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Sample records for model sorptive phases

  1. Effect of Model Sorptive Phases on Phenanthrene Biodegradation: Different Enrichment Conditions Influence Bioavailability and Selection of Phenanthrene-Degrading Isolates

    PubMed Central

    Grosser, Robert J.; Friedrich, Michael; Ward, David M.; Inskeep, William P.

    2000-01-01

    The sorption of organic contaminants by natural organic matter (NOM) often limits substrate bioavailability and is an important factor affecting microbial degradation rates in soils and sediments. We hypothesized that reduced substrate bioavailability might influence which microbial assemblages are responsible for contaminant degradation under enrichment culture conditions. Our primary goal was to characterize enrichments in which different model organic solid phases were used to establish a range of phenanthrene bioavailabilities for soil microorganisms. Phenanthrene sorption coefficients (expressed as log KD values) ranged from 3.0 liters kg−1 for Amberlite carboxylic acid cation-exchange resin (AMB) to 3.5 liters kg−1 for Biobeads polyacrylic resin (SM7) and 4.2 liters kg−1 for Biobeads divinyl benzene resin (SM2). Enrichment cultures were established for control (no sorptive phase), sand, AMB, SM7, and SM2 treatments by using two contaminated soils (from Dover, Ohio, and Libby, Mont.) as the initial inocula. The effects of sorption by model phases on the degradation of phenanthrene were evaluated for numerous transfers in order to obtain stable microbial assemblages representative of sorptive and nonsorptive enrichment cultures and to eliminate the effects of the NOM present in the initial inoculum. Phenanthrene degradation rates were similar for each soil inoculum and ranged from 4 to 5 μmol day−1 for control and sand treatments to approximately 0.4 μmol day−1 in the presence of the SM7 sorptive phase. The rates of phenanthrene degradation in the highly sorptive SM2 enrichment culture were insignificant; consequently, stable microbial populations could not be obtained. Bacterial isolates obtained from serial dilutions of enrichment culture samples exhibited significant differences in rates of phenanthrene degradation performed in the presence of SM7, suggesting that enrichments performed in the presence of a sorptive phase selected for different

  2. Dual-phase twisters: a new approach to headspace sorptive extraction and stir bar sorptive extraction.

    PubMed

    Bicchi, Carlo; Cordero, Chiara; Liberto, Erica; Rubiolo, Patrizia; Sgorbini, Barbara; David, Frank; Sandra, Pat

    2005-11-11

    The fields of applicability of headspace sorptive extraction (HSSE) and stir bar sorptive extraction (SBSE) using polydimethylsiloxane (PDMS) as sorbent have been intensively discussed and widely described. One of the limits of sorptive extraction is that PDMS (i.e. an apolar phase) is the only polymer currently in use making it difficult to recover polar analytes from complex or multi-ingredient matrices and those with very volatile components (C1-C4 analytes). Dual-phase twisters are here introduced as new tools for HSSE and SBSE to overcome the above limits. Dual-phase twisters combine the concentration capabilities of two or more sampling materials operating in different ways (in this case sorption and adsorption). The new twisters consist of a short PDMS tube the ends of which are closed with two magnetic stoppers, thus creating an inner cavity that can be packed with different types of adsorbents like activated carbons. The concentration capability of dual-phase twisters was evaluated by using them for the HSSE and SBSE sampling of a number of matrices in the vegetable, food and environmental fields. The contributions made by different carbons to recovery, repeatability and intermediate precision were also investigated.

  3. Modeling of the viscoelastic mechano-sorptive behavior in wood

    NASA Astrophysics Data System (ADS)

    Dubois, Frédéric; Husson, Jean-Marie; Sauvat, Nicolas; Manfoumbi, Nicaise

    2012-11-01

    This paper focuses on the modeling of linearly viscoelastic, mechano-sorptive behavior and its effects during moisture content changes in timber. A generalized Kelvin-Voigt model integrating specific hygro-lock springs is developed and associated, in series, with a shrinkage-swelling element. The coupling between moisture content state and mechanical state implies an evolution in rheological parameters. This alternative approach leads to incorporating strain blockings during the drying period as well as memory effects during wetting phases after unloading. An incremental formulation is also established using a finite-element software, and, moreover, an experimental validation from tensile creep-recovery tests is presented.

  4. Ionic liquids intercalated in montmorillonite as the sorptive phase for the extraction of low-polarity organic compounds from water by rotating-disk sorptive extraction.

    PubMed

    Fiscal-Ladino, Jhon A; Obando-Ceballos, Mónica; Rosero-Moreano, Milton; Montaño, Diego F; Cardona, Wilson; Giraldo, Luis F; Richter, Pablo

    2017-02-08

    Montmorillonite (MMT) clays were modified by the intercalation into their galleries of ionic liquids (IL) based on imidazolium quaternary ammonium salts. This new eco-materials exhibited good features for use as a sorptive phase in the extraction of low-polarity analytes from aqueous samples. Spectroscopic analyses of the modified clays were conducted and revealed an increase in the basal spacing and a shifting of the reflection plane towards lower values as a consequence of the effective intercalation of organic cations into the MMT structure. The novel sorbent developed herein was assayed as the sorptive phase in rotating-disk sorptive extraction (RDSE), using polychlorinated biphenyls (PCBs), representative of low-polarity pollutants, as model analytes. The final determination was made by gas chromatography with electron capture detection. Among the synthetized sorptive phases, the selected system for analytical purposes consisted of MMT modified with the 1-hexadecyl-3-methylimidazolium bromide (HDMIM-Br) IL. Satisfactory analytical features were achieved using a sample volume of 5 mL: the relative recoveries from a wastewater sample were higher than 80%, the detection limits were between 3 ng L(-1) and 43 ng L(-1), the precision (within-run precision) expressed as the relative standard deviation ranged from 2% to 24%, and the enrichment factors ranged between 18 and 28. Using RDSE, the extraction efficiency achieved for the selected MMT-HDMIM-Br phase was compared with other commercial solid phases/supports, such as polypropylene, polypropylene with 1-octanol (as a supported liquid membrane), octadecyl (C18) and octyl (C8), and showed the highest response for all the studied analytes. Under the optimized extraction conditions, this new device was applied in the analysis of the influent of a wastewater treatment plant in Santiago (Chile), demonstrating its applicability through the good recoveries and precision achieved with real samples. Copyright © 2016

  5. Fabric phase sorptive extraction: Two practical sample pretreatment techniques for brominated flame retardants in water.

    PubMed

    Huang, Guiqi; Dong, Sheying; Zhang, Mengfei; Zhang, Haihan; Huang, Tinglin

    2016-09-15

    Sample pretreatment is the critical section for residue monitoring of hazardous pollutants. In this paper, using the cellulose fabric as host matrix, three extraction sorbents such as poly (tetrahydrofuran) (PTHF), poly (ethylene glycol) (PEG) and poly (dimethyldiphenylsiloxane) (PDMDPS), were prepared on the surface of the cellulose fabric. Two practical extraction techniques including stir bar fabric phase sorptive extraction (stir bar-FPSE) and magnetic stir fabric phase sorptive extraction (magnetic stir-FPSE) have been designed, which allow stirring of fabric phase sorbent during the whole extraction process. In the meantime, three brominated flame retardants (BFRs) [tetrabromobisphenol A (TBBPA), tetrabromobisphenol A bisallylether (TBBPA-BAE), tetrabromobisphenol A bis(2,3-dibromopropyl)ether (TBBPA-BDBPE)] in the water sample were selected as model analytes for the practical evaluation of the proposed two techniques using high-performance liquid chromatography (HPLC). Moreover, various experimental conditions affecting extraction process such as the type of fabric phase, extraction time, the amount of salt and elution conditions were also investigated. Due to the large sorbent loading capacity and unique stirring performance, both techniques possessed high extraction capability and fast extraction equilibrium. Under the optimized conditions, high recoveries (90-99%) and low limits of detection (LODs) (0.01-0.05 μg L(-1)) were achieved. In addition, the reproducibility was obtained by evaluating the intraday and interday precisions with relative standard deviations (RSDs) less than 5.1% and 6.8%, respectively. The results indicated that two pretreatment techniques were promising and practical for monitoring of hazardous pollutants in the water sample. Due to low solvent consumption and high repeated use performance, proposed techniques also could meet green analytical criteria.

