-linker agent. The produced water-insoluble polymer was used as a sorbent for the micro-solid phase extraction (μ-SPE) of benzene, toluene, ethylbenzene and xylenes (BTEX) from water samples. The μ-SPE device consisted of a sealed tea bag envelope containing 15mg of sorbent. For the evaluation of the extraction efficiency, parameters such as extraction and desorption time, desorption solvent and salt concentration were investigated. At an extraction time of 30min in the course of the extraction process, analytes were extracted from a 10mL aqueous sample solution. The analytes were desorbed by ultrasonication in 200μL of acetonitrile for 20min. Analysis of the analytes was done by a gas chromatography-flame ionization detector (GC-FID) system. The enrichment factor (EF) was found to be in the range 23.0-45.4 (EF max =50.0). The method provided linearity ranges of between 0.5 and 500.0ng/mL (depending on the analytes), with good coefficients of determination (r 2 ) ranging between 0.997 and 0.999 under optimized conditions. Detection limits for BTEX were in the range of between 0.15 and 0.60ng/mL, while corresponding recoveries were in the range of 46.0-90.0%. The relative standard deviation of the method for the analytes at 100.0ng/mL concentration level ranged from 5.5 to 11.2% (n=5). The proposed method was concluded to be a cost effective and environmentally-friendly extraction technique with ease of operation and minimal usage of organic solvent. Copyright © 2017 Elsevier B.V. All rights reserved.

  3. High throughput semiconductor deposition system

    Energy Technology Data Exchange (ETDEWEB)

    Young, David L.; Ptak, Aaron Joseph; Kuech, Thomas F.; Schulte, Kevin; Simon, John D.

    2017-11-21

    A reactor for growing or depositing semiconductor films or devices. The reactor may be designed for inline production of III-V materials grown by hydride vapor phase epitaxy (HVPE). The operating principles of the HVPE reactor can be used to provide a completely or partially inline reactor for many different materials. An exemplary design of the reactor is shown in the attached drawings. In some instances, all or many of the pieces of the reactor formed of quartz, such as welded quartz tubing, while other reactors are made from metal with appropriate corrosion resistant coatings such as quartz or other materials, e.g., corrosion resistant material, or stainless steel tubing or pipes may be used with a corrosion resistant material useful with HVPE-type reactants and gases. Using HVPE in the reactor allows use of lower-cost precursors at higher deposition rates such as in the range of 1 to 5 .mu.m/minute.

  4. Applications of High Throughput Nucleotide Sequencing

    DEFF Research Database (Denmark)

    Waage, Johannes Eichler

    The recent advent of high throughput sequencing of nucleic acids (RNA and DNA) has vastly expanded research into the functional and structural biology of the genome of all living organisms (and even a few dead ones). With this enormous and exponential growth in biological data generation come...

  5. High-throughput scoring of seed germination

    NARCIS (Netherlands)

    Ligterink, Wilco; Hilhorst, Henk W.M.

    2017-01-01

    High-throughput analysis of seed germination for phenotyping large genetic populations or mutant collections is very labor intensive and would highly benefit from an automated setup. Although very often used, the total germination percentage after a nominated period of time is not very

  6. Health services in Trinidad: throughput, throughput challenges, and the impact of a throughput intervention on overcrowding in a public health institution.

    Science.gov (United States)

    Bahall, Mandreker

    2018-02-20

    Throughput might be partially responsible for sub-optimum organisational and medical outcomes. The present study examined throughput and the challenges to ensuring optimum throughput in hospitals, and determined the effectiveness of a throughput intervention in reducing overcrowding in a public healthcare institution in Trinidad and Tobago. First, a literature review of throughput and its processes in relation to improving hospital care was conducted. Second, the challenges to throughput in healthcare were reviewed. Data were also collected from print media, hospital records, and the central statistical office in Trinidad and Tobago to discuss throughput and describe the throughput status in hospitals. Finally, the effect of a throughput intervention on overcrowding was determined. The intervention was implemented over six months, from October 2010 to March 2011, and comprised three stages of a five-stage throughput process: transferring patients to a specific medical ward, bedside electrocardiograms (ECG), and promptly obtaining patient investigative reports and patient files. Problems with the throughput process led to prolonged delays or failures in obtaining lab reports, radiology services, ECGs, and pharmaceutical supplies, as well as inadequate social work services and other specialised services. During the throughput intervention, there was a reduction in overcrowding/overflow to 5-10 patients per day with a daily admission rate of 58. However, at post-intervention, there was increased overcrowding/overflow to 20-30 per day but fewer admissions (52 per day) i.e. similar to pre-intervention period. Additionally, there was an increase in bed complement in the department of medicine from 209 (2011) to 227 (2012). Overcrowding continued into 2016 and beyond: medical admissions in 2016 were 46.4 per day and the medical bed capacity was 327 (indicating a 44% increase in capacity from 2012). Hospital throughput processes are currently suboptimum. Improving specific

  7. Photo-induced isomerization of ethylene-bridged azobenzene explored by ab initio based non-adiabatic dynamics simulation: A comparative investigation of the isomerization in the gas and solution phases

    Science.gov (United States)

    Cao, Jun; Liu, Li-Hong; Fang, Wei-Hai; Xie, Zhi-Zhong; Zhang, Yong

    2013-04-01

    Azobenzene is one of the most widely used photoactive units and recently an ethylene-bridged azobenzene (BAB) was reported to have greatly enhanced conversion efficiency, quantum yield, and other favorable properties. As the first step towards exploring its photo-switchable character in real systems, we report here a systematic study on the photoisomerization dynamics between trans (E) and cis (Z) isomers in the gas phase and the CH3OH solution, using ab initio based surface hopping and molecular dynamics, which is the first report of dynamics simulation to reveal the environmental effects on BAB photoreactions. Results show that while the relatively faster S1 relaxation of the photo-induced E → Z process is only mildly affected by the solvent effect, the relatively slower S1 relaxation of the reverse reaction becomes even slower in the solution compared to the gas phase. The subsequent S0 dynamics from the conical intersection between S1 and S0 (CI_E) to Z is accelerated in solution compared to the gas phase because of avoided re-crossing to the S1 state, while the S0 dynamics from the conical intersection between S1 and S0 (CI_Z) to E are basically the same in both phases. Overall, the solvent effect was found to enhance the back-and-forth photo-switch efficiency between the Z and E isomers compared to the gas phase, while the quantum yields are reduced. But the solution yields of both the forward and backward photoreactions are still around 0.4. Therefore, BAB may have good photo-responsive properties if used as a photoactive unit in real systems. These results will facilitate future experimental and theoretical studies in this area to help design new azobenzene derivatives as photoactive units in biological processes, nanoscale devices, and photo-responsive materials.

  8. Ethoscopes: An open platform for high-throughput ethomics.

    Science.gov (United States)

    Geissmann, Quentin; Garcia Rodriguez, Luis; Beckwith, Esteban J; French, Alice S; Jamasb, Arian R; Gilestro, Giorgio F

    2017-10-01

    Here, we present the use of ethoscopes, which are machines for high-throughput analysis of behavior in Drosophila and other animals. Ethoscopes provide a software and hardware solution that is reproducible and easily scalable. They perform, in real-time, tracking and profiling of behavior by using a supervised machine learning algorithm, are able to deliver behaviorally triggered stimuli to flies in a feedback-loop mode, and are highly customizable and open source. Ethoscopes can be built easily by using 3D printing technology and rely on Raspberry Pi microcomputers and Arduino boards to provide affordable and flexible hardware. All software and construction specifications are available at http://lab.gilest.ro/ethoscope.

  9. Applications of High-Throughput Nucleotide Sequencing (PhD)

    DEFF Research Database (Denmark)

    Waage, Johannes

    The recent advent of high throughput sequencing of nucleic acids (RNA and DNA) has vastly expanded research into the functional and structural biology of the genome of all living organisms (and even a few dead ones). With this enormous and exponential growth in biological data generation come...... equally large demands in data handling, analysis and interpretation, perhaps defining the modern challenge of the computational biologist of the post-genomic era. The first part of this thesis consists of a general introduction to the history, common terms and challenges of next generation sequencing......, focusing on oft encountered problems in data processing, such as quality assurance, mapping, normalization, visualization, and interpretation. Presented in the second part are scientific endeavors representing solutions to problems of two sub-genres of next generation sequencing. For the first flavor, RNA-sequencing...

  10. Ethoscopes: An open platform for high-throughput ethomics.

    Directory of Open Access Journals (Sweden)

    Quentin Geissmann

    2017-10-01

    Full Text Available Here, we present the use of ethoscopes, which are machines for high-throughput analysis of behavior in Drosophila and other animals. Ethoscopes provide a software and hardware solution that is reproducible and easily scalable. They perform, in real-time, tracking and profiling of behavior by using a supervised machine learning algorithm, are able to deliver behaviorally triggered stimuli to flies in a feedback-loop mode, and are highly customizable and open source. Ethoscopes can be built easily by using 3D printing technology and rely on Raspberry Pi microcomputers and Arduino boards to provide affordable and flexible hardware. All software and construction specifications are available at http://lab.gilest.ro/ethoscope.

  11. Thermodynamic modeling of phase equilibria of semi-clathrate hydrates of CO2, CH4, or N2+tetra-n-butylammonium bromide aqueous solution

    DEFF Research Database (Denmark)

    Eslamimanesh, Ali; Mohammadi, Amir H.; Richon, Dominique

    2012-01-01

    ) aqueous solution. For modeling the hydrate phase, the van der Waals–Platteeuw (vdW–P) solid solution theory is used, revised with two modifications for evaluations of Langmuir constants and vapor pressure of water in the empty hydrate lattice, in which these values are supposed to be a function of TBAB......, the Non-Random Two-Liquid (NRTL) activity model is used. To calculate the mean activity coefficients of the electrolyte portion, a correlation on the basis of existing osmotic coefficient and activity coefficient values is employed. It is shown that the presented model results are in acceptable agreement...

  12. High Throughput PBTK: Open-Source Data and Tools for ...

    Science.gov (United States)

    Presentation on High Throughput PBTK at the PBK Modelling in Risk Assessment meeting in Ispra, Italy Presentation on High Throughput PBTK at the PBK Modelling in Risk Assessment meeting in Ispra, Italy

  13. Pseudomorphic replacement of diopside during interaction with (Ni,Mg)Cl2 aqueous solutions : Implications for the Ni-enrichment mechanism in talc- and serpentine-type phases

    NARCIS (Netherlands)

    Majumdar, Alik S.; King, Helen E.; John, Timm; Kusebauch, Christof; Putnis, Andrew

    2014-01-01

    A hydrothermal experimental study of diopside interaction with (Ni,Mg)Cl2 aqueous solutions has been carried out to clarify the replacement mechanism and pattern of element mobilization and its relevance to peridotite alteration. Three different solution compositions were used with Ni/Mg ratios of

  14. Protocol: A high-throughput DNA extraction system suitable for conifers

    Directory of Open Access Journals (Sweden)

    Rajora Om P

    2008-08-01

    Full Text Available Abstract Background High throughput DNA isolation from plants is a major bottleneck for most studies requiring large sample sizes. A variety of protocols have been developed for DNA isolation from plants. However, many species, including conifers, have high contents of secondary metabolites that interfere with the extraction process or the subsequent analysis steps. Here, we describe a procedure for high-throughput DNA isolation from conifers. Results We have developed a high-throughput DNA extraction protocol for conifers using an automated liquid handler and modifying the Qiagen MagAttract Plant Kit protocol. The modifications involve change to the buffer system and improving the protocol so that it almost doubles the number of samples processed per kit, which significantly reduces the overall costs. We describe two versions of the protocol: one for medium-throughput (MTP and another for high-throughput (HTP DNA isolation. The HTP version works from start to end in the industry-standard 96-well format, while the MTP version provides higher DNA yields per sample processed. We have successfully used the protocol for DNA extraction and genotyping of thousands of individuals of several spruce and a pine species. Conclusion A high-throughput system for DNA extraction from conifer needles and seeds has been developed and validated. The quality of the isolated DNA was comparable with that obtained from two commonly used methods: the silica-spin column and the classic CTAB protocol. Our protocol provides a fully automatable and cost effective solution for processing large numbers of conifer samples.