  6. Modeling the effect of initial soil moisture on sorptivity and infiltration

    NASA Astrophysics Data System (ADS)

    Stewart, Ryan; Abou Najm, Majdi; Rupp, David; Selker, John

    2016-04-01

    Soil capillarity, often associated with the parameter sorptivity, is a primary control on infiltration during short-duration rainfall and irrigation events. However, most mathematical models used to quantify capillarity are only valid for dry antecedent conditions. In this study, we examine how the capillary component of sorptivity (i.e., wetting front potential) varies with initial soil water content, and use this finding to provide a simple modification to the classic Green-Ampt sorptivity model. The modified model has many practical applications, including 1) describing the relative sorptivity of a soil at various water contents; 2) quantifying saturated hydraulic conductivity from sorptivity measurements; and 3) interpreting transient time behavior of single ring infiltration (i.e., beerkan) measurements. The model is especially useful in low permeability soils, where steady-state conditions may not be attained for hours or even days, and in shrink-swell soils, where rapid infiltration measurements are often desired so as not to induce substantial material swelling.

  7. Analysis of volatiles of malt whisky by solid-phase microextraction and stir bar sorptive extraction.

    PubMed

    Demyttenaere, Jan C R; Martínez, Jorge I Sánchez; Verhé, Roland; Sandra, Pat; De Kimpe, Norbert

    2003-01-24

    Blended Scotch whisky was analysed by solid-phase microextraction (SPME) and stir bar sorptive extraction (SBSE) to study the composition of the volatiles. For SPME analysis, three different fibres were compared, poly(dimethylsiloxane) (PDMS) (100 microm). poly(acrylate) (PA) (85 microm) and divinylbenzene-Carboxen on poly(dimethylsiloxane) (DVB-CAR-(PDMS) (50/30 microm). It was found that the PDMS and DVB-CAR-PDMS fibres showed a higher enrichment capacity than PA as well as a better reproducibility. The influence of sampling time, temperature and salt addition on the enrichment of volatiles as well as the difference between liquid and headspace SPME were studied. An optimum SPME method was developed. Finally a more recent sample preparation technique, namely SBSE was evaluated to extract whisky volatiles.

  8. Fabric phase sorptive extraction: a new sorptive microextraction technique for the determination of non-steroidal anti-inflammatory drugs from environmental water samples.

    PubMed

    Racamonde, Inés; Rodil, Rosario; Quintana, José Benito; Sieira, Benigno José; Kabir, Abuzar; Furton, Kenneth G; Cela, Rafael

    2015-03-20

    Fabric phase sorptive extraction (FPSE) is a new, yet very promising member of the sorbent-based sorptive microextraction family. It has simultaneously improved both the extraction sensitivity and the speed of the extraction by incorporating high volume of sol-gel hybrid inorganic-organic sorbents into permeable fabric substrates. The advantages of FPSE have been investigated for the determination of four non-steroidal anti-inflammatory drugs, ibuprofen, naproxen, ketoprofen and diclofenac, in environmental water samples in combination with gas chromatography-mass spectrometry. Initially, the significance of several parameters affecting FPSE: sorbent chemistry, matrix pH and ionic strength were investigated using a mixed level factorial design (3(1)×2(2)). Then, other important parameters e.g., sample volume, extraction kinetics, desorption time and volume were also carefully studied and optimized. Due to the high sorbent loading on the FPSE substrate in the form of ultra-thin coating and the open geometry of the microextraction device, higher mass transfer of the target analytes occurs at a faster rate, leading to high enrichment factors in a relatively short period of time (equilibrium times: 45-100 min). Under optimal operational conditions, the limits of detection (S/N=3) were found to be in the range of 0.8 ng L(-1) to 5 ng L(-1). The enrichment factors ranged from 162 to 418 with absolute extraction efficiencies varied from 27 to 70%, and a good trueness (82-116% relative recoveries) indicating that the proposed method can be readily deployed to routine environmental pollution monitoring. The proposed method was successfully applied to the analysis of target analytes in two influent and effluent samples from a wastewater treatment plant and two river water samples in Spain.

  9. Integrated sampling and analysis unit for the determination of sexual pheromones in environmental air using fabric phase sorptive extraction and headspace-gas chromatography-mass spectrometry.

    PubMed

    Alcudia-León, M Carmen; Lucena, Rafael; Cárdenas, Soledad; Valcárcel, Miguel; Kabir, Abuzar; Furton, Kenneth G

    2017-03-10

    This article presents a novel unit that integrates for the first time air sampling and preconcentration based on the use of fabric phase sorptive extraction principles. The determination of Tuta absoluta sexual pheromone traces in environmental air has been selected as analytical problem. For this aim, a novel laboratory-built unit made up of commercial brass elements as holder of the sol-gel coated fabric extracting phase has been designed and optimized. The performance of the integrated unit was evaluated analyzing environmental air sampled in tomato crops. The unit can work under sampling and analysis mode which eliminates any need for sorptive phase manipulation prior to instrumental analysis. In the sampling mode, the unit can be connected to a sampling pump to pass the air through the sorptive phase at a controlled flow-rate. In the analysis mode, it is placed in the gas chromatograph autosampler without any instrumental modification. It also diminishes the risk of cross contamination between sampling and analysis. The performance of the new unit has been evaluated using the main components of the sexual pheromone of Tuta absoluta [(3E,8Z,11Z)-tetradecatrien-1-yl acetate and (3E,8Z)-tetradecadien-1-yl acetate] as model analytes. The limits of detection for both compounds resulted to be 1.6μg and 0.8μg, respectively, while the precision (expressed as relative standard deviation) was better than 3.7%. Finally, the unit has been deployed in the field to analyze a number of real life samples, some of them were found positive. Copyright © 2017 Elsevier B.V. All rights reserved.

  10. Determination of crystal violet in water by direct solid phase spectrophotometry after rotating disk sorptive extraction.

    PubMed

    Manzo, Valentina; Navarro, Orielle; Honda, Luis; Sánchez, Karen; Inés Toral, M; Richter, Pablo

    2013-03-15

    The microextraction of crystal violet (CV) from water samples into polydimethylsiloxane (PDMS) using the rotating disk sorptive extraction (RDSE) technique was performed. The extracting device was a small Teflon disk that had an embedded miniature magnetic stirring bar and a PDMS (560 μL) film attached to one side of the disk using double-sided tape. The extraction involves a preconcentration of CV into the PDMS, where the analyte is then directly quantified using solid phase spectrophotometry at 600 nm. Different chemical and extraction device-related variables were studied to achieve the best sensitivity for the determination. The optimum extraction was performed at pH 14 because under this condition, CV is transformed to the neutral and colorless species carbinol, which can be quantitatively transferred to the PDMS phase. Although the colorless species is the chemical form extracted in the PDMS, an intense violet coloration appeared in the phase because the -OH bond in the carbinol molecule is weakened through the formation of hydrogen bonds with the oxygen atoms of the PDMS, allowing the resonance between the three benzene rings to compensate for the charge deficit on the central carbon atom of the molecule. The accuracy and precision of the method were evaluated in river water samples spiked with 10 and 30 μg L(-1) of CV, yielding a relative standard deviation of 6.2% and 8.4% and a recovery of 98.4% and 99.4%, respectively. The method detection limit was 1.8 μg L(-1) and the limit of quantification was 5.4 μg L(-1), which can be decreased if the sample volume is increased.

  11. Fabric phase sorptive extraction followed by UHPLC-MS/MS for the analysis of benzotriazole UV stabilizers in sewage samples.

    PubMed

    Montesdeoca-Esponda, Sarah; Sosa-Ferrera, Zoraida; Kabir, Abuzar; Furton, Kenneth G; Santana-Rodríguez, José Juan

    2015-10-01

    A fast and sensitive sample preparation strategy using fabric phase sorptive extraction followed by ultra-high-performance liquid chromatography and tandem mass spectrometry detection has been developed to analyse benzotriazole UV stabilizer compounds in aqueous samples. Benzotriazole UV stabilizer compounds are a group of compounds added to sunscreens and other personal care products which may present detrimental effects to aquatic ecosystems. Fabric phase sorptive extraction is a novel solvent minimized sample preparation approach that integrates the advantages of sol-gel derived hybrid inorganic-organic nanocomposite sorbents and the flexible, permeable and hydrophobic surface chemistry of polyester fabric. It is a highly sensitive, fast, efficient and inexpensive device that can be reused and does not suffer from coating damage, unlike SPME fibres or stir bars. In this paper, we optimized the extraction of seven benzotriazole UV filters evaluating the majority of the parameters involved in the extraction process, such as sorbent chemistry selection, extraction time, back-extraction solvent, back-extraction time and the impact of ionic strength. Under the optimized conditions, fabric phase sorptive extraction allows enrichment factors of 10 times with detection limits ranging from 6.01 to 60.7 ng L(-1) and intra- and inter-day % RSDs lower than 11 and 30 % for all compounds, respectively. The optimized sample preparation technique followed by ultra-high-performance liquid chromatography and tandem mass spectrometry detection was applied to determine the target analytes in sewage samples from wastewater treatment plants with different purification processes of Gran Canaria Island (Spain). Two UV stabilizer compounds were measured in ranges 17.0-60.5 ng mL(-1) (UV 328) and 69.3-99.2 ng mL(-1) (UV 360) in the three sewage water samples analysed.

  12. Dynamic fabric phase sorptive extraction for a group of pharmaceuticals and personal care products from environmental waters.

    PubMed

    Lakade, Sameer S; Borrull, Francesc; Furton, Kenneth G; Kabir, Abuzar; Marcé, Rosa Maria; Fontanals, Núria

    2016-07-22

    This paper describes for the first time the use of a new extraction technique, based on fabric phase sorptive extraction (FPSE). This new mode proposes the extraction of the analytes in dynamic mode in order to reduce the extraction time. Dynamic fabric phase sorptive extraction (DFPSE) followed by liquid chromatography-tandem mass spectrometry was evaluated for the extraction of a group of pharmaceuticals and personal care products (PPCPs) from environmental water samples. Different parameters affecting the extraction were optimized and best conditions were achieved when 50mL of sample at pH 3 was passed through 3 disks and analytes retained were eluted with 10mL of ethyl acetate. The recoveries were higher than 60% for most of compounds with the exception of the most polar ones (between 8% and 38%). The analytical method was validated with environmental samples such as river water and effluent and influent wastewater, and good performance was obtained. The analysis of samples revealed the presence of some PPCPs at low ngL(-1) concentrations. Copyright © 2016 Elsevier B.V. All rights reserved.

  13. Comparison of characteristic flavor and aroma volatiles in melons and standards using solid phase microextraction (SPME) and Stir Bar Sorptive Extraction (SBSE) with GC-MS.

    USDA-ARS?s Scientific Manuscript database

    Stir bar sorptive extraction (SBSE) is a technique for extraction and analysis of organic compounds in aqueous matrices, similar in theory to solid phase microextraction (SPME). SBSE has been successfully used to analyze several organic compounds, including food matrices. When compared with SPME, ...

  14. A Permeability Model for Coal and Other Fractured, Sorptive-Elastic Media

    SciTech Connect

    Eric P. Robertson; Richard L. Christiansen

    2006-10-01

    This paper describes the derivation of a new equation that can be used to model the permeability behavior of a fractured, sorptive-elastic media, such as coal, under variable stress conditions commonly used during measurement of permeability data in the laboratory. The model is derived for cubic geometry under biaxial or hydrostatic confining pressures. The model is also designed to handle changes in permeability caused by adsorption and desorption of gases from the matrix blocks. The model equations can be used to calculate permeability changes caused by the production of methane from coal as well as the injection of gases, such as carbon dioxide, for sequestration in coal. Sensitivity analysis of the model found that each of the input variables can have a significant impact on the outcome of the permeability forecast as a function of changing pore pressure; thus, accurate input data are essential. The permeability model can also be used as a tool to determine input parameters for field simulations by curve-fitting laboratory-generated permeability data. The new model is compared to two other widely used coal permeability models using a hypothetical coal with average properties.

  15. A permeability model for coal and other fractured, sorptive-elastic media

    SciTech Connect

    Robertson, E.P.; Christiansen, R.L.

    2008-09-15

    This paper describes the derivation of a new equation that can be used to model the permeability behavior of a fractured, sorptive-elastic medium, such as coal, under variable stress conditions. The equation is applicable to confinement pressure schemes commonly used during the collection of permeability data in the laboratory. The model is derived for cubic geometry under biaxial or hydrostatic confining pressures. The model is designed to handle changes in permeability caused by adsorption and desorption of gases onto and from the matrix blocks in fractured media. The model equations can be used to calculate permeability changes caused by the production of methane (CH{sub 4}) from coal as well as the injection of gases, such as carbon dioxide, for sequestration in coal. Sensitivity analysis of the model found that each of the input variables can have a significant impact on the outcome of the permeability forecast as a function of changing pore pressure, thus, accurate input data are essential. The permeability model also can be used as a tool to determine input parameters for field simulations by curve fitting laboratory-generated permeability data. The new model is compared to two other widely used coal-permeability models using a hypothetical coal with average properties.

  16. A Permeability Model for Coal and Other Fractured, Sorptive-Elastic Media

    SciTech Connect

    Eric P. Robertson; Richard L. Christiansen

    2008-09-01

    This paper describes the derivation of a new equation that can be used to model the permeability behavior of a fractured, sorptive-elastic medium, such as coal, under variable stress conditions. The equation is applicable to confinement pressure schemes commonly used during the collection of permeability data in the laboratory. The model is derived for cubic geometry under biaxial or hydrostatic confining pressures. The model is designed to handle changes in permeability caused by adsorption and desorption of gases onto and from the matrix blocks in fractured media. The model equations can be used to calculate permeability changes caused by the production of methane (CH4) from coal as well as the injection of gases, such as carbon dioxide, for sequestration in coal. Sensitivity analysis of the model found that each of the input variables can have a significant impact on the outcome of the permeability forecast as a function of changing pore pressure; thus, accurate input data are essential. The permeability model also can be used as a tool to determine input parameters for field simulations by curve fitting laboratory-generated permeability data. The new model is compared to two other widely used coal-permeability models using a hypothetical coal with average properties.

  17. Development of a fabric phase sorptive extraction with high-performance liquid chromatography and ultraviolet detection method for the analysis of alkyl phenols in environmental samples.

    PubMed

    Kumar, Rajesh; Gaurav; Kabir, Abuzar; Furton, Kenneth G; Malik, Ashok Kumar

    2015-07-06

    A novel analytical method has been developed and validated for the quantification of alkyl phenols in aqueous and soil samples. Fabric phase sorptive extraction, a new sorptive microextraction technique, has been employed for the preconcentration of some endocrine-disruptor alkylphenol molecules, namely, 4-tert-butylphenol, 4-sec-butylphenol, 4-tert-amylphenol, and 4-cumylphenol, followed by high-performance liquid chromatography with ultraviolet detection. Various parameters influencing the fabric phase sorptive extraction performance, namely, extraction time, eluting solvent, elution time and pH of the sample matrix, were optimized. The chromatographic separation was carried out with a mobile phase of acetonitrile/water (60:40 v/v) at an isocratic flow rate of 1.0 mL/min using a reversed-phase C18 column at λmax 225 nm. The calibration curves of target analytes were prepared in the concentration range 5-500 ng/mL with good coefficient of determination values (R(2) > 0.992). Extraction efficiency values were 74.0, 75.6, 78.0, and 78.3 for 4-tert-butylphenol, 4-sec-butylphenol, 4-tert-amylphenol, and 4-cumylphenol, respectively. The limits of detection range from 0.161 to 0.192 ng/mL. Subsequently, the new fabric phase sorptive extraction with high-performance liquid chromatography and ultraviolet detection was successfully applied for the recovery of alkyl phenols from spiked ground water, river water, and treated water from a sewage treatment plant, and soil and sludge samples. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  18. Capillary electrophoresis for analyzing pesticides in fruits and vegetables using solid-phase extraction and stir-bar sorptive extraction.

    PubMed

    Juan-García, Ana; Picó, Yolanda; Font, Guillermina

    2005-05-06

    Two procedures based on solid-phase extraction (SPE) and stir-bar sorptive extraction (SBSE) in combination with micellar electrokinetic chromatography (MEKC)--diode array detection (DAD) were compared for the simultaneous extraction of acrinathrin, bitertanol, cyproconazole, fludioxonil, flutriafol, myclobutanil, pyriproxyfen, and tebuconazole in lettuce, tomato, grape, and strawberry. Selectivity and resolution of the MEKC procedure were studied changing the pH and the molarity of the buffer, the type and the concentration of surfactant, and the methanol content in the mobile phase. A buffer consisting of 6 mM sodium tetraborate decahydrate with 75 mM of cholic acid sodium solution (pH 9.2) gave the best results. Linearity, extraction efficiencies and limits of quantitation (LOQs) of both extraction methods were compared. The recoveries obtained by SPE ranged from 40 to 106% with relative standard deviations (R.S.D.s) from 10 to 19% whereas by the SBSE method, the recoveries were 12-47% and the R.S.D.s 3-17%. The LOQs were much better by SPE (0.2-0.5 mg kg(-1) depending on the processed sample amount) than those obtained by SBSE (1 mg kg(-1) for each compound). Advantages and disadvantages of both procedures are also discussed. As SPE is more robust, rapid, and sensitive than SBSE, its application in combination with MEKC is recommended because provided LOQs below the MRLs established, which is not always attained by SBSE.