  15. High throughput electric thruster test stand design

    International Nuclear Information System (INIS)

    Guss, W.C.; Myer, R.C.; Post, R.S.; Torti, R.P.

    1987-05-01

    The difficulty in developing a test stand for electric (MPD or ion) thrusters involves the following issues: Pumping requirements for high speed and throughput, power supply requirements and associated waste heat removal, erosion of surfaces in contact with the plume and the lack of plume data required for test stand design. The pumping requirements which are dealt with here, have been so difficult to meet that little progress has been made on long pulse issues. A design is proposed using a surface pumping technology, titanium gettering, that has been developed in fusion research laboratories. The getter pumping must be used in a differential pumping scheme to handle the throughput and pumping speed requirements. By starting with short pulse experiments, plume data can be accumulated for the more critical design of the continuous operation test stand for MPD thruster life time tests

  16. Capillary-channeled polymer (C-CP) fibers as a stationary phase for sample clean-up of protein solutions for matrix-assisted laser/desorption ionization mass spectrometry.

    Science.gov (United States)

    Manard, Benjamin T; Marcus, R Kenneth

    2012-08-01

    Capillary-channeled polymer (C-CP) fibers are employed in a micropipette tip format to affect a stationary phase for the solid phase extraction (SPE) of proteins from buffer solutions prior to MALDI-MS analysis. Proteins readily adsorb to the polypropylene (PP) C-CP fibers while buffer species are easily washed off the tips using DI-H(2)O. Elution of the solutes is achieved with an aliquot of 50:50 ACN:H(2)O, which is compatible with the subsequent spotting on the MALDI target with the matrix solution. Lysozyme and cytochrome c are used as test species, with a primary buffer composition of 100 mM Tris-HCl. In this case, direct MALDI-MS produces no discernible protein signals. SPE on the C-CP fibers yields high fidelity mass spectra for 1 μL sample volumes. Limits of detection for cytochrome c in 100 mM Tris-HCl are on the order of 40 nM. Extraction of cytochrome c from buffer concentrations of up to 1 M Tris-HCl, provides signal recoveries that are suppressed by only ~50% versus neat protein solutions. Finally, extraction of 3.1 μM cytochrome c from a synthetic urine matrix exhibits excellent recovery.

  17. Capillary-Channeled Polymer (C-CP) Fibers as a Stationary Phase for Sample Clean-Up of Protein Solutions for Matrix-Assisted Laser/Desorption Ionization Mass Spectrometry

    Science.gov (United States)

    Manard, Benjamin T.; Marcus, R. Kenneth

    2012-08-01

    Capillary-channeled polymer (C-CP) fibers are employed in a micropipette tip format to affect a stationary phase for the solid phase extraction (SPE) of proteins from buffer solutions prior to MALDI-MS analysis. Proteins readily adsorb to the polypropylene (PP) C-CP fibers while buffer species are easily washed off the tips using DI-H2O. Elution of the solutes is achieved with an aliquot of 50:50 ACN:H2O, which is compatible with the subsequent spotting on the MALDI target with the matrix solution. Lysozyme and cytochrome c are used as test species, with a primary buffer composition of 100 mM Tris-HCl. In this case, direct MALDI-MS produces no discernible protein signals. SPE on the C-CP fibers yields high fidelity mass spectra for 1 μL sample volumes. Limits of detection for cytochrome c in 100 mM Tris-HCl are on the order of 40 nM. Extraction of cytochrome c from buffer concentrations of up to 1 M Tris-HCl, provides signal recoveries that are suppressed by only ~50 % versus neat protein solutions. Finally, extraction of 3.1 μM cytochrome c from a synthetic urine matrix exhibits excellent recovery.

  18. Microfluidic platforms for high-throughput mammalian cell printing, transfection, and dosage-dependent studies

    OpenAIRE

    Woodruff, Kristina Pan

    2017-01-01

    With the advent of high-throughput and genome-wide screening initiatives, there is a need for improved methods for cell-based assays. Current approaches require expensive equipment, rely on large-scale culturing formats not suited for small or rare sample types, or involve tedious manual handling. Microfluidic systems could provide a solution to these limitations, since these assays are accessible, miniaturized, and automated. When coupled with high-content analysis, microfluidics has the pot...

  19. A high throughput spectral image microscopy system

    Science.gov (United States)

    Gesley, M.; Puri, R.

    2018-01-01

    A high throughput spectral image microscopy system is configured for rapid detection of rare cells in large populations. To overcome flow cytometry rates and use of fluorophore tags, a system architecture integrates sample mechanical handling, signal processors, and optics in a non-confocal version of light absorption and scattering spectroscopic microscopy. Spectral images with native contrast do not require the use of exogeneous stain to render cells with submicron resolution. Structure may be characterized without restriction to cell clusters of differentiation.

  20. On the Achievable Throughput Over TVWS Sensor Networks.

    Science.gov (United States)

    Caleffi, Marcello; Cacciapuoti, Angela Sara

    2016-03-30

    In this letter, we study the throughput achievable by an unlicensed sensor network operating over TV white space spectrum in presence of coexistence interference. Through the letter, we first analytically derive the achievable throughput as a function of the channel ordering. Then, we show that the problem of deriving the maximum expected throughput through exhaustive search is computationally unfeasible. Finally, we derive a computational-efficient algorithm characterized by polynomial-time complexity to compute the channel set maximizing the expected throughput and, stemming from this, we derive a closed-form expression of the maximum expected throughput. Numerical simulations validate the theoretical analysis.

  1. High Throughput Neuro-Imaging Informatics

    Directory of Open Access Journals (Sweden)

    Michael I Miller

    2013-12-01

    Full Text Available This paper describes neuroinformatics technologies at 1 mm anatomical scale based on high throughput 3D functional and structural imaging technologies of the human brain. The core is an abstract pipeline for converting functional and structural imagery into their high dimensional neuroinformatic representations index containing O(E3-E4 discriminating dimensions. The pipeline is based on advanced image analysis coupled to digital knowledge representations in the form of dense atlases of the human brain at gross anatomical scale. We demonstrate the integration of these high-dimensional representations with machine learning methods, which have become the mainstay of other fields of science including genomics as well as social networks. Such high throughput facilities have the potential to alter the way medical images are stored and utilized in radiological workflows. The neuroinformatics pipeline is used to examine cross-sectional and personalized analyses of neuropsychiatric illnesses in clinical applications as well as longitudinal studies. We demonstrate the use of high throughput machine learning methods for supporting (i cross-sectional image analysis to evaluate the health status of individual subjects with respect to the population data, (ii integration of image and non-image information for diagnosis and prognosis.

  2. Experimental and first-principles calculation study of the pressure-induced transitions to a metastable phase in GaP O4 and in the solid solution AlP O4-GaP O4

    Science.gov (United States)

    Angot, E.; Huang, B.; Levelut, C.; Le Parc, R.; Hermet, P.; Pereira, A. S.; Aquilanti, G.; Frapper, G.; Cambon, O.; Haines, J.

    2017-08-01

    α -Quartz-type gallium phosphate and representative compositions in the AlP O4-GaP O4 solid solution were studied by x-ray powder diffraction and absorption spectroscopy, Raman scattering, and by first-principles calculations up to pressures of close to 30 GPa. A phase transition to a metastable orthorhombic high-pressure phase along with some of the stable orthorhombic C m c m CrV O4 -type material is found to occur beginning at 9 GPa at 320 ∘C in GaP O4 . In the case of the AlP O4-GaP O4 solid solution at room temperature, only the metastable orthorhombic phase was obtained above 10 GPa. The possible crystal structures of the high-pressure forms of GaP O4 were predicted from first-principles calculations and the evolutionary algorithm USPEX. A predicted orthorhombic structure with a P m n 21 space group with the gallium in sixfold and phosphorus in fourfold coordination was found to be in the best agreement with the combined experimental data from x-ray diffraction and absorption and Raman spectroscopy. This method is found to very powerful to better understand competition between different phase transition pathways at high pressure.

  3. Phase Equilibria and Magnetic Phases in the Ce-Fe-Co-B System

    Directory of Open Access Journals (Sweden)

    Tian Wang

    2016-12-01

    Full Text Available Ce-Fe-Co-B is a promising system for permanent magnets. A high-throughput screening method combining diffusion couples, key alloys, Scanning Electron Microscope/Wavelength Dispersive X-ray Spectroscope (SEM/WDS, and Magnetic Force Microscope (MFM is used in this research to understand the phase equilibria and to explore promising magnetic phases in this system. Three magnetic phases were detected and their homogeneity ranges were determined at 900 °C, which were presented by the formulae: Ce2Fe14−xCoxB (0 ≤ x ≤ 4.76, CeCo4−xFexB (0 ≤ x ≤ 3.18, and Ce3Co11−x FexB4 (0 ≤ x ≤ 6.66. The phase relations among the magnetic phases in this system have been studied. Ce2(Fe, Co14B appears to have stronger magnetization than Ce(Co, Fe4B and Ce3(Co, Fe11B4 from MFM analysis when comparing the magnetic interactions of selected key alloys. Also, a non-magnetic CeCo12−xFexB6 (0 ≤ x ≤ 8.74 phase was detected in this system. A boron-rich solid solution with Ce13FexCoyB45 (32 ≤ x ≤ 39, 3 ≤ y ≤ 10 chemical composition was also observed. However, the crystal structure of this phase could not be found in the literature. Moreover, ternary solid solutions ε1 (Ce2Fe17−xCox (0 ≤ x ≤ 12.35 and ε2 (Ce2Co17−xFex (0 ≤ x ≤ 3.57 were found to form between Ce2Fe17 and Ce2Co17 in the Ce-Fe-Co ternary system at 900 °C.

  4. The Effects of Topology on Throughput Capacity of Large Scale Wireless Networks

    Directory of Open Access Journals (Sweden)

    Qiuming Liu

    2017-03-01

    Full Text Available In this paper, we jointly consider the inhomogeneity and spatial dimension in large scale wireless networks. We study the effects of topology on the throughput capacity. This problem is inherently difficult since it is complex to handle the interference caused by simultaneous transmission. To solve this problem, we, according to the inhomogeneity of topology, divide the transmission into intra-cluster transmission and inter-cluster transmission. For the intra-cluster transmission, a spheroidal percolation model is constructed. The spheroidal percolation model guarantees a constant rate when a power control strategy is adopted. We also propose a cube percolation mode for the inter-cluster transmission. Different from the spheroidal percolation model, a constant transmission rate can be achieved without power control. For both transmissions, we propose a routing scheme with five phases. By comparing the achievable rate of each phase, we get the rate bottleneck, which is the throughput capacity of the network.

  5. Throughput Maximization for Sensor-Aided Cognitive Radio Networks with Continuous Energy Arrivals

    Directory of Open Access Journals (Sweden)

    Thanh-Tung Nguyen

    2015-11-01

    Full Text Available We consider a Sensor-Aided Cognitive Radio Network (SACRN in which sensors capable of harvesting energy are distributed throughout the network to support secondary transmitters for sensing licensed channels in order to improve both energy and spectral efficiency. Harvesting ambient energy is one of the most promising solutions to mitigate energy deficiency, prolong device lifetime, and partly reduce the battery size of devices. So far, many works related to SACRN have considered single secondary users capable of harvesting energy in whole slot as well as short-term throughput. In the paper, we consider two types of energy harvesting sensor nodes (EHSN: Type-I sensor nodes will harvest ambient energy in whole slot duration, whereas type-II sensor nodes will only harvest energy after carrying out spectrum sensing. In the paper, we also investigate long-term throughput in the scheduling window, and formulate the throughput maximization problem by considering energy-neutral operation conditions of type-I and -II sensors and the target detection probability. Through simulations, it is shown that the sensing energy consumption of all sensor nodes can be efficiently managed with the proposed scheme to achieve optimal long-term throughput in the window.