  19. Influence of polydimethylsiloxane outer coating and packing material on analyte recovery in dual-phase headspace sorptive extraction.

    PubMed

    Bicchi, Carlo; Cordero, Chiara; Liberto, Erica; Sgorbini, Barbara; David, Frank; Sandra, Pat; Rubiolo, Patrizia

    2007-09-14

    Dual phase twisters (DP twisters), consisting of a polydimethylsiloxane (PDMS) outer coating and a second complementary (ad)sorbent as inner packing, have recently been shown to extend the applicability of headspace sorptive extraction (HSSE). In comparison to HSSE using PDMS only, the recovery of analytes from the headspace of a solid or liquid matrix is increased by combining the concentration capabilities of two sampling materials operating on different mechanisms (sorption and adsorption). This study compares the performance of DP twisters consisting of different PDMS outer coatings and different packing materials, including Tenax GC, a bisphenol-PDMS copolymer, Carbopack coated with 5% of Carbowax and beta-cyclodextrin, for the analysis of the headspace of roasted Arabica coffee, dried sage leaves and an aqueous test mixture containing compounds with different water solubility, acidity, polarity and volatility as test samples. In general, DP twisters showed a higher concentration capability than the corresponding conventional PDMS twisters for the analytes considered. The highest recoveries were obtained with DP twisters consisting of 0.2mm thick PDMS coating combined with Tenax GC, a bisphenol-PDMS copolymer and Carbopack coated with 5% of Carbowax as inner adsorption phase.

  20. Simplifying sample preparation using fabric phase sorptive extraction technique for the determination of benzodiazepines in blood serum by high-performance liquid chromatography.

    PubMed

    Samanidou, Victoria; Kaltzi, Ioanna; Kabir, Abuzar; Furton, Kenneth G

    2016-06-01

    Fabric phase sorptive extraction (FPSE), a recently introduced novel sample preparation technology, has been evaluated for the extraction of benzodiazepines from human blood serum. FPSE utilizes a flexible fabric surface as the substrate platform for creating sol-gel hybrid organic-inorganic sorbent coatings. FPSE media can be introduced directly into the sample containing the target analyte(s), requiring no need for prior sample pretreatment or clean-up. Benzodiazepines were selected as model analytes because they represent one of the most widely used therapeutic drugs in psychiatry and are also amongst the most frequently encountered drugs in forensic toxicology. The chromatographic separation of target analytes was performed on a LiChroCART-LiChrospher®100 RP-18e (5 µm, 250 × 4 mm) analytical column, operated at room temperature. Ternary gradient elution was applied with a mobile phase that consisted of acetonitrile, methanol and ammonium acetate (0.05 M), which was delivered at a flow rate of 1.0 mL/min. Diode array detection was performed with monitoring at 240 nm. FPSE was performed using cellulose fabric extraction media coated with sol-gel poly(ethylene glycol) (sol-gel PEG). Absolute recovery values in the equilibrium state for the examined benzodiazepines were found to be 27% for bromazepam, 63% for lorazepam, 42 % for diazepam and 39% for alprazolam. Copyright © 2015 John Wiley & Sons, Ltd.

  1. Comparative study of different fabric phase sorptive extraction sorbents to determine emerging contaminants from environmental water using liquid chromatography-tandem mass spectrometry.

    PubMed

    Lakade, Sameer S; Borrull, Francesc; Furton, Kenneth G; Kabir, Abuzar; Fontanals, Núria; Marcé, Rosa Maria

    2015-11-01

    A new sorptive extraction technique, fabric phase sorptive extraction (FPSE), using different coating chemistries: non-polar sol-gel poly(dimethyldiphenylsiloxane) (PDMDPS), medium polar sol-gel poly(tetrahydrofuran) (PTHF), and polar sol-gel poly(ethylene glycol)-block-poly(propylene glycol)-block-poly(ethylene glycol) (PEG-PPG-PEG triblock) and sol-gel Carbowax 20 M were evaluated to extract a group of pharmaceuticals and personal care products (PPCPs) with wide range of polarity from environmental aqueous samples. Different parameters affecting FPSE such as sample pH, stirring speed, addition of salt, extraction time, sample volume, elution solvent and desorption time were optimized for each sorbent coated FPSE media. Under optimum conditions, FPSE media coated with sol-gel Carbowax 20 M provided the highest absolute recoveries (77-85%) for majority of the analytes with the exception of the most polar ones. Nevertheless, all four sorbents offered better recovery compared to the commercially available coating for stir-bar sorptive extraction based on Ethylene Glycol/Silicone (EG/Silicone). The method based on FPSE with sol-gel Carbowax 20 M media and liquid chromatography-(electrospray ionization) tandem mass spectrometry (LC-(ESI) MS/MS) was developed and validated for environmental water samples. Good apparent recoveries (41-80%), detection limits (1-50 ng L(-1)), repeatability (%RSD<15%, n=5) and reproducibility (%RSD<18%, n=5) were achieved.

  2. Fabric phase sorptive extraction: An innovative sample preparation approach applied to the analysis of specific migration from food packaging.

    PubMed

    Aznar, M; Alfaro, P; Nerin, C; Kabir, A; Furton, K G

    2016-09-14

    Additives added to food packaging materials can migrate to food in contact with them during storage and shelf life. A novel simple, fast and sensitive analyte extraction method based on fabric phase sorptive extraction (FPSE), followed by analysis using ultra-high performance liquid chromatography and mass spectrometry detection (UPLC-MS) was applied to the analysis of 18 common non-volatile plastic additives. Three FPSE media coated with different sol-gel sorbents characterized with different polarities including sol-gel poly(dimethylsiloxane), sol-gel poly(ethylene glycol) and sol-gel poly(tetrahydrofuran) were studied. All three FPSE media showed very satisfactory results. In general, compounds with low logP values seemed to have higher enrichment factors (EFs), especially with poly(tetrahydrofuran) and poly(ethylene glycol) media. For compounds with high logP values, the use of sol-gel poly(dimethylsiloxane) improved the enrichment capacity. Sample preparation time was optimized at 20 min for sample extraction and 10 min for solvent desorption. Acetonitrile was selected as desorption solvent since recoveries were over 70% for 13 out of 18 selected compounds in all FPSE media. The best extraction recovery values were obtained when compounds were dissolved in aqueous acetic acid solution (3%), where 17 out of 18 compounds showed improvement in their signal intensity after FPSE extraction and 10 obtained enrichment factors above 3 for all the tested FPSE media. When FPSE extracts were concentrated under nitrogen, 11 out of 18 compounds reached EFs values above 100. Copyright © 2016 Elsevier B.V. All rights reserved.

  3. Comparison of volatile constituents extracted from model grape juice and model wine by stir bar sorptive extraction-gas chromatography-mass spectrometry.

    PubMed

    Caven-Quantrill, Darren J; Buglass, Alan J

    2011-02-18

    A stir bar sorptive extraction (SBSE) method coupled with gas chromatography-mass spectrometry was optimised for the analysis of volatile components of a model wine, based on a previously optimised method used for analysis of the same components in model grape juice. The presence of ethanol in the model wine sample matrix resulted in decreased sensitivity of the method toward most of the volatile constituents. Mean percent relative recoveries and reproducibilities (%CV) were 22.8% and 7.1%, respectively, compared with 28.4% and 8.5% for model grape juice. The mean limit of detection (LoD) ratio (juice:wine) was 0.25. Similar sensitivities for the two sample matrices using this method were achieved by changing the split ratio from 20:1 (grape juice) to 5:1 (wine), giving a mean limit of detection ratio (juice:wine) of 1.0, thus allowing direct comparison of chromatograms of volatile components in the two matrices. This enabled direct comparisons of grape juices and the wines derived from them by alcoholic yeast fermentation. The influence of ethanol concentration in the range 9-15% on method sensitivity is discussed, using an overlay of the total ion chromatograms. The use of a gas saver device for the 5:1 split ratio analysis of desorbed model wine aroma compounds is discussed in terms of preventing extraneous reaction of sorbent and stationary phases with air during analysis. Copyright © 2011 Elsevier B.V. All rights reserved.

  4. A model-based evaluation of sorptive reactivities of hydrous ferric oxide and hematite for U(VI).

    PubMed

    Jang, Je-Hun; Dempsey, Brian A; Burgos, William D

    2007-06-15

    The sorption of uranyl onto hydrous ferric oxide (HFO) or hematite was measured by discontinuously titrating the suspensions with uranyl at pH 5.9, 6.8, and 7.8 under Pco2 = 10(-35)atm (sorption isotherms). Batch reactors were used with equilibration times up to 48 days. Sorption of 1 microM uranyl onto HFO was also measured versus pH (sorption edge). A diffuse double layer surface complexation model was calibrated by invoking three sorption species that were consistent with spectroscopic evidence for predominance of bidentate complexes at neutral pH and uranyl-carbonato complexes: > SOH:UO2OH(+1), (> SO)2: UO2CO3(-2), and (> SO)2:(UO2)3(OH)5(-1). The model was consistent with previously published isotherm and edge data. The model successfully predicted sorption data onto hematite, only adjusting for different measured specific surface area. Success in application of the model to hematite indicates that the hydrated surface of hematite has similar sorptive reactivity as HFO.

  5. Determination of androgens and progestogens in environmental and biological samples using fabric phase sorptive extraction coupled to ultra-high performance liquid chromatography tandem mass spectrometry.

    PubMed

    Guedes-Alonso, Rayco; Ciofi, Lorenzo; Sosa-Ferrera, Zoraida; Santana-Rodríguez, José Juan; Bubba, Massimo Del; Kabir, Abuzar; Furton, Kenneth G

    2016-03-11

    Androgens and progestogens are two important groups of endocrine disrupting compounds (EDCs) which are implicated to produce severe detrimental impact over aquatic biota, even at very low concentrations of ngL(-1). For this reason, one of the major challenges to analytical chemists is the development of sensitive and selective extraction processes which allow the rapid and green determination of these emerging pollutants at low concentrations in environmental samples. Fabric phase sorptive extraction is a new, highly sensitive, efficient and solvent minimized technique which combine the advantages of sol-gel derived microextraction sorbents and the rich surface chemistry of cellulose fabric substrate. This process has several advantages such as minimum usage of organic solvents, short extraction times, small sample volumes and high analyte preconcentration factors. In this study, an extraction method based on sorptive fabric phase coupled to ultra-high-performance liquid chromatography tandem mass spectrometry detection (FPSE-UHPLC-MS/MS) has been developed for the determination of four progestogens and six androgens in environmental and biological samples. All the parameters involved in the extraction, such as sample volume, extraction and desorption times, desorption solvent volume and sample pH values have been optimized. The developed method provides satisfactory limits of detection (between 1.7 and 264ngL(-1)), good recoveries and low relative standard deviations (below 10% in tap and osmosis water and below 20% in wastewater and urine). Subsequently, the method was used to analyse tap water, wastewater treated with different processing technologies and urine samples. The concentrations of the detected hormones ranged from 28.3 to 227.3 ngL(-1) in water samples and from 1.1 to 3.7μgL(-1) in urine samples. Copyright © 2016 Elsevier B.V. All rights reserved.

  6. Rapid monitoring of residual UV-stabilizers in seawater samples from beaches using fabric phase sorptive extraction and UHPLC-MS/MS.

    PubMed

    García-Guerra, Romualdo B; Montesdeoca-Esponda, Sarah; Sosa-Ferrera, Zoraida; Kabir, Abuzar; Furton, Kenneth G; Santana-Rodríguez, José Juan

    2016-12-01

    Benzotriazole UV stabilizers (BUVSs) are a group of compounds added to personal care products such as sunscreens, hair dyes, make up formulations, soaps or shampoos, among others. Direct input from beaches or another aquatic recreational areas is the main source of BUVSs incorporation to the environment, where they can be mutagenic, toxic, pseudo-persistent and bioaccumulative. Due to the low levels of concentration of these compounds found in environmental samples, an extraction process is required prior to their determination. Fabric phase sorptive extraction integrates the advanced material properties of sol-gel hybrid inorganic-organic sorbents with flexible, permeable and functionally active fabric substrates, being a highly responsive, efficient and cheap device that also can be reused. In this paper, we applied fabric phase sorptive extraction methodology to analyse six BUVSs in twenty-four seawater samples from different coastal areas of Gran Canaria Island (Spain). It was coupled to ultra high performance liquid chromatography with tandem mass spectrometry in order to achieve a fast, reliable and sensitive separation and determination of the analytes from different simple matrices, regardless of its complexity and composition. Under the optimum conditions, the proposed method provided enrichment factors of 25 times with limits of detection from 1.06 to 8.96 ng L(-1) and limits of quantification from 3.54 to 29.9 ng L(-1) for the analytes under study in spiked samples. Intra and inter-day relative standard deviations were between 3.97 and 20.8% for all compounds. The application of the optimized methodology to non-spiked seawater samples allows detecting and quantifying the UV 360 in the range from 41.12 to 544.9 ng L(-1). Copyright © 2016 Elsevier Ltd. All rights reserved.

  7. Stir bar sorptive extraction of volatile compounds in vinegar: validation study and comparison with solid phase microextraction.

    PubMed

    Guerrero, Enrique Durán; Marín, Ramón Natera; Mejías, Remedios Castro; Barroso, Carmelo García

    2007-10-05

    Stir bar sorptive extraction was evaluated for analysing volatiles in vinegar. The procedure developed shows detection and quantitation limits, and linear ranges adequate for analysing this type of compounds. The accuracy obtained was close to 100%, with repeatability values lower than 13%. The extraction efficiency is inversely affected by the acetic acid content. Although the absolute areas decrease, the compound area/internal standard area ratio remains constant, so for quantitative analysis, the acetic acid concentration does not affect the analytical data. The method was compared with a previous SPME method. Similar performance characteristics were obtained for both methodologies, with lower detection and quantitation limits and better repeatability reproducibility values for SBSE. Both analytical methods were used to analyse a variety of vinegars. The results obtained from both methods were in agreement.

  8. New medium-to-high polarity twister coatings for liquid and vapour phase sorptive extraction of matrices of vegetable origin.

    PubMed

    Sgorbini, Barbara; Cagliero, Cecilia; Cordero, Chiara; Liberto, Erica; Rubiolo, Patrizia; Ruosi, Manuela Rosanna; Bicchi, Carlo

    2012-11-23

    Stir Bar Sorptive Extraction (SBSE) is a solventless sampling technique first introduced to extract organic analytes from aqueous samples, in the following applied to headspace sampling (HeadSpace Sorptive Extraction - HSSE). In SBSE and HSSE, analytes are sorbed onto a thick film of polydimethylsiloxane (PDMS) coating a glass-coated magnet. However, PDMS is apolar and not highly effective in recovering polar analytes (i.e. with logK(o/w) below 2), making difficult their sampling in complex matrices. A new generation of medium-to-high polarity polymeric coatings for twisters i.e. polyethyleneglycol-modified silicone (EG) and polyacrylate/polyethyleneglycol (PA) has recently been introduced to overcome this limit. In this study, EG and PA twisters have been applied to SBSE and HSSE of a number of dedicated standard mixtures and real-world samples of vegetable origin to evaluate their capability to increase recovery of medium to highly polar analytes. The results obtained, expressed as percent concentration factor (CF%) versus PDMS twisters taken as reference, showed that analyte logK(o/w) is a key-factor driving the choice of the most effective coating. The new twisters showed to be successful for both SBSE and HSSE, although to a different extent. EG twisters gave high recoveries with analytes over a wide range of polarities and in particular with logK(o/w) below 2 and/or containing hydroxyl or carboxylic functional groups independently on their logK(o/w). On the other hand, PA twisters were selectively effective for highly polar compounds with logK(o/w) below 1.