  6. Throughput Maximization for Sensor-Aided Cognitive Radio Networks with Continuous Energy Arrivals.

    Science.gov (United States)

    Nguyen, Thanh-Tung; Koo, Insoo

    2015-11-27

    We consider a Sensor-Aided Cognitive Radio Network (SACRN) in which sensors capable of harvesting energy are distributed throughout the network to support secondary transmitters for sensing licensed channels in order to improve both energy and spectral efficiency. Harvesting ambient energy is one of the most promising solutions to mitigate energy deficiency, prolong device lifetime, and partly reduce the battery size of devices. So far, many works related to SACRN have considered single secondary users capable of harvesting energy in whole slot as well as short-term throughput. In the paper, we consider two types of energy harvesting sensor nodes (EHSN): Type-I sensor nodes will harvest ambient energy in whole slot duration, whereas type-II sensor nodes will only harvest energy after carrying out spectrum sensing. In the paper, we also investigate long-term throughput in the scheduling window, and formulate the throughput maximization problem by considering energy-neutral operation conditions of type-I and -II sensors and the target detection probability. Through simulations, it is shown that the sensing energy consumption of all sensor nodes can be efficiently managed with the proposed scheme to achieve optimal long-term throughput in the window.

  7. A primer on high-throughput computing for genomic selection.

    Science.gov (United States)

    Wu, Xiao-Lin; Beissinger, Timothy M; Bauck, Stewart; Woodward, Brent; Rosa, Guilherme J M; Weigel, Kent A; Gatti, Natalia de Leon; Gianola, Daniel

    2011-01-01

    High-throughput computing (HTC) uses computer clusters to solve advanced computational problems, with the goal of accomplishing high-throughput over relatively long periods of time. In genomic selection, for example, a set of markers covering the entire genome is used to train a model based on known data, and the resulting model is used to predict the genetic merit of selection candidates. Sophisticated models are very computationally demanding and, with several traits to be evaluated sequentially, computing time is long, and output is low. In this paper, we present scenarios and basic principles of how HTC can be used in genomic selection, implemented using various techniques from simple batch processing to pipelining in distributed computer clusters. Various scripting languages, such as shell scripting, Perl, and R, are also very useful to devise pipelines. By pipelining, we can reduce total computing time and consequently increase throughput. In comparison to the traditional data processing pipeline residing on the central processors, performing general-purpose computation on a graphics processing unit provide a new-generation approach to massive parallel computing in genomic selection. While the concept of HTC may still be new to many researchers in animal breeding, plant breeding, and genetics, HTC infrastructures have already been built in many institutions, such as the University of Wisconsin-Madison, which can be leveraged for genomic selection, in terms of central processing unit capacity, network connectivity, storage availability, and middleware connectivity. Exploring existing HTC infrastructures as well as general-purpose computing environments will further expand our capability to meet increasing computing demands posed by unprecedented genomic data that we have today. We anticipate that HTC will impact genomic selection via better statistical models, faster solutions, and more competitive products (e.g., from design of marker panels to realized

  8. High-throughput DNA extraction of forensic adhesive tapes.

    Science.gov (United States)

    Forsberg, Christina; Jansson, Linda; Ansell, Ricky; Hedman, Johannes

    2016-09-01

    Tape-lifting has since its introduction in the early 2000's become a well-established sampling method in forensic DNA analysis. Sampling is quick and straightforward while the following DNA extraction is more challenging due to the "stickiness", rigidity and size of the tape. We have developed, validated and implemented a simple and efficient direct lysis DNA extraction protocol for adhesive tapes that requires limited manual labour. The method uses Chelex beads and is applied with SceneSafe FAST tape. This direct lysis protocol provided higher mean DNA yields than PrepFiler Express BTA on Automate Express, although the differences were not significant when using clothes worn in a controlled fashion as reference material (p=0.13 and p=0.34 for T-shirts and button-down shirts, respectively). Through in-house validation we show that the method is fit-for-purpose for application in casework, as it provides high DNA yields and amplifiability, as well as good reproducibility and DNA extract stability. After implementation in casework, the proportion of extracts with DNA concentrations above 0.01ng/μL increased from 71% to 76%. Apart from providing higher DNA yields compared with the previous method, the introduction of the developed direct lysis protocol also reduced the amount of manual labour by half and doubled the potential throughput for tapes at the laboratory. Generally, simplified manual protocols can serve as a cost-effective alternative to sophisticated automation solutions when the aim is to enable high-throughput DNA extraction of complex crime scene samples. Copyright © 2016 The Authors. Published by Elsevier Ireland Ltd.. All rights reserved.

  9. High throughput phenotyping for aphid resistance in large plant collections

    Directory of Open Access Journals (Sweden)

    Chen Xi

    2012-08-01

    Full Text Available Abstract Background Phloem-feeding insects are among the most devastating pests worldwide. They not only cause damage by feeding from the phloem, thereby depleting the plant from photo-assimilates, but also by vectoring viruses. Until now, the main way to prevent such problems is the frequent use of insecticides. Applying resistant varieties would be a more environmental friendly and sustainable solution. For this, resistant sources need to be identified first. Up to now there were no methods suitable for high throughput phenotyping of plant germplasm to identify sources of resistance towards phloem-feeding insects. Results In this paper we present a high throughput screening system to identify plants with an increased resistance against aphids. Its versatility is demonstrated using an Arabidopsis thaliana activation tag mutant line collection. This system consists of the green peach aphid Myzus persicae (Sulzer and the circulative virus Turnip yellows virus (TuYV. In an initial screening, with one plant representing one mutant line, 13 virus-free mutant lines were identified by ELISA. Using seeds produced from these lines, the putative candidates were re-evaluated and characterized, resulting in nine lines with increased resistance towards the aphid. Conclusions This M. persicae-TuYV screening system is an efficient, reliable and quick procedure to identify among thousands of mutated lines those resistant to aphids. In our study, nine mutant lines with increased resistance against the aphid were selected among 5160 mutant lines in just 5 months by one person. The system can be extended to other phloem-feeding insects and circulative viruses to identify insect resistant sources from several collections, including for example genebanks and artificially prepared mutant collections.

  10. Investigation of electrohydrodynamic behaviors from open planar solution under rod-induced electrospinning

    Science.gov (United States)

    Wu, Dezhi; Sun, Yu; Teh, Kwok Siong; Zhu, Yuchao; Luo, Yihui; Deng, Lei; Zhao, Libo; Luo, Guoxi; Zhao, Yang; Wang, Lingyun; Sun, Daoheng

    2017-11-01

    Understanding and controlling the electrohydrodynamic (EHD) behaviors of polymer solutions are of great importance to the design and fabrication of micro/nano devices and sensors. In this work, rod-induced electrospinning (RIES) was used as a versatile technique to study and characterize the EHD behaviors of polyethylene oxide solution during the electrospinning process. In RIES, a grounded insulated rod moves back and forth several millimeters above an open bath of polymer solution subjected to high voltage to induce the formation of Taylor cones that lead to subsequent polymer jet emissions from the solution surface. Using a phase field method, we performed finite element analysis to explore the EHD behaviors of air-polymer interface in RIES process to better understand fundamentals of this process. Pertinent theories such as phase field theories and electric field theories were briefly discussed to provide relevant background to the techniques used in this work. We investigated the RIES process and the effect of the diameter of the induction rod, applied voltage and solution conductivity on the formation of the jets. The numerical results of the formation and merging process of the jets based on different experimental parameters are in good agreement with experimental observations and provide a better understanding of the RIES process to improve the throughput of nanofibers.

  11. A high-throughput colourimetric method for the determination of pH in crystallization screens

    OpenAIRE

    Kirkwood, Jobie; Wilson, Julie; O'keefe, Simon; Hargreaves, David

    2014-01-01

    The crystallization of proteins is dependent on the careful control of numerous parameters, one of these being pH. The pH of crystallization is generally reported as that of the buffer; however, the true pH has been found to be as many as four pH units away. Measurement of pH with a meter is time-consuming and requires the reformatting of the crystallization solution. To overcome this, a high-throughput method for pH determination of buffered solutions has been developed with results comparab...

  12. Photo-induced isomerization of ethylene-bridged azobenzene explored by ab initio based non-adiabatic dynamics simulation: A comparative investigation of the isomerization in the gas and solution phases

    Energy Technology Data Exchange (ETDEWEB)

    Cao Jun; Liu Lihong; Fang Weihai [Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875 (China); Xie Zhizhong [Department of Chemistry, School of Science, Wuhan University of Technology, Wuhan 430070 (China); Zhang Yong [Department of Chemistry, Chemical Biology, and Biomedical Engineering, Stevens Institute of Technology, Castle Point on Hudson, Hoboken, New Jersey 07030 (United States)

    2013-04-07

    Azobenzene is one of the most widely used photoactive units and recently an ethylene-bridged azobenzene (BAB) was reported to have greatly enhanced conversion efficiency, quantum yield, and other favorable properties. As the first step towards exploring its photo-switchable character in real systems, we report here a systematic study on the photoisomerization dynamics between trans (E) and cis (Z) isomers in the gas phase and the CH{sub 3}OH solution, using ab initio based surface hopping and molecular dynamics, which is the first report of dynamics simulation to reveal the environmental effects on BAB photoreactions. Results show that while the relatively faster S{sub 1} relaxation of the photo-induced E{yields}Z process is only mildly affected by the solvent effect, the relatively slower S{sub 1} relaxation of the reverse reaction becomes even slower in the solution compared to the gas phase. The subsequent S{sub 0} dynamics from the conical intersection between S{sub 1} and S{sub 0} (CI{sub E}) to Z is accelerated in solution compared to the gas phase because of avoided re-crossing to the S{sub 1} state, while the S{sub 0} dynamics from the conical intersection between S{sub 1} and S{sub 0} (CI{sub Z}) to E are basically the same in both phases. Overall, the solvent effect was found to enhance the back-and-forth photo-switch efficiency between the Z and E isomers compared to the gas phase, while the quantum yields are reduced. But the solution yields of both the forward and backward photoreactions are still around 0.4. Therefore, BAB may have good photo-responsive properties if used as a photoactive unit in real systems. These results will facilitate future experimental and theoretical studies in this area to help design new azobenzene derivatives as photoactive units in biological processes, nanoscale devices, and photo-responsive materials.

  13. Six switches solution for single-phase AC/DC/AC converter with capability of second-order power mitigation in DC-link capacitor

    DEFF Research Database (Denmark)

    Liu, Xiong; Wang, Peng; Loh, Poh Chiang

    2011-01-01

    This paper proposes an approach for DC-link second-order harmonic power cancellation in single-phase AC/DC/AC converter with reduced number of switches. The proposed six-switch converter has two bridges with three switches in each of them, where the middle switch in each bridge is shared by the AC....../DC rectifier and DC/AC inverter. A small size DC-link capacitor can be achieved through coordination control of rectifier and inverter to cancel the second-order oscillation power. Maximum available phase difference between rectifier’s and inverter’s modulation references is investigated to be dependent...... on their modulation indices of the six-switch converter, and high modulation indices are proved to be feasible for second-order power cancellation in the DC-link based on the phase difference analysis. Both reduced switch numbers and DC electrolytic capacitor size can be achieved using the proposed converter...

  14. Automated Phase Mapping with AgileFD and its Application to Light Absorber Discovery in the V-Mn-Nb Oxide System.

    Science.gov (United States)

    Suram, Santosh K; Xue, Yexiang; Bai, Junwen; Le Bras, Ronan; Rappazzo, Brendan; Bernstein, Richard; Bjorck, Johan; Zhou, Lan; van Dover, R Bruce; Gomes, Carla P; Gregoire, John M

    2017-01-09

    Rapid construction of phase diagrams is a central tenet of combinatorial materials science with accelerated materials discovery efforts often hampered by challenges in interpreting combinatorial X-ray diffraction data sets, which we address by developing AgileFD, an artificial intelligence algorithm that enables rapid phase mapping from a combinatorial library of X-ray diffraction patterns. AgileFD models alloying-based peak shifting through a novel expansion of convolutional nonnegative matrix factorization, which not only improves the identification of constituent phases but also maps their concentration and lattice parameter as a function of composition. By incorporating Gibbs' phase rule into the algorithm, physically meaningful phase maps are obtained with unsupervised operation, and more refined solutions are attained by injecting expert knowledge of the system. The algorithm is demonstrated through investigation of the V-Mn-Nb oxide system where decomposition of eight oxide phases, including two with substantial alloying, provides the first phase map for this pseudoternary system. This phase map enables interpretation of high-throughput band gap data, leading to the discovery of new solar light absorbers and the alloying-based tuning of the direct-allowed band gap energy of MnV 2 O 6 . The open-source family of AgileFD algorithms can be implemented into a broad range of high throughput workflows to accelerate materials discovery.

  15. Mesoscopic Simulations of the Phase Behavior of Aqueous EO 19 PO 29 EO 19 Solutions Confined and Sheared by Hydrophobic and Hydrophilic Surfaces

    KAUST Repository

    Liu, Hongyi

    2012-01-25

    The MesoDyn method is used to investigate associative structures in aqueous solution of a nonionic triblock copolymer consisting of poly(propylene oxide) capped on both ends with poly(ethylene oxide) chains. The effect of adsorbing (hydrophobic) and nonadsorbing (hydrophilic) solid surfaces in contact with aqueous solutions of the polymer is elucidated. The macromolecules form self-assembled structures in solution. Confinement under shear forces is investigated in terms of interfacial behavior and association. The formation of micelles under confinement between hydrophilic surfaces occurs faster than in bulk aqueous solution while layered structures assemble when the polymers are confined between hydrophobic surfaces. Micelles are deformed under shear rates of 1 μs -1 and eventually break to form persistent, adsorbed layered structures. As a result, surface damage under frictional forces is prevented. Overall, this study indicates that aqueous triblock copolymers of poly(ethylene oxide) (PEO) and poly(propylene oxide) (PPO) (Pluronics, EO mPO nEO m) act as a boundary lubricant for hydrophobic surfaces but not for hydrophilic ones. © 2011 American Chemical Society.

  16. Vapor-liquid (VLE) and liquid-liquid (LLE) phase equilibria calculations for polystyrene plus methyleyclohexane and polystyrene plus cyclohexane solutions

    DEFF Research Database (Denmark)

    Wilczura-Wachnik, H.; Jonsdottir, Svava Osk

    2006-01-01

    as with three UNIFAC type group contribution models: Entropic Free Volume + UNIFAC VLE 1 coeff., Entropic Free Volume + UNIFAC VLE 2coeff., and Oishi-Prausnitz + UNIFAC VLE 2coeff. Solvent activities were calculated for the polystyrene + cyclohexane and polystyrene + methylcyclohcxane solutions, and compared...

  17. SODIUM DI-N-DODECYL PHOSPHATE VESICLES IN AQUEOUS-SOLUTION - EFFECTS OF ETHANOL, PROPANOL, AND TETRAHYDROFURAN ON THE GEL TO LIQUID-PHASE TRANSITION

    NARCIS (Netherlands)

    BLANDAMER, MJ; BRIGGS, B; BUTT, MD; WATERS, M; CULLIS, PM; ENGBERTS, JBFN; HOEKSTRA, D; MOHANTY, RK

    1994-01-01

    For aqueous solutions containing vesicles formed by sodium di-n-dodecyl phosphate, the gel to liquid-crystal transition occurs near 35 degrees C, the temperature T-m. When ethanol is added, T-m decreases, but the scan shows evidence of several transitions as more alcohol is added. The effect of

  18. Calculation of Phase Velocities of Traveling Waves in a Cylindrical Shell Based on the Solution Analysis of Boundary Problem of Forced Oscillations

    Directory of Open Access Journals (Sweden)

    V. O. Kaledin

    2014-01-01

    Full Text Available In this paper we consider a moving orthotropic cylindrical shell of rotation. The purpose is to assess the choice of kinematic hypothesis for calculating the phase velocities of cylindrical shells. The comparison was done for the two hypotheses, namely: those of Timoshenko and Kirchhoff-Love. The calculation was performed under the following assumptions: all Poisson's ratios of orthotropic material were taken to be zero; the principal axes of anisotropy coincide with the lines of curvature, the coefficients of mutual influence of forces per unit length and bending moments were taken to be zero, which is valid for sufficiently thin shells. Analysis of the phase velocity of the cylindrical shell has shown that at low frequencies of traveling wave Timoshenko’s hypothesis gives an infinite value of the phase velocity. However, with increasing frequency of the traveling wave phase velocities obtained with different kinematic hypotheses, in the limit approach each other. Additionally, this article presents a numerical calculation of the phase velocity of the traveling waves. Calculation technique developed by V.O. Kaledin is based on the assumption that the traveling (direct and reflected waves, forming a standing wave, are in superposition at sustained forced vibrations of a shell. Next, the analytical results, obtained for a cylindrical shell with the harmonic disturbing force acting at the front edge, have been compared with the numerical results obtained under the same assumptions. The difference between the numerical and analytical results is less than 1,5%.We note that many of the well-known works mention low accuracy when using the Kirchhoff-Love hypothesis to calculate phase velocities of the second and higher forms in thin cylindrical shells of rotation. This work is soundly refutes this claim and can form the basis of further studies of wave processes in shells of rotation of arbitrary Gaussian curvature using the Kirchhoff

  19. High-throughput methods for electron crystallography.

    Science.gov (United States)

    Stokes, David L; Ubarretxena-Belandia, Iban; Gonen, Tamir; Engel, Andreas

    2013-01-01

    Membrane proteins play a tremendously important role in cell physiology and serve as a target for an increasing number of drugs. Structural information is key to understanding their function and for developing new strategies for combating disease. However, the complex physical chemistry associated with membrane proteins has made them more difficult to study than their soluble cousins. Electron crystallography has historically been a successful method for solving membrane protein structures and has the advantage of providing a native lipid environment for these proteins. Specifically, when membrane proteins form two-dimensional arrays within a lipid bilayer, electron microscopy can be used to collect images and diffraction and the corresponding data can be combined to produce a three-dimensional reconstruction, which under favorable conditions can extend to atomic resolution. Like X-ray crystallography, the quality of the structures are very much dependent on the order and size of the crystals. However, unlike X-ray crystallography, high-throughput methods for screening crystallization trials for electron crystallography are not in general use. In this chapter, we describe two alternative methods for high-throughput screening of membrane protein crystallization within the lipid bilayer. The first method relies on the conventional use of dialysis for removing detergent and thus reconstituting the bilayer; an array of dialysis wells in the standard 96-well format allows the use of a liquid-handling robot and greatly increases throughput. The second method relies on titration of cyclodextrin as a chelating agent for detergent; a specialized pipetting robot has been designed not only to add cyclodextrin in a systematic way, but to use light scattering to monitor the reconstitution process. In addition, the use of liquid-handling robots for making negatively stained grids and methods for automatically imaging samples in the electron microscope are described.

  20. MAPPER: high-throughput maskless lithography

    Science.gov (United States)

    Wieland, M. J.; de Boer, G.; ten Berge, G. F.; Jager, R.; van de Peut, T.; Peijster, J. J. M.; Slot, E.; Steenbrink, S. W. H. K.; Teepen, T. F.; van Veen, A. H. V.; Kampherbeek, B. J.

    2009-03-01

    Maskless electron beam lithography, or electron beam direct write, has been around for a long time in the semiconductor industry and was pioneered from the mid-1960s onwards. This technique has been used for mask writing applications as well as device engineering and in some cases chip manufacturing. However because of its relatively low throughput compared to optical lithography, electron beam lithography has never been the mainstream lithography technology. To extend optical lithography double patterning, as a bridging technology, and EUV lithography are currently explored. Irrespective of the technical viability of both approaches, one thing seems clear. They will be expensive [1]. MAPPER Lithography is developing a maskless lithography technology based on massively-parallel electron-beam writing with high speed optical data transport for switching the electron beams. In this way optical columns can be made with a throughput of 10-20 wafers per hour. By clustering several of these columns together high throughputs can be realized in a small footprint. This enables a highly cost-competitive alternative to double patterning and EUV alternatives. In 2007 MAPPER obtained its Proof of Lithography milestone by exposing in its Demonstrator 45 nm half pitch structures with 110 electron beams in parallel, where all the beams where individually switched on and off [2]. In 2008 MAPPER has taken a next step in its development by building several tools. The objective of building these tools is to involve semiconductor companies to be able to verify tool performance in their own environment. To enable this, the tools will have a 300 mm wafer stage in addition to a 110-beam optics column. First exposures at 45 nm half pitch resolution have been performed and analyzed. On the same wafer it is observed that all beams print and based on analysis of 11 beams the CD for the different patterns is within 2.2 nm from target and the CD uniformity for the different patterns is better

  1. A scanning tunneling microscopy investigation of the phases formed by the sulfur adsorption on Au(100) from an alkaline solution of 1,4-piperazine(bis)-dithiocarbamate of potassium

    International Nuclear Information System (INIS)

    Martínez, Javier A.; Valenzuela B, José; Cao Milán, R.; Herrera, José; Farías, Mario H.; Hernández, Mayra P.