  9. Stir bar sorptive extraction for trace analysis.

    PubMed

    David, Frank; Sandra, Pat

    2007-06-08

    Stir bar sorptive extraction (SBSE) was introduced in 1999 as a solventless sample preparation method for the extraction and enrichment of organic compounds from aqueous matrices. The method is based on sorptive extraction, whereby the solutes are extracted into a polymer coating on a magnetic stirring rod. The extraction is controlled by the partitioning coefficient of the solutes between the polymer coating and the sample matrix and by the phase ratio between the polymer coating and the sample volume. For a polydimethylsiloxane coating and aqueous samples, this partitioning coefficient resembles the octanol-water partitioning coefficient. In comparison to solid phase micro-extraction, a larger amount of sorptive extraction phase is used and consequently extremely high sensitivities can be obtained as illustrated by several successful applications in trace analysis in environmental, food and biomedical fields. Initially SBSE was mostly used for the extraction of compounds from aqueous matrices. The technique has also been applied in headspace mode for liquid and solid samples and in passive air sampling mode. In this review article, the principles of stir bar sorptive extraction are described and an overview of SBSE applications is given.

  10. Application of a membrane model to the sorptive interactions of humic substances.

    PubMed Central

    Wershaw, R L

    1989-01-01

    Humic substances, the dark-colored, natural organic polyelectrolytes that are found in practically all soils, sediments, and natural water, strongly interact with both inorganic and organic pollutants. Inorganic cationic species generally undergo complexation reactions with humic substances. The binding of cations, such as cupric ions, by humic substances often markedly reduces their toxicity to aquatic organisms. Some inorganic anionic species, in the presence of metal ions, are sorbed by humic substances. In these instances the metal ions appear to form bridges between the humic substances and the anions. Several different types of interactions take place between organic compounds and humic materials. Hydrophobic organic species partition into either insoluble or soluble humic substances. The insoluble humic substances will remove hydrophobic organic compounds from the aqueous phase, thereby rendering them less mobile. However, soluble humic substances will solubilize hydrophobic organics, increasing their mobility. Other types of interactions between humic substances and organic compounds, such as adsorption and ion exchange, also have been observed. These various interactions between humic substances and pollutants are important in governing their fate and movement in natural water systems, and, for this reason, a detailed understanding of the mechanisms of the interaction is important. A recently developed membrane model of the structure of humic substances is described; this model enables one to better understand the physical-chemical properties of these materials. Images FIGURE 2. FIGURE 3. PMID:2533555

  11. Comparison of stir bar sorptive extraction and solid-phase microextraction to determine halophenols and haloanisoles by gas chromatography-ion trap tandem mass spectrometry.

    PubMed

    Maggi, Luana; Zalacain, Amaya; Mazzoleni, Valeria; Alonso, Gonzalo L; Salinas, M Rosario

    2008-05-15

    Solid-phase microextraction by immersion (IS-SPME) and headspace mode (HS-SPME), together with stir bar sorptive extraction (SBSE), have been assayed in combination with gas chromatography-ion trap tandem mass spectrometry (MS/MS) for analysing 2,4,6-trichlorophenol, 2,3,4,6-tetrachlorophenol, 2,4,6-tribromophenol, 2,4,6-trichloroanisole, 2,3,4,6-tetrachloroanisole and 2,4,6-tribromoanisole in different liquid matrices. Once, the optimization of MS/MS fragmentation analysis was carried out, sample enrichment was performed using the three mentioned extraction methods, and comparison through the determination of linearity, and LOD and LOQs were carried out. SBSE and IS-SPME methods described enabled us to determine the target compounds at ng/l levels, concentrations lower than their olfactory threshold, which is not the case of HS-SPME. SBSE showed a higher concentration capability than both SPME techniques, especially when compared to the HS-SPME mode. Thus, SBSE should be the definitive technique to analyse halophenols and haloanisoles in aqueous matrices. SBSE has been also applied to nine aqueous matrices as different as tap water, wines or commercial lemon juice extract.

  12. Fabric phase sorptive extraction of selected penicillin antibiotic residues from intact milk followed by high performance liquid chromatography with diode array detection.

    PubMed

    Samanidou, Victoria; Michaelidou, Katia; Kabir, Abuzar; Furton, Kenneth G

    2017-06-01

    Fabric phase sorptive extraction (FPSE), a novel sorbent-based microextraction method, was evaluated as a simple and rapid strategy for the extraction of four penicillin antibiotic residues (benzylpenicillin, cloxacillin, dicloxacillin and oxacillin) from cows' milk, without prior protein precipitation. Time-consuming solvent evaporation and reconstitution steps were eliminated successfully from the sample preparation workflow. FPSE utilizes a flexible fabric substrate, chemically coated with sol-gel derived, highly efficient, organic-inorganic hybrid sorbent as the extraction medium. Herein short-chain poly(ethylene glycol) provided optimum extraction sensitivity for the selected penicillins, which were analysed using an RP-HPLC method, validated according to the European Decision 657/2002/EC. The limit of quantitation was 10μg/kg for benzylpenicillin, 20μg/kg for cloxacillin, 25μg/kg dicloxacillin and 30μg/kg oxacillin. These are a similar order of magnitude with those reported in the literature and (with the exception of benzylpenicillin) are less than the maximum residue limits (MRL) set by European legislation. Copyright © 2016 Elsevier Ltd. All rights reserved.

  13. Use of passive stir bar sorptive extraction as a simple integrative sampling technique of pesticides in freshwaters: determination of sampling rates and lag-phases.

    PubMed

    Assoumani, Azziz; Margoum, Christelle; Chataing, Sophie; Guillemain, Céline; Coquery, Marina

    2014-03-14

    Passive sampling represents a cost-effective approach and is more representative than grab sampling for the determination of contaminant concentrations in freshwaters. In this study, we performed the calibration of a promising tool, the passive stir bar sorptive extraction (SBSE), which has previously shown good performances for semi-quantitative monitoring of pesticides in a field study. We determined the sampling rates and lag-phases of 18 moderately hydrophobic to hydrophobic agricultural pesticides (2.18phases for all target pesticides were shorter than 2 h, demonstrating the efficiency of passive SBSE for the integration of transient concentration peaks of these contaminants in surface waters. The role of flow velocity on pesticide uptakes was investigated and we assumed a water boundary layer-controlled mass transfer for 5 pesticides with log Kow>3.3. Among these pesticides, we selected fenitrothion to evaluate its elimination, along with its deuterated analogue. Results showed 82% elimination of both compounds over the 7-day experiment and isotropic exchange for fenitrothion, making fenitrothion-d6 a promising PRC candidate for in situ applications. Copyright © 2014 Elsevier B.V. All rights reserved.

  14. Analysis of preservatives with different polarities in beverage samples by dual-phase dual stir bar sorptive extraction combined with high-performance liquid chromatography.

    PubMed

    Xu, Jin; Chen, Beibei; He, Man; Hu, Bin

    2013-02-22

    A new concept of "dual-phase dual stir bar sorptive extraction (SBSE)" was proposed to simultaneously extract six preservatives with different polarities (logKo/w values of 1.27-3.41), namely, benzoic acid (BA), sorbic acid (SA), methyl p-hydroxybenzoate (MP), ethyl p-hydroxybenzoate (EP), propyl p-hydroxybenzoate (PP), and butyl p-hydroxybenzoate (BP). The dual-phase dual SBSE apparatus was consisted of two differently coated stir bars, a 3-aminopropyltriethoxysilane (APTES)-hydroxy-terminated silicone oil (OH-TSO)-coated stir bar that was prepared by sol-gel technique and a C(18) silica (C(18))-polydimethylsiloxane (PDMS)-coated stir bar that was prepared by adhesion. In dual-phase dual SBSE, the two stir bars with different coatings were placed in the same sample solution for the simultaneous extraction of the target analytes with different polarities, and then the bars were desorbed in the same desorption solvent. The extraction performance of the dual-phase dual SBSE for the six preservatives was evaluated by comparing with the conventional SBSE (individual stir bar) with different coatings, including commercial PDMS, homemade PDMS, C(18)-APTES-OH-TSO, APTES-OH-TSO, and C(18)-PDMS. The experimental results showed that the dual-phase dual SBSE had the highest extraction efficiency for the six target preservatives. Based on this fact, a novel method by combining the dual-phase dual SBSE which was consisted of the APTES-OH-TSO-coated and C(18)-PDMS-coated stir bars with high-performance liquid chromatography-ultraviolet detection (HPLC-UV) was developed for the simultaneous analysis of six target beverage preservatives in beverages. Under optimal conditions, the limits of detection (LODs) for six target preservatives ranged from 0.6 to 2.7 μgL(-1) with the relative standard deviations (RSDs) of 4.6-9.2% (C(BA,SA)=5 μgL(-1),C(MP)=20 μgL(-1),C(EP,PP,BP)=10 μgL(-1), n=7). The enrichment factors (EFs) were approximately 16-42-fold (theoretical EF was 50-fold

  15. Stir bar sorptive extraction and high performance liquid chromatographic determination of carvedilol in human serum using two different polymeric phases and an ionic liquid as desorption solvent.