    2014-01-01

    Highlights: • New phases of sulfur on gold: hexamer and (√(2)×√(2)) were observed by STM. • Hexamers and (√(2)×√(2)) structures coexist with well-known octomers. • Formation of sulfur multilayer by K 2 DTC 2 pz hydrolysis under alkaline condition. • Top octomer layer have dynamic behavior while (√(2)×√(2)) and hexamer were static. • A model is presented to explain sulfur multilayer formation on Au(100). - Abstract: Piperazine-dithiocarbamate of potassium (K 2 DTC 2 pz) was used as a new precursor for the spontaneous deposition of sulfur on the Au(100) surface in alkaline solution. Two new sulfur phases were studied by scanning tunneling microscopy (STM). These phases were formed by six sulfur atoms (S 6 phase, hexamer) and by four sulfur atoms (S 4 phase, tetramer with (√(2)×√(2)) structure), and they were observed in coexistence with the well-known quasi-square patterns formed by eight sulfur atoms (S 8 phase, octomer). A model was proposed where sulfur multilayers were formed by a (√(2)×√(2)) phase adsorbed directly on the gold surface while one of the other structures: hexamers or octomers were deposited on top. Sulfur layers were formed on gold terraces, vacancies and islands produced by lifting reconstructed surface. Sequential high-resolution STM images allowed the direct observation of the dynamic of the octomers, while the (√(2)×√(2)) structure remained static. Images also showed the reversible association/dissociation of the octomer

  2. A scanning tunneling microscopy investigation of the phases formed by the sulfur adsorption on Au(100) from an alkaline solution of 1,4-piperazine(bis)-dithiocarbamate of potassium

    Energy Technology Data Exchange (ETDEWEB)

    Martínez, Javier A. [Instituto de Ciencia y Tecnología de Materiales (IMRE), Universidad de La Habana, Zapata y G, El Vedado, Plaza de la Revolución, La Habana 10400 (Cuba); Valenzuela B, José [Centro de Nanociencias y Nanotecnología (CNyN), Universidad Nacional Autónoma de México (UNAM) , km 107 Carretera Tijuana-Ensenada, Ensenada, BC 22860 (Mexico); Cao Milán, R. [Facultad de Química, Universidad de La Habana, Zapata y G, El Vedado, Plaza de la Revolución, La Habana 10400 (Cuba); Herrera, José [Instituto de Ciencia y Tecnología de Materiales (IMRE), Universidad de La Habana, Zapata y G, El Vedado, Plaza de la Revolución, La Habana 10400 (Cuba); Farías, Mario H. [Centro de Nanociencias y Nanotecnología (CNyN), Universidad Nacional Autónoma de México (UNAM) , km 107 Carretera Tijuana-Ensenada, Ensenada, BC 22860 (Mexico); Hernández, Mayra P., E-mail: mayrap@fisica.uh.cu [Instituto de Ciencia y Tecnología de Materiales (IMRE), Universidad de La Habana, Zapata y G, El Vedado, Plaza de la Revolución, La Habana 10400 (Cuba)

    2014-11-30

    Highlights: • New phases of sulfur on gold: hexamer and (√(2)×√(2)) were observed by STM. • Hexamers and (√(2)×√(2)) structures coexist with well-known octomers. • Formation of sulfur multilayer by K{sub 2}DTC{sub 2}pz hydrolysis under alkaline condition. • Top octomer layer have dynamic behavior while (√(2)×√(2)) and hexamer were static. • A model is presented to explain sulfur multilayer formation on Au(100). - Abstract: Piperazine-dithiocarbamate of potassium (K{sub 2}DTC{sub 2}pz) was used as a new precursor for the spontaneous deposition of sulfur on the Au(100) surface in alkaline solution. Two new sulfur phases were studied by scanning tunneling microscopy (STM). These phases were formed by six sulfur atoms (S{sub 6} phase, hexamer) and by four sulfur atoms (S{sub 4} phase, tetramer with (√(2)×√(2)) structure), and they were observed in coexistence with the well-known quasi-square patterns formed by eight sulfur atoms (S{sub 8} phase, octomer). A model was proposed where sulfur multilayers were formed by a (√(2)×√(2)) phase adsorbed directly on the gold surface while one of the other structures: hexamers or octomers were deposited on top. Sulfur layers were formed on gold terraces, vacancies and islands produced by lifting reconstructed surface. Sequential high-resolution STM images allowed the direct observation of the dynamic of the octomers, while the (√(2)×√(2)) structure remained static. Images also showed the reversible association/dissociation of the octomer.

  3. Phase separation phenomena in solutions of poly(2,6-dimethyl-1,4-phenyleneoxide) in mixtures of trichloroethylene, 1-octanol, and methanol: Relationship to membrane formation

    NARCIS (Netherlands)

    Wijmans, J.G.; Rutten, H.J.J.; Smolders, C.A.

    1985-01-01

    The phase boundaries in the quaternary system consisting of the polymer poly(2,6-dimethyl-1,4-phenyleneoxide) (PPO[Note ][PPO is a registered trademark of the General Electric Company.]), the solvent trichloroethylene (TCE), and the nonsolvents 1-octanol (OcOH) and methanol (MeOH) are determined.

  4. SALT-INDUCED TRANSITION FROM A MICELLAR TO A LAMELLAR LIQUID-CRYSTALLINE PHASE IN DILUTE MIXTURES OF ANIONIC AND NONIONIC SURFACTANTS IN AQUEOUS-SOLUTION

    NARCIS (Netherlands)

    SEIN, A; ENGBERTS, JBFN; VANDERLINDEN, E; VANDEPAS, JC

    In dilute mixtures of anionic surfactant, sodium dodecylbenzenesulfonate (NaDoBS), and nonionic poly(ethylene oxide) alkyl monoether (C13-15E(7)) a transition from a micellar to a lamellar phase is found at high salting-out electrolyte (NaCit) concentrations. With an increase of the salt

  5. Separation Optimization of a Mixture of Ionized and Non-Ionized Solutes under Isocratic and Gradient Conditions in Reversed-Phase HPLC by Means of Microsoft Excel Spreadsheets

    Directory of Open Access Journals (Sweden)

    Chrysostomi Zisi

    2018-03-01

    Full Text Available Τhe crucial role of mobile phase pH for optimizing the separation of a mixture of ionized and non-ionized compounds on a Phenomenex extended pH-range reversed-phase column (Kinetex 5 µm EVO C18 was examined. A previously developed Excel-spreadsheet-based software was used for the whole separation optimization procedure of the sample of interest under isocratic conditions as well as under single linear organic modifier-gradients in different eluent pHs. The importance and the advantages of performing a computer-aided separation optimization compared with a trial-and-error optimization method were realized. Additionally, this study showed that the optimized separation conditions for a given stationary phase may be used to achieve successful separations on new columns of the same type and size. In general, the results of this work could give chromatographers a feel of confidence to establish desired separations of a mixture of ionizable and neutral compounds in reversed-phase columns.

  6. A liquid-phase microextraction method, combining a dual gauge microsyringe with a hollow fiber membrane, for the determination of organochlorine pesticides in aqueous solution by gas chromatography/ion trap mass spectrometry.

    Science.gov (United States)

    Yan, Chih-Hao; Wu, Hui-Fen

    2004-01-01

    A liquid-phase microextraction (LPME) method has been demonstrated for the extraction and determination of organochlorine pesticides (OCPs) in aqueous solution. The method combines a dual gauge microsyringe with a hollow fiber membrane (LPME/DGM-HF) followed by detection by gas chromatography/ion trap mass spectrometry (GC/ITMS). The advantages include speed, low solvent and sample consumption, simplicity and ease of use. The extraction time, solvent selection, salt concentration and sample stirring rate have been investigated in order to optimize extraction efficiency. The viability is evaluated by measuring the linearity and detection limit of the five OCPs in aqueous solution. Detection linearity for the OCPs has been achieved over a range of concentrations between 1 and 500 microg/L (r2 > 0.930), with a detection limit of 0.1 microg/L for each OCP. Copyright 2004 John Wiley & Sons, Ltd.

  7. Formation of solid phases in highly concentrated solutions by zirconium in the system ZrO/sub 2/-SO/sub 3/-H/sub 2/O at 20 deg C

    Energy Technology Data Exchange (ETDEWEB)

    Godneva, M.M.; Motov, D.L.; Okhrimenko, R.F.; Rys' kina, M.P. (AN SSSR, Kol' skij Filial. Inst. Khimii i Tekhnologii Redkikh Ehlementov)

    1984-11-01

    The ZrO-SO/sub 3/-H/sub 2/O system is studied at 20 deg C in the concentration range of 2-40 mass % ZrO/sub 2/ and 2-45% SO/sub 3/ using ultrasonic treatment of solutions and vacuum concentration. When a number of solutions, two-phase crystal sediments are prepared mainly consisting of the main sulfate with the ratio SO/sub 3/:Zr=0.76 and zirconium monosulfate. It is shown that between the branches of the main zirconium sulfate with SO/sub 3/:Zr=0.76 and disulfate an extinguished branch of zirconium monosulfate and a range of glasses is placed.

  8. PHASE-TRANSITIONS IN THE BILAYERS OF VESICLES FORMED FROM BINARY-MIXTURES OF SYMMETRICAL DI-N-ALKYLPHOSPHATES IN AQUEOUS-SOLUTIONS

    NARCIS (Netherlands)

    BLANDAMER, MJ; BRIGGS, B; CULLIS, PM; ENGBERTS, JBFN; WAGENAAR, A; SMITS, E; HOEKSTRA, D; KACPERSKA, A

    1994-01-01

    Vesicles in aqueous solutions were prepared from binary equimolar mixtures of di-n-alkyl-phosphates (sodium and potassium), (R(1)O)(2)PO(2)(-)M(+) and (R(2)O)(2)PO(2)(-)M(+). When the number of carbon atoms in R(1) and R(2) differs by two and when R(1) or R(2) = C12H25, C14H29, C16H33 and C18H37 the

  9. Temperature-induced phase separation and hydration in aqueous polymer solutions studied by NMR and IR spectroscopy: comparison of poly(N-vinylcaprolactam) and acrylamide-based polymers

    Czech Academy of Sciences Publication Activity Database

    Spěváček, Jiří; Dybal, Jiří

    2014-01-01

    Roč. 336, č. 1 (2014), s. 39-46 ISSN 1022-1360. [International IUPAC Conference on Polymer-Solvent Complexes and Intercalates /9./ - POLYSOLVAT-9. Kiev, 11.09.2012-14.09.2012] R&D Projects: GA ČR GA202/09/1281 Institutional support: RVO:61389013 Keywords : aqueous polymer solutions * FT-IR * NMR Subject RIV: CD - Macromolecular Chemistry

  10. The Effect of Fe-enrich Phase on the Pitting Corrosion Resistance of Al Alloy in Various Neutral Sodium Chloride Solutions

    OpenAIRE

    Priyotomo, Gadang; Gede Putrayasa Astawa, I Nyoman

    2014-01-01

    The pitting corrosion of 5052 alloy was investigated as function of chloride concentrations by using an electrochemical method, scanning electron microscope and energy dispersive X-Ray spectroscopy in neutral sodium chloride solutions at 293 K.  The pitting corrosion of pure Al was also investigated under the same experimental condition for the comparison. The pitting potential obtained for 5052 alloy and pure Al decreased with increasing chloride concentration.  The pitting potential of pure...

  11. (Nbx, Zr1-x)4AlC3 MAX Phase Solid Solutions: Processing, Mechanical Properties, and Density Functional Theory Calculations.

    Science.gov (United States)

    Lapauw, Thomas; Tytko, Darius; Vanmeensel, Kim; Huang, Shuigen; Choi, Pyuck-Pa; Raabe, Dierk; Caspi, El'ad N; Ozeri, Offir; To Baben, Moritz; Schneider, Jochen M; Lambrinou, Konstantina; Vleugels, Jozef

    2016-06-06

    The solubility of zirconium (Zr) in the Nb4AlC3 host lattice was investigated by combining the experimental synthesis of (Nbx, Zr1-x)4AlC3 solid solutions with density functional theory calculations. High-purity solid solutions were prepared by reactive hot pressing of NbH0.89, ZrH2, Al, and C starting powder mixtures. The crystal structure of the produced solid solutions was determined using X-ray and neutron diffraction. The limited Zr solubility (maximum of 18.5% of the Nb content in the host lattice) in Nb4AlC3 observed experimentally is consistent with the calculated minimum in the energy of mixing. The lattice parameters and microstructure were evaluated over the entire solubility range, while the chemical composition of (Nb0.85, Zr0.15)4AlC3 was mapped using atom probe tomography. The hardness, Young's modulus, and fracture toughness at room temperature as well as the high-temperature flexural strength and E-modulus of (Nb0.85, Zr0.15)4AlC3 were investigated and compared to those of pure Nb4AlC3. Quite remarkably, an appreciable increase in fracture toughness was observed from 6.6 ± 0.1 MPa/m(1/2) for pure Nb4AlC3 to 10.1 ± 0.3 MPa/m(1/2) for the (Nb0.85, Zr0.15)4AlC3 solid solution.

  12. NCBI GEO: archive for high-throughput functional genomic data

    OpenAIRE

    Barrett, Tanya; Troup, Dennis B.; Wilhite, Stephen E.; Ledoux, Pierre; Rudnev, Dmitry; Evangelista, Carlos; Kim, Irene F.; Soboleva, Alexandra; Tomashevsky, Maxim; Marshall, Kimberly A.; Phillippy, Katherine H.; Sherman, Patti M.; Muertter, Rolf N.; Edgar, Ron

    2008-01-01

    The Gene Expression Omnibus (GEO) at the National Center for Biotechnology Information (NCBI) is the largest public repository for high-throughput gene expression data. Additionally, GEO hosts other categories of high-throughput functional genomic data, including those that examine genome copy number variations, chromatin structure, methylation status and transcription factor binding. These data are generated by the research community using high-throughput technologies like microarrays and, m...

  13. A Programmable, Scalable-Throughput Interleaver

    Directory of Open Access Journals (Sweden)

    Rijshouwer EJC

    2010-01-01

    Full Text Available The interleaver stages of digital communication standards show a surprisingly large variation in throughput, state sizes, and permutation functions. Furthermore, data rates for 4G standards such as LTE-Advanced will exceed typical baseband clock frequencies of handheld devices. Multistream operation for Software Defined Radio and iterative decoding algorithms will call for ever higher interleave data rates. Our interleave machine is built around 8 single-port SRAM banks and can be programmed to generate up to 8 addresses every clock cycle. The scalable architecture combines SIMD and VLIW concepts with an efficient resolution of bank conflicts. A wide range of cellular, connectivity, and broadcast interleavers have been mapped on this machine, with throughputs up to more than 0.5 Gsymbol/second. Although it was designed for channel interleaving, the application domain of the interleaver extends also to Turbo interleaving. The presented configuration of the architecture is designed as a part of a programmable outer receiver on a prototype board. It offers (near universal programmability to enable the implementation of new interleavers. The interleaver measures 2.09 m in 65 nm CMOS (including memories and proves functional on silicon.

  14. High-Throughput Scoring of Seed Germination.

    Science.gov (United States)

    Ligterink, Wilco; Hilhorst, Henk W M

    2017-01-01

    High-throughput analysis of seed germination for phenotyping large genetic populations or mutant collections is very labor intensive and would highly benefit from an automated setup. Although very often used, the total germination percentage after a nominated period of time is not very informative as it lacks information about start, rate, and uniformity of germination, which are highly indicative of such traits as dormancy, stress tolerance, and seed longevity. The calculation of cumulative germination curves requires information about germination percentage at various time points. We developed the GERMINATOR package: a simple, highly cost-efficient, and flexible procedure for high-throughput automatic scoring and evaluation of germination that can be implemented without the use of complex robotics. The GERMINATOR package contains three modules: (I) design of experimental setup with various options to replicate and randomize samples; (II) automatic scoring of germination based on the color contrast between the protruding radicle and seed coat on a single image; and (III) curve fitting of cumulative germination data and the extraction, recap, and visualization of the various germination parameters. GERMINATOR is a freely available package that allows the monitoring and analysis of several thousands of germination tests, several times a day by a single person.

  15. Modeling Steroidogenesis Disruption Using High-Throughput ...

    Science.gov (United States)

    Environmental chemicals can elicit endocrine disruption by altering steroid hormone biosynthesis and metabolism (steroidogenesis) causing adverse reproductive and developmental effects. Historically, a lack of assays resulted in few chemicals having been evaluated for effects on steroidogenesis. The steroidogenic pathway is a series of hydroxylation and dehydrogenation steps carried out by CYP450 and hydroxysteroid dehydrogenase enzymes, yet the only enzyme in the pathway for which a high-throughput screening (HTS) assay has been developed is aromatase (CYP19A1), responsible for the aromatization of androgens to estrogens. Recently, the ToxCast HTS program adapted the OECD validated H295R steroidogenesis assay using human adrenocortical carcinoma cells into a high-throughput model to quantitatively assess the concentration-dependent (0.003-100 µM) effects of chemicals on 10 steroid hormones including progestagens, androgens, estrogens and glucocorticoids. These results, in combination with two CYP19A1 inhibition assays, comprise a large dataset amenable to clustering approaches supporting the identification and characterization of putative mechanisms of action (pMOA) for steroidogenesis disruption. In total, 514 chemicals were tested in all CYP19A1 and steroidogenesis assays. 216 chemicals were identified as CYP19A1 inhibitors in at least one CYP19A1 assay. 208 of these chemicals also altered hormone levels in the H295R assay, suggesting 96% sensitivity in the

  16. Effect of Kangfuxin Solution on Chemo/Radiotherapy-Induced Mucositis in Nasopharyngeal Carcinoma Patients: A Multicenter, Prospective Randomized Phase III Clinical Study

    Directory of Open Access Journals (Sweden)

    Yangkun Luo

    2016-01-01

    Full Text Available Objective. To evaluate the efficacy and safety of Kangfuxin Solution, a pure Chinese herbal medicine, on mucositis induced by chemoradiotherapy in nasopharyngeal carcinoma patients. Methods. A randomized, parallel-group, multicenter clinical study was performed. A total of 240 patients were randomized to receive either Kangfuxin Solution (test group or compound borax gargle (control group during chemoradiotherapy. Oral mucositis, upper gastrointestinal mucositis, and oral pain were evaluated by Common Terminology Criteria for Adverse Events (CTCAE v3.0 and the Verbal Rating Scale (VRS. Results. Of 240 patients enrolled, 215 were eligible for efficacy analysis. Compared with the control group, the incidence and severity of oral mucositis in the test group were significantly reduced (P=0.01. The time to different grade of oral mucositis occurrence (grade 1, 2, or 3 was longer in test group (P<0.01, and the accumulated radiation dose was also higher in test group comparing to the control group (P<0.05. The test group showed lower incidence of oral pain and gastrointestinal mucositis than the control group (P<0.01. No significant adverse events were observed. Conclusion. Kangfuxin Solution demonstrated its superiority to compound borax gargle on mucositis induced by chemoradiotherapy. Its safety is acceptable for clinical application.

  17. Solution-processed flexible planar perovskite solar cells: A strategy to enhance efficiency by controlling the ZnO electron transfer layer, PbI2 phase, and CH3NH3PbI3 morphologies

    Science.gov (United States)

    Jung, Kyungeun; Lee, Jeongwon; Kim, Joosun; Chae, Weon-Sik; Lee, Man-Jong

    2016-08-01

    This paper reports a synergistic strategy to enhance the power conversion efficiency (PCE) of flexible planar perovskite solar cells (PSCs) by controlling the thickness of the ZnO electron transport layer (ETL), PbI2 phase, and size/morphology of the perovskite (MAPbI3) absorber layer. To optimize the size/morphology of MAPbI3 via a two-step spin coating process, various volumes of CH3NH3I precursor solutions with a constant concentration were continuously coated, which greatly affected the grain growth condition of the MAPbI3. In addition, the remnant PbI2 phase in the MAPbI3, which acted as a recombination barrier, was simultaneously controlled. This strategic method to synergistically combine the major factors affecting the final PCE resulted in the best efficiency of 12.3%, which is the highest efficiency among ZnO-ETL-based flexible planar PSCs to date.

  18. Student throughput variables and properties: Varying cohort sizes

    Directory of Open Access Journals (Sweden)

    Lucas C.A. Stoop

    2017-11-01

    Full Text Available A recent research paper described how student throughput variables and properties combine to explain the behaviour of stationary or simplified throughput systems. Such behaviour can be understood in terms of the locus of a point in the triangular admissible region of the H-S plane, where H represents headcounts and S successful credits, each depending on the system properties at that point. The efficiency of the student throughput process is given by the ratio S/H. Simplified throughput systems are characterised by stationary graduation and dropout patterns of students as well as by annual intakes of student cohorts of equal size. The effect of varying the size of the annual intakes of student cohorts is reported on here. The observations made lead to the establishment of a more generalised student throughput theory which includes the simplified theory as a special case. The generalised theory still retains the notion of a triangular admissible region in the H-S plane but with the size and shape of the triangle depending on the size of the student cohorts. The ratio S/H again emerges as the process efficiency measure for throughput systems in general with unchanged roles assigned to important system properties. This theory provides for a more fundamental understanding of student throughput systems encountered in real life. Significance: A generalised stationary student throughput theory through varying cohort sizes allows for a far better understanding of real student throughput systems.

  19. PFP total process throughput calculation and basis of estimate

    International Nuclear Information System (INIS)

    SINCLAIR, J.C.

    1999-01-01

    The PFP Process Throughput Calculation and Basis of Estimate document provides the calculated value and basis of estimate for process throughput associated with material stabilization operations conducted in 234-52 Building. The process throughput data provided reflects the best estimates of material processing rates consistent with experience at the Plutonium Finishing Plant (PFP) and other U.S. Department of Energy (DOE) sites. The rates shown reflect demonstrated capacity during ''full'' operation. They do not reflect impacts of building down time. Therefore, these throughput rates need to have a Total Operating Efficiency (TOE) factor applied

  20. New approach to increase the gas throughput through mica track microfilters by changing their pore structure

    International Nuclear Information System (INIS)

    Shi-lun Guo; Tress, G.; Vater, P.; Khan, E.U.; Dersch, R.; Plachky, M.; Brandt, R.; Khan, H.A.

    1986-01-01

    A new approach has been developed to increase the gas throughput of nuclear track microfilters by changing the structure of the etched channels. This can be achieved by reducing the pore length of the filters and by changing the etched channel to two open funnels with a short neck in-between. The mica track microfilters are etched with hot concentrated NaOH solution only. The bulk etch rate is found to be 100 A h -1 . The structure of the mica pores has been studied in detail with optical and scanning electron microscopes. We find that the etching behavior of mica is anisotropic in several directions. A ''funnel-neck-funnel'' structure has been formed in mica by etching in NaOH. The gas throughput increase has been calculated from the modified structure of the mica pore. (author)

  1. Throughput maximization for buffer-aided hybrid half-/full-duplex relaying with self-interference

    KAUST Repository

    Khafagy, Mohammad Galal

    2015-06-01

    In this work, we consider a two-hop cooperative setting where a source communicates with a destination through an intermediate relay node with a buffer. Unlike the existing body of work on buffer-aided half-duplex relaying, we consider a hybrid half-/full-duplex relaying scenario with loopback interference in the full-duplex mode. Depending on the channel outage and buffer states that are assumed available at the transmitters, the source and relay may either transmit simultaneously or revert to orthogonal transmission. Specifically, a joint source/relay scheduling and relaying mode selection mechanism is proposed to maximize the end-to-end throughput. The throughput maximization problem is converted to a linear program where the exact global optimal solution is efficiently obtained via standard convex/linear numerical optimization tools. Finally, the theoretical findings are corroborated with event-based simulations to provide the necessary performance validation.

  2. An Effective Continuum Model for the Liquid-to-Gas Phase Change in a Porous Medium Driven by Solute Diffusion: I. Constant Pressure Decline Rates

    Energy Technology Data Exchange (ETDEWEB)

    Tsimpanogiannis, Ioannis N.; Yortsos, Yanis C.

    2001-08-15

    This report, focuses on the isothermal gas phase growth from a supersaturated, slightly compressible, binary liquid in a porous medium. This is driven by mass transfer, the extent of which is controlled by the application of either a constant-rate decline of the system pressure or the withdrawal of the liquid at a constant rate. This report deals with the first process. Pressure depletion due to constant-rate liquid withdrawal is analyzed in a companion report .