    PubMed

    Talebpour, Zahra; Taraji, Maryam; Adib, Nuoshin

    2012-05-04

    This article presents a method employing stir bar coated with a film of poly (methyl methacrylate/ethyleneglycol dimethacrylate) (PA-EG) and polydimethylsiloxane (PDMS) in combination with liquid desorption (LD) using ionic liquid, followed by high performance liquid chromatography (HPLC) equipped with ultraviolet (UV) detection for the determination of carvedilol in human serum samples. Stir bar sorptive extraction (SBSE) variables, such as desorption and extraction time and temperature, desorption solvent and pH of the matrix were optimized, in order to achieve suitable analytical sensitivity in a short period of time. Also, the concentration effect of 1-methyl-3-octylimidazolium tetrafluoroborate [Omim][BF4] ionic liquid on the efficiency of LD was investigated. A comparison between PA-EG/SBSE and PDMS/SBSE was made by calculating the experimental recovery and partition coefficient (K), where PA-EG phase demonstrated to be an excellent alternative for the enrichment of the carvedilol from serum samples. The effect of [Omim][BF4] on carryover was studied and no carryover was observed. Under optimized experimental conditions, the analytical performance showed excellent linear dynamic range, with correlation coefficients higher than 0.999 and limits of detection and quantification of 0.3 and 1.0 ng mL(-1), respectively. Intra- and inter-day recovery ranged from 94 to 103% and the coefficients of variations were less than 3.2%. The proposed method was shown to be simple, highly sensitive and suitable for the measurement of trace concentration levels of carvedilol in biological fluid media.

  16. Headspace stir bar sorptive extraction-gas chromatography/mass spectrometry characterization of the diluted vapor phase of cigarette smoke delivered to an in vitro cell exposure chamber.

    PubMed

    Kaur, Navneet; Cabral, Jean-Louis; Morin, André; Waldron, Karen C

    2011-01-14

    Advanced smoke generation systems, such as the Borgwaldt RM20S(®) smoking machine used in combination with the BAT exposure chamber, allow for the generation, dilution and delivery of fresh cigarette smoke to cell or tissue cultures for in vitro cell culture analyses. Recently, our group confirmed that the Borgwaldt RM20S(®) is a reliable tool to generate and deliver repeatable and reproducible exposure concentrations of whole smoke to in vitro cultures. However, the relationship between dose and diluted smoke components found within the exposure chamber has not been characterized. The current study focused on the development of a headspace stir bar sorptive extraction (HSSE) method to chemically characterize some of the vapor phase components of cigarette smoke generated by the Borgwaldt RM20S(®) and collected within a cell culture exposure chamber. The method was based on passive sampling within the chamber by HSSE using a Twister™ stir bar. Following exposure, sorbed analytes were recovered using a thermal desorption unit and a cooled injection system coupled to gas chromatograph/mass spectrometry for identification and quantification. Using the HSSE method, sixteen compounds were identified. The desorption parameters were assessed using ten reference compounds and the following conditions led to the maximal response: desorption temperature of 200°C for 2 min with cryofocussing temperature of -75°C. During transfer of the stir bars to the thermal desorption system, significant losses of analytes were observed as a function of time; therefore, the exposure-to-desorption time interval was kept at the minimum of 10±0.5 min. Repeatability of the HSSE method was assessed by monitoring five reference compounds present in the vapor phase (10.1-12.9% RSD) and n-butyl acetate, the internal standard (18.5% RSD). The smoke dilution precision was found to be 17.2, 6.2 and 11.7% RSD for exposure concentrations of 1, 2 and 5% (v/v) cigarette vapor phase in air

  17. Acoustics of multiscale sorptive porous materials

    NASA Astrophysics Data System (ADS)

    Venegas, R.; Boutin, C.; Umnova, O.

    2017-08-01

    This paper investigates sound propagation in multiscale rigid-frame porous materials that support mass transfer processes, such as sorption and different types of diffusion, in addition to the usual visco-thermo-inertial interactions. The two-scale asymptotic method of homogenization for periodic media is successively used to derive the macroscopic equations describing sound propagation through the material. This allowed us to conclude that the macroscopic mass balance is significantly modified by sorption, inter-scale (micro- to/from nanopore scales) mass diffusion, and inter-scale (pore to/from micro- and nanopore scales) pressure diffusion. This modification is accounted for by the dynamic compressibility of the effective saturating fluid that presents atypical properties that lead to slower speed of sound and higher sound attenuation, particularly at low frequencies. In contrast, it is shown that the physical processes occurring at the micro-nano-scale do not affect the macroscopic fluid flow through the material. The developed theory is exemplified by introducing an analytical model for multiscale sorptive granular materials, which is experimentally validated by comparing its predictions with acoustic measurements on granular activated carbons. Furthermore, we provide empirical evidence supporting an alternative method for measuring sorption and mass diffusion properties of multiscale sorptive materials using sound waves.

  18. Poly(phthalazine ether sulfone ketone) as novel stationary phase for stir bar sorptive extraction of organochlorine compounds and organophosphorus pesticides.

    PubMed

    Guan, Wenna; Wang, Yanjuan; Xu, Feng; Guan, Yafeng

    2008-01-04

    A novel poly(phthalazine ether sulfone ketone) (PPESK) film prepared by immersion precipitation technique was coated on stir bars for sorptive extraction. Scanning electron micrographs showed that the coating has a denser porous surface (about 1 microm in thickness) with a sponge-like sublayer, and the thickness of the coating was 250 microm. The PPESK coated stir bar has high thermostability (290 degrees C) and long lifetime (50 times). The extraction properties of this stir bar were evaluated for the extraction of both polar and semi-polar analytes, including organochlorine compounds and organophosphorus pesticides. The PPESK stir bar was proved to show higher affinity towards polar compounds than that of PDMS coated stir bar and higher sample load compared with corresponding PPESK fiber. It was applied to the determination of organochlorine compounds in seawater samples and organophosphorus pesticides in juices by gas chromatographic analysis. The effect of sample matrix was evaluated at optimized condition of extraction temperature, extraction time and salt concentration. Limits of detection were in the range of 0.05-2.53 ng L(-1) for organochlorine compounds in seawater samples using electron capture detector (ECD), with precisions of less than 11% RSD. Limits of detection for organophosphorus pesticides were in the range of 0.17-2.25 ng L(-1) and 2.47-10.3 ng L(-1) in grape and peach juice, respectively, using thermionic specified detector (TSD), with precisions of less than 12% RSD and 20% RSD, respectively.

  19. Headspace sorptive solid phase microextraction (HS-SPME) combined with a spectrophotometry system: A simple glass devise for extraction and simultaneous determination of cyanide and thiocyanate in environmental and biological samples.

    PubMed

    Al-Saidi, H M; Al-Harbi, Sami A; Aljuhani, E H; El-Shahawi, M S

    2016-10-01

    A simple, low cost and efficient headspace sorptive solid phase microextraction (HS-SPME) method for determination of cyanide has been developed. The system comprises of a glass tube with two valves and a moveable glass slide fixed at its centre. It includes an acceptor phase polyurethane foam treated mercury (II) dithizonate [Hg(HDz)2-PUF] complex fixed inside by a septum cap in a cylindrical configuration (5.0cm length and 1.0cm diameter). The extraction is based upon the contact of the acceptor phase to the headspace and subsequently measuring the absorbance of the recovered mercury (II) dithizonate from PUFs sorbent. Unlike other HSSE, extraction and back - extractions was carried out in a closed system, thereby improving the analytical performance by preventing the analyte loss. Under the optimized conditions, a linear calibration plot in the range of 1.0-50.0µmolL(-1) was achieved with limits of detection (LOD) and quantification (LOQ) of 0.34, 1.2µmolL(-1) CN(-), respectively. Simultaneous analysis of cyanide and thiocyanate in saliva was also performed with satisfactory recoveries. Copyright © 2016. Published by Elsevier B.V.