  3. NMR and DSC study of temperature-induced phase transition in aqueous solutions of poly(N-isopropylmethacrylamide-co-acrylamide) copolymers

    Czech Academy of Sciences Publication Activity Database

    Šťastná, J.; Hanyková, L.; Spěváček, Jiří

    2012-01-01

    Roč. 290, č. 17 (2012), s. 1811-1817 ISSN 0303-402X R&D Projects: GA ČR GA202/09/1281 Institutional research plan: CEZ:AV0Z40500505 Institutional support: RVO:61389013 Keywords : temperature induced phase transition * thermosensitive copolymer * poly(N-isopropylmethacrylamide-co- acrylamide ) Subject RIV: CD - Macromolecular Chemistry Impact factor: 2.161, year: 2012

  4. Interactions of hydrated divalent metal cations with nucleic acid bases. How to relate the gas phase data to solution situation and binding selectivity in nucleic acids

    Czech Academy of Sciences Publication Activity Database

    Šponer, Judit E.; Sychrovský, Vladimír; Hobza, Pavel; Šponer, Jiří

    2004-01-01

    Roč. 6, č. 10 (2004), s. 2772-2780 ISSN 1463-9076 R&D Projects: GA MŠk LN00A016; GA MŠk LN00A032 Grant - others:Wellcome Trust(GB) GR067507MF Institutional research plan: CEZ:AV0Z5004920 Keywords : nucleic acids * gas phase * guanine Subject RIV: BO - Biophysics Impact factor: 2.076, year: 2004

  5. Increasing bioanalytical throughput using pcSFC-MS/MS: 10 minutes per 96-well plate.

    Science.gov (United States)

    Hoke, S H; Tomlinson, J A; Bolden, R D; Morand, K L; Pinkston, J D; Wehmeyer, K R

    2001-07-01

    The utility of packed-column supercritical, subcritical, and enhanced fluidity liquid chromatographies (pcSFC) for high-throughput applications has increased during the past few years. In contrast to traditional reversed-phase liquid chromatography, the addition of a volatile component to the mobile phase, such as CO2, produces a lower mobile-phase viscosity. This allows the use of higher flow rates which can translate into faster analysis times. In addition, the resulting mobile phase is considerably more volatile than the aqueous-based mobile phases that are typically used with LC-MS, allowing the entire effluent to be directed into the MS interface. High-throughput bioanalytical quantitation using pcSFC-MS/MS for pharmacokinetics applications is demonstrated in this report using dextromethorphan as a model compound. Plasma samples were prepared by automated liquid/liquid extraction in the 96-well format prior to pcSFC-MS/MS analysis. Three days of validation data are provided along with study sample data from a patient dosed with commercially available Vicks 44. Using pcSFC and MS/MS, dextromethorphan was quantified in 96-well plates at a rate of approximately 10 min/plate with average intraday accuracy of 9% or better. Daily relative standard deviations (RSDs) were less than 10% for the 2.21 and 14.8 ng/mL quality control (QC) samples, while the RSDs were less than 15% at the 0.554 ng/mL QC level.

  6. A Barcoding Strategy Enabling Higher-Throughput Library Screening by Microscopy.

    Science.gov (United States)

    Chen, Robert; Rishi, Harneet S; Potapov, Vladimir; Yamada, Masaki R; Yeh, Vincent J; Chow, Thomas; Cheung, Celia L; Jones, Austin T; Johnson, Terry D; Keating, Amy E; DeLoache, William C; Dueber, John E

    2015-11-20

    Dramatic progress has been made in the design and build phases of the design-build-test cycle for engineering cells. However, the test phase usually limits throughput, as many outputs of interest are not amenable to rapid analytical measurements. For example, phenotypes such as motility, morphology, and subcellular localization can be readily measured by microscopy, but analysis of these phenotypes is notoriously slow. To increase throughput, we developed microscopy-readable barcodes (MiCodes) composed of fluorescent proteins targeted to discernible organelles. In this system, a unique barcode can be genetically linked to each library member, making possible the parallel analysis of phenotypes of interest via microscopy. As a first demonstration, we MiCoded a set of synthetic coiled-coil leucine zipper proteins to allow an 8 × 8 matrix to be tested for specific interactions in micrographs consisting of mixed populations of cells. A novel microscopy-readable two-hybrid fluorescence localization assay for probing candidate interactions in the cytosol was also developed using a bait protein targeted to the peroxisome and a prey protein tagged with a fluorescent protein. This work introduces a generalizable, scalable platform for making microscopy amenable to higher-throughput library screening experiments, thereby coupling the power of imaging with the utility of combinatorial search paradigms.

  7. Influence of PbCl2 content in PbI2 solution of DMF on the absorption, crystal phase, morphology of lead halide thin films and photovoltaic performance in planar perovskite solar cells

    International Nuclear Information System (INIS)

    Wang, Mao; Shi, Chengwu; Zhang, Jincheng; Wu, Ni; Ying, Chao

    2015-01-01

    In this paper, the influence of PbCl 2 content in PbI 2 solution of DMF on the absorption, crystal phase and morphology of lead halide thin films was systematically investigated and the photovoltaic performance of the corresponding planar perovskite solar cells was evaluated. The result revealed that the various thickness lead halide thin film with the small sheet-like, porous morphology and low crystallinity can be produced by adding PbCl 2 powder into PbI 2 solution of DMF as a precursor solution. The planar perovskite solar cell based on the 300-nm-thick CH 3 NH 3 PbI 3−x Cl x thin film by the precursor solution with the mixture of 0.80 M PbI 2 and 0.20 M PbCl 2 exhibited the optimum photoelectric conversion efficiency of 10.12% along with an open-circuit voltage of 0.93 V, a short-circuit photocurrent density of 15.70 mA cm −2 and a fill factor of 0.69. - Graphical abstract: The figure showed the surface and cross-sectional SEM images of lead halide thin films using the precursor solutions: (a) 0.80 M PbI 2 , (b) 0.80 M PbI 2 +0.20 M PbCl 2 , (c) 0.80 M PbI 2 +0.40 M PbCl 2 , and (d) 0.80 M PbI 2 +0.60 M PbCl 2 . With the increase of the PbCl 2 content in precursor solution, the size of the lead halide nanosheet decreased and the corresponding thin films gradually turned to be porous with low crystallinity. - Highlights: • Influence of PbCl 2 content on absorption, crystal phase and morphology of thin film. • Influence of perovskite film thickness on photovoltaic performance of solar cell. • Lead halide thin film with small sheet-like, porous morphology and low crystallinity. • Planar solar cell with 300 nm-thick perovskite thin film achieved PCE of 10.12%.

  8. A production throughput forecasting system in an automated hard disk drive test operation using GRNN

    Energy Technology Data Exchange (ETDEWEB)

    Samattapapong, N.; Afzulpurkar, N.

    2016-07-01

    The goal of this paper is to develop a pragmatic system of a production throughput forecasting system for an automated test operation in a hard drive manufacturing plant. The accurate forecasting result is necessary for the management team to response to any changes in the production processes and the resources allocations. In this study, we design a production throughput forecasting system in an automated test operation in hard drive manufacturing plant. In the proposed system, consists of three main stages. In the first stage, a mutual information method was adopted for selecting the relevant inputs into the forecasting model. In the second stage, a generalized regression neural network (GRNN) was implemented in the forecasting model development phase. Finally, forecasting accuracy was improved by searching the optimal smoothing parameter which selected from comparisons result among three optimization algorithms: particle swarm optimization (PSO), unrestricted search optimization (USO) and interval halving optimization (IHO). The experimental result shows that (1) the developed production throughput forecasting system using GRNN is able to provide forecasted results close to actual values, and to projected the future trends of production throughput in an automated hard disk drive test operation; (2) An IHO algorithm performed as superiority appropriate optimization method than the other two algorithms. (3) Compared with current forecasting system in manufacturing, the results show that the proposed system’s performance is superior to the current system in prediction accuracy and suitable for real-world application. The production throughput volume is a key performance index of hard disk drive manufacturing systems that need to be forecast. Because of the production throughput forecasting result is useful information for management team to respond to any changing in production processes and resources allocation. However, a practically forecasting system for

  9. Phase equilibrium properties of binary aqueous solutions containing ethanediamine, 1,2-diaminopropane, 1,3-diaminopropane, or 1,4-diaminobutane at several temperatures

    Energy Technology Data Exchange (ETDEWEB)

    Ahmed, Nouria Chiali-Baba [LATA2M, Laboratoire de Thermodynamique Appliquee et Modelisation Moleculaire, University AbouBekr Belkaid of Tlemcen, P.O. Box 119, Tlemcen 13000 (Algeria); Negadi, Latifa, E-mail: l_negadi@mail.univ-tlemcen.d [LATA2M, Laboratoire de Thermodynamique Appliquee et Modelisation Moleculaire, University AbouBekr Belkaid of Tlemcen, P.O. Box 119, Tlemcen 13000 (Algeria); Mokbel, Ilham; Jose, Jacques [LSA, Laboratoire des Sciences Analytiques, CNRS-UMR 5180, Universite Claude Bernard - Lyon I. 43, Bd du 11 Novembre 1918, Villeurbanne Cedex 69622 (France)

    2011-05-15

    Research highlights: Vapour pressures of ethanediamine (EDA), 1,2-diaminopropane, 1,3-diaminopropane (1,3-DAP), or 1,4-diaminobutane (1,4-DAB) aqueous solutions are reported between (293 and 363) K. The two first mixtures show negative azeotropic behaviour. The aqueous solutions of EDA, 1,2-DAP, or 1,3-DAP exhibit negative G{sup E} whereas the one containing 1,4-DAB shows either negative G{sup E} or sinusoidal shape for G{sup E}. - Abstract: The vapour pressures of {l_brace}ethanediamine (EDA) + water{r_brace}, {l_brace}1,2-diaminopropane (1,2-DAP) + water{r_brace}, {l_brace}1,3-diaminopropane (1,3-DAP) + water{r_brace} or {l_brace}1,4-diaminobutane (1,4-DAB) + water{r_brace} binary mixtures, and of pure EDA, 1,2-DAP, 1,3-DAP, 1,4-DAB, and water components were measured by means of two static devices at temperatures between (293 and 363) K. The data were correlated with the Antoine equation. From these data, the excess Gibbs function (G{sup E}) was calculated for several constant temperatures and fitted to a fourth-order Redlich-Kister equation using the Barker's method. The {l_brace}ethanediamine (EDA) + water{r_brace}, and {l_brace}1,2-diaminopropane (1,2-DAP) + water{r_brace} binary systems show negative azeotropic behaviour. The aqueous solutions of EDA, 1,2-DAP, or 1,3-DAP exhibit negative deviations in G{sup E} for all investigated temperatures over the whole composition range whereas the (1,4-DAB + water) binary mixture shows negative G{sup E} for temperatures (293.15 < T/K < 353.15) and a sinusoidal shape for G{sup E} at T = 363.15 K.

  10. High throughput single-cell and multiple-cell micro-encapsulation.

    Science.gov (United States)

    Lagus, Todd P; Edd, Jon F

    2012-06-15

    signals from bioreactor products. Drops also provide the ability to re-merge drops into larger aqueous samples or with other drops for intercellular signaling studies. The reduction in dilution implies stronger detection signals for higher accuracy measurements as well as the ability to reduce potentially costly sample and reagent volumes. Encapsulation of cells in drops has been utilized to improve detection of protein expression, antibodies, enzymes, and metabolic activity for high throughput screening, and could be used to improve high throughput cytometry. Additional studies present applications in bio-electrospraying of cell containing drops for mass spectrometry and targeted surface cell coatings. Some applications, however, have been limited by the lack of ability to control the number of cells encapsulated in drops. Here we present a method of ordered encapsulation which increases the demonstrated encapsulation efficiencies for one and two cells and may be extrapolated for encapsulation of a larger number of cells. To achieve monodisperse drop generation, microfluidic "flow focusing" enables the creation of controllable-size drops of one fluid (an aqueous cell mixture) within another (a continuous oil phase) by using a nozzle at which the streams converge. For a given nozzle geometry, the drop generation frequency f and drop size can be altered by adjusting oil and aqueous flow rates Q(oil) and Q(aq). As the flow rates increase, the flows may transition from drop generation to unstable jetting of aqueous fluid from the nozzle. When the aqueous solution contains suspended particles, particles become encapsulated and isolated from one another at the nozzle. For drop generation using a randomly distributed aqueous cell suspension, the average fraction of drops D(k) containing k cells is dictated by Poisson statistics, where D(k) = λ(k) exp(-λ)/(k!) and λ is the average number of cells per drop. The fraction of cells which end up in the "correctly" encapsulated

  11. High-Throughput Analysis of Enzyme Activities

    Energy Technology Data Exchange (ETDEWEB)

    Lu, Guoxin [Iowa State Univ., Ames, IA (United States)

    2007-01-01

    High-throughput screening (HTS) techniques have been applied to many research fields nowadays. Robot microarray printing technique and automation microtiter handling technique allows HTS performing in both heterogeneous and homogeneous formats, with minimal sample required for each assay element. In this dissertation, new HTS techniques for enzyme activity analysis were developed. First, patterns of immobilized enzyme on nylon screen were detected by multiplexed capillary system. The imaging resolution is limited by the outer diameter of the capillaries. In order to get finer images, capillaries with smaller outer diameters can be used to form the imaging probe. Application of capillary electrophoresis allows separation of the product from the substrate in the reaction mixture, so that the product doesn't have to have different optical properties with the substrate. UV absorption detection allows almost universal detection for organic molecules. Thus, no modifications of either the substrate or the product molecules are necessary. This technique has the potential to be used in screening of local distribution variations of specific bio-molecules in a tissue or in screening of multiple immobilized catalysts. Another high-throughput screening technique is developed by directly monitoring the light intensity of the immobilized-catalyst surface using a scientific charge-coupled device (CCD). Briefly, the surface of enzyme microarray is focused onto a scientific CCD using an objective lens. By carefully choosing the detection wavelength, generation of product on an enzyme spot can be seen by the CCD. Analyzing the light intensity change over time on an enzyme spot can give information of reaction rate. The same microarray can be used for many times. Thus, high-throughput kinetic studies of hundreds of catalytic reactions are made possible. At last, we studied the fluorescence emission spectra of ADP and obtained the detection limits for ADP under three different

  12. High-throughput investigation of catalysts for JP-8 fuel cracking to liquefied petroleum gas.

    Science.gov (United States)

    Bedenbaugh, John E; Kim, Sungtak; Sasmaz, Erdem; Lauterbach, Jochen

    2013-09-09

    Portable power technologies for military applications necessitate the production of fuels similar to LPG from existing feedstocks. Catalytic cracking of military jet fuel to form a mixture of C₂-C₄ hydrocarbons was investigated using high-throughput experimentation. Cracking experiments were performed in a gas-phase, 16-sample high-throughput reactor. Zeolite ZSM-5 catalysts with low Si/Al ratios (≤25) demonstrated the highest production of C₂-C₄ hydrocarbons at moderate reaction temperatures (623-823 K). ZSM-5 catalysts were optimized for JP-8 cracking activity to LPG through varying reaction temperature and framework Si/Al ratio. The reducing atmosphere required during catalytic cracking resulted in coking of the catalyst and a commensurate decrease in conversion rate. Rare earth metal promoters for ZSM-5 catalysts were screened to reduce coking deactivation rates, while noble metal promoters reduced onset temperatures for coke burnoff regeneration.

  13. Aromatic hydrazones derived from nicotinic acid hydrazide as fluorimetric pH sensing molecules: Structural analysis by computational and spectroscopic methods in solid phase and in solution

    Science.gov (United States)

    Benković, T.; Kenđel, A.; Parlov-Vuković, J.; Kontrec, D.; Chiş, V.; Miljanić, S.; Galić, N.

    2018-02-01

    Structural analyses of aroylhydrazones were performed by computational and spectroscopic methods (solid state NMR, 1 and 2D NMR spectroscopy, FT-IR (ATR) spectroscopy, Raman spectroscopy, UV-Vis spectrometry and spectrofluorimetry) in solid state and in solution. The studied compounds were N‧-(2,3-dihydroxyphenylmethylidene)-3-pyridinecarbohydrazide (1), N‧-(2,5-dihydroxyphenylmethylidene)-3-pyridinecarbohydrazide (2), N‧-(3-chloro-2-hydroxy-phenylmethylidene)-3-pyridinecarbohydrazide (3), and N‧-(2-hydroxy-4-methoxyphenyl-methylidene)-3-pyridinecarbohydrazide (4). Both in solid state and in solution, all compounds were in ketoamine form (form I, sbnd COsbnd NHsbnd Ndbnd Csbnd), stabilized by intramolecular H-bond between hydroxyl proton and nitrogen atom of the Cdbnd N group. In solid state, the Cdbnd O group of 1-4 were involved in additional intermolecular H-bond between closely packed molecules. Among hydrazones studied, the chloro- and methoxy-derivatives have shown pH dependent and reversible fluorescence emission connected to deprotonation/protonation of salicylidene part of the molecules. All findings acquired by experimental methods (NMR, IR, Raman, and UV-Vis spectra) were in excellent agreement with those obtained by computational methods.

  14. Aromatic hydrazones derived from nicotinic acid hydrazide as fluorimetric pH sensing molecules: Structural analysis by computational and spectroscopic methods in solid phase and in solution.

    Science.gov (United States)

    Benković, T; Kenđel, A; Parlov-Vuković, J; Kontrec, D; Chiş, V; Miljanić, S; Galić, N

    2018-02-05

    Structural analyses of aroylhydrazones were performed by computational and spectroscopic methods (solid state NMR, 1 and 2D NMR spectroscopy, FT-IR (ATR) spectroscopy, Raman spectroscopy, UV-Vis spectrometry and spectrofluorimetry) in solid state and in solution. The studied compounds were N'-(2,3-dihydroxyphenylmethylidene)-3-pyridinecarbohydrazide (1), N'-(2,5-dihydroxyphenylmethylidene)-3-pyridinecarbohydrazide (2), N'-(3-chloro-2-hydroxy-phenylmethylidene)-3-pyridinecarbohydrazide (3), and N'-(2-hydroxy-4-methoxyphenyl-methylidene)-3-pyridinecarbohydrazide (4). Both in solid state and in solution, all compounds were in ketoamine form (form I, CONHNC), stabilized by intramolecular H-bond between hydroxyl proton and nitrogen atom of the CN group. In solid state, the CO group of 1-4 were involved in additional intermolecular H-bond between closely packed molecules. Among hydrazones studied, the chloro- and methoxy-derivatives have shown pH dependent and reversible fluorescence emission connected to deprotonation/protonation of salicylidene part of the molecules. All findings acquired by experimental methods (NMR, IR, Raman, and UV-Vis spectra) were in excellent agreement with those obtained by computational methods. Copyright © 2017 Elsevier B.V. All rights reserved.

  15. Colligative properties of solutions: I. Fixed concentrations

    OpenAIRE

    Alexander, Kenneth; Biskup, Marek; Chayes, Lincoln

    2004-01-01

    Using the formalism of rigorous statistical mechanics, we study the phenomena of phase separation and freezing-point depression upon freezing of solutions. Specifically, we devise an Ising-based model of a solvent-solute system and show that, in the ensemble with a fixed amount of solute, a macroscopic phase separation occurs in an interval of values of the chemical potential of the solvent. The boundaries of the phase separation domain in the phase diagram are characterized and shown to asym...

  16. The solid solutions of rebulite and jankovićite in the phase system Tl2S-As2S3-Sb2S3

    DEFF Research Database (Denmark)

    Balic Zunic, Tonci; Moëlo, Yves; Karanovic, Ljiljana

    2015-01-01

    Syntheses along the Tl5(As,Sb)13S22 compositional line in the Tl2S-As2S3-Sb2S3 phase system showed that the compositional range of rebulite extends from Tl5As9.5Sb3.5S22 to Tl5As7.75Sb5.25S22. The Sb-rich end-member is in equilibrium with jankovićite of the ideal composition Tl5Sb7.5As5.5S22, whi...... vary from As- to Sb-dominated over the range of the solid solution. The change of the structural topology from jankovićite to rebulite, closely related but not identical structures, is explained through the necessity to accommodate the smaller volumes of the As coordination polyhedra......, and is accomplished through unit-cell twinning over the periodic (001)reb twin boundaries. The As end-member of the rebulite solid solution is in equilibrium with a phase of composition close to Tl2.4Sb0.68As7.18S13, interpreted as imhofite....

  17. High throughput assays for analyzing transcription factors.

    Science.gov (United States)

    Li, Xianqiang; Jiang, Xin; Yaoi, Takuro

    2006-06-01

    Transcription factors are a group of proteins that modulate the expression of genes involved in many biological processes, such as cell growth and differentiation. Alterations in transcription factor function are associated with many human diseases, and therefore these proteins are attractive potential drug targets. A key issue in the development of such therapeutics is the generation of effective tools that can be used for high throughput discovery of the critical transcription factors involved in human diseases, and the measurement of their activities in a variety of disease or compound-treated samples. Here, a number of innovative arrays and 96-well format assays for profiling and measuring the activities of transcription factors will be discussed.

  18. High-Throughput Process Development for Biopharmaceuticals.

    Science.gov (United States)

    Shukla, Abhinav A; Rameez, Shahid; Wolfe, Leslie S; Oien, Nathan

    2017-11-14

    The ability to conduct multiple experiments in parallel significantly reduces the time that it takes to develop a manufacturing process for a biopharmaceutical. This is particularly significant before clinical entry, because process development and manufacturing are on the "critical path" for a drug candidate to enter clinical development. High-throughput process development (HTPD) methodologies can be similarly impactful during late-stage development, both for developing the final commercial process as well as for process characterization and scale-down validation activities that form a key component of the licensure filing package. This review examines the current state of the art for HTPD methodologies as they apply to cell culture, downstream purification, and analytical techniques. In addition, we provide a vision of how HTPD activities across all of these spaces can integrate to create a rapid process development engine that can accelerate biopharmaceutical drug development. Graphical Abstract.

  19. High throughput miniature drug-screening platform using bioprinting technology

    International Nuclear Information System (INIS)

    Rodríguez-Dévora, Jorge I; Reyna, Daniel; Xu Tao; Zhang Bimeng; Shi Zhidong

    2012-01-01

    In the pharmaceutical industry, new drugs are tested to find appropriate compounds for therapeutic purposes for contemporary diseases. Unfortunately, novel compounds emerge at expensive prices and current target evaluation processes have limited throughput, thus leading to an increase of cost and time for drug development. This work shows the development of the novel inkjet-based deposition method for assembling a miniature drug-screening platform, which can realistically and inexpensively evaluate biochemical reactions in a picoliter-scale volume at a high speed rate. As proof of concept, applying a modified Hewlett Packard model 5360 compact disc printer, green fluorescent protein expressing Escherichia coli cells along with alginate gel solution have been arrayed on a coverslip chip under a repeatable volume of 180% ± 26% picoliters per droplet; subsequently, different antibiotic droplets were patterned on the spots of cells to evaluate the inhibition of bacteria for antibiotic screening. The proposed platform was compared to the current screening process, validating its effectiveness. The viability and basic function of the printed cells were evaluated, resulting in cell viability above 98% and insignificant or no DNA damage to human kidney cells transfected. Based on the reduction of investment and compound volume used by this platform, this technique has the potential to improve the actual drug discovery process at its target evaluation stage. (paper)

  20. High Throughput Determinations of Critical Dosing Parameters (IVIVE workshop)

    Science.gov (United States)

    High throughput toxicokinetics (HTTK) is an approach that allows for rapid estimations of TK for hundreds of environmental chemicals. HTTK-based reverse dosimetry (i.e, reverse toxicokinetics or RTK) is used in order to convert high throughput in vitro toxicity screening (HTS) da...