  20. Relationship between liquid sorptivity and capillarity in concrete

    SciTech Connect

    Hanzic, L.; Ilic, R

    2003-09-01

    Neutron radiography (NR) was applied to study liquid transport processes in concrete. With this method, it is possible to monitor the liquid distribution inside specimens and to measure the height of the liquid front for liquids of high hydrogen content inside concrete. The experiment was performed with water and fuel oil for three different types of concrete. The results are compared with the sorptivity measured by the gravimetric method. It is shown that the ratio between the capillarity coefficient and sorptivity depends upon the combination of liquid and solid phases. For water, this value was found to be 5.5{+-}0.6, 5.8{+-}0.6 and 7.1{+-}0.7 in concrete without additives, concrete with an air-entraining agent and concrete with a plasticizer, respectively. For fuel oil, the value is about 50% higher than that for water.

  1. A fabric phase sorptive extraction-High performance liquid chromatography-Photo diode array detection method for the determination of twelve azole antimicrobial drug residues in human plasma and urine.

    PubMed

    Locatelli, Marcello; Kabir, Abuzar; Innosa, Denise; Lopatriello, Teresa; Furton, Kenneth G

    2017-01-01

    This paper reports a novel fabric phase sorptive extraction-high performance liquid chromatography-photodiode array detection (FPSE-HPLC-PDA) method for the simultaneous extraction and analysis of twelve azole antimicrobial drug residues that include ketoconazole, terconazole, voriconazole, bifonazole, clotrimazole, tioconazole, econazole, butoconazole, miconazole, posaconazole, ravuconazole, and itraconazole in human plasma and urine samples. The selected azole antimicrobial drugs were well resolved by using a Luna C18 column (250mm×4.6mm; 5μm particle size) in gradient elution mode within 36min. The analytical method was calibrated and validated in the range from 0.1 to 8μg/mL for all the drug compounds. Blank human plasma and urine were used as the sample matrix for the analysis; while benzyl-4-hydroxybenzoate was used as the internal standard (IS). The limit of quantification of the FPSE-HPLC-PDA method was found as 0.1μg/mL and the weighted-matrix matched standard calibration curves of the drugs showed a good linearity upto a concentration of 8μg/mL. The parallelism tests were also performed to evaluate whether overrange sample can be analyzed after dilution, without compromising the analytical performances of the validated method. The intra- and inter-day precision (RSD%) values were found ≤13.1% and ≤13.9%, respectively. The intra- and inter-day trueness (bias%) values were found in the range from -12.1% to 10.5%. The performances of the validated FPSE-HPLC-PDA were further tested on real samples collected from healthy volunteers after a single dose administration of itraconazole and miconazole. To the best of our knowledge, this is the first FPSE extraction procedure applied on plasma and urine samples for the simultaneous determination of twelve azole drugs possessing a wide range of logKow values (extending from 0.4 for fluconazole to 6.70 of butoconazole) and could be adopted as a rapid and robust green analytical tool for clinical and

  2. Sorptive removal of endocrine-disruptive compound (estriol, E3) from aqueous phase by batch and column studies: kinetic and mechanistic evaluation.

    PubMed

    Kumar, A Kiran; Mohan, S Venkata; Sarma, P N

    2009-05-30

    Endocrine disruptive compounds (EDC) are a wide variety of chemicals which typically exert effects, either directly or indirectly, through receptor-mediated processes. They mimic endogenous hormones by influencing the activities of hormone activities even at nanogram concentrations and reported to disrupt the vital systems (e.g., the endocrine system) in aquatic organisms. The EDC are present in aquatic water bodies and sediments mainly due to the release of human and animal excreted waste. Estriol (E3) removal by adsorption process was investigated in this study to evaluate the potential of activated charcoal as adsorbent. Agitated non-flow batch sorption studies showed good E3 removal efficiency. Sorption kinetic data illustrated good fit with pseudo-first-order rate equation. Experimental data confirmed to linear Langmuir's isotherm model. Neutral pH condition showed comparatively good sorption of E3. Adsorption capacity showed a consistent increasing trend with increase in the operating temperature [DeltaH degrees , -9.189 kJ/mol); DeltaS degrees , 0.492 J/mol K) suggesting exothermic nature of E3 sorption process. Free energy (DeltaG degrees ) increased from 2.51 to 2.97 kJ/mol with increase in temperature from 0 to 50 degrees C. Further, E3 spiked distilled water, untreated domestic sewage and treated domestic sewage were studied in fixed bed column to assesses the potential of sorption process as tertiary unit operation in the ETP system. Total E3 concentration was determined quantitatively by employing direct competitive enzymatic-immuno assay (EIA) procedure.

  3. Sorptivity and liquid infiltration into dry soil

    NASA Astrophysics Data System (ADS)

    Culligan, Patricia J.; Ivanov, Vladimir; Germaine, John T.

    2005-10-01

    The sorptivity S quantifies the effect of capillarity on liquid movement in a porous material. For liquid infiltration into an initially dry material, S is a parameter that is contingent on both liquid and material properties as well as the maximum liquid content behind the infiltrating front, θm. Scaling analyses are used to derive a dimensionless, intrinsic sorptivity S∗ that is constant for different liquids, Miller-similar materials and different values of θm. The analyses confirm that S is dependent on β1/2, where β = cos ϕ is a measure of the wettability of the liquid. They also indicate a power law relationship between S and Se(av), the average liquid saturation behind the infiltrating front. Seventeen water and eleven Soltrol 220 horizontal infiltration experiments are reported in uniform, dry sand. Test results show that water is partially wetting in the sand. They also confirm that S∝Se(av)d, where d = 3.2 for the experimental conditions. The usefulness of a general, dimensionless Boltzmann variable is demonstrated to normalize infiltration profiles for the different liquids. An approximate method for sorptivity calculation is shown to provide an accurate estimate of S∗.

  4. Programmable flow-based dynamic sorptive microextraction exploiting an octadecyl chemically modified rotating disk extraction system for the determination of acidic drugs in urine.

    PubMed

    Manzo, Valentina; Miró, Manuel; Richter, Pablo

    2014-11-14

    A novel automatic sorptive microextraction approach combining sequential injection-based programmable flow with rotating disk sorptive extraction (RDSE) is proposed for the clean-up and concentration of low polarity organic species in urine samples. Non-steroidal anti-inflammatory drugs (NSAIDs), namely, ketoprofen, naproxen, diclofenac and ibuprofen, were selected as model analytes in a proof-of-concept design, and they were further determined by liquid chromatographic (LC) assays. The extracting phase consisted of octadecyl (C18) chemically bonded silica embedded in a polytetrafluoroethylene (PTFE) substrate. The thin film was immobilized onto the surface of an in-house prepared rotating PTFE disk in a dedicated flow-through chamber. The programmable flow-based microextraction method operates under kinetic principles and features software-controlled sample loading and dynamic sorptive unidirectional-flow microextraction for as little as 10 min, followed by matrix clean-up and in-line elution with methanol. The hydrophobic thin-film extracting phase was demonstrated to be reusable for at least 15 consecutive extractions in urine without removing or changing the disk. The relative recoveries of the NSAIDs in urine ranged from 101 to 106% using a matrix-matched calibration curve, with extraction efficiencies of 30-38% using a dynamic regime, an enrichment factor of approximately 17 for 10 mL sample and relative standard deviations (RSD) between 3 and 6%. The detection limits (3 × S/N ratio) of the in-line sample preparation method coupled to LC-UV detection ranged from 0.022 to 0.044 mg L(-1). Using NSAID monitored in urine from individuals who received oral administration of ibuprofen and diclofenac, the automatic sample handling method was proven to be efficient for urine clean-up and the determination of acidic drugs at biologically relevant levels.

  5. Sorptive thin film microextraction followed by direct solid state spectrofluorimetry: A simple, rapid and sensitive method for determination of carvedilol in human plasma.

    PubMed

    Karimi, Shima; Talebpour, Zahra; Adib, Noushin

    2016-06-14

    A poly acrylate-ethylene glycol (PA-EG) thin film is introduced for the first time as a novel polar sorbent for sorptive extraction method coupled directly to solid-state spectrofluorimetry without the necessity of a desorption step. The structure, polarity, fluorescence property and extraction performance of the developed thin film were investigated systematically. Carvedilol was used as the model analyte to evaluate the proposed method. The entire procedure involved one-step extraction of carvedilol from plasma using PA-EG thin film sorptive phase without protein precipitation. Extraction variables were studied in order to establish the best experimental conditions. Optimum extraction conditions were the followings: stirring speed of 1000 rpm, pH of 6.8, extraction temperature of 60 °C, and extraction time of 60 min. Under optimal conditions, extraction of carvedilol was carried out in spiked human plasma; and the linear range of calibration curve was 15-300 ng mL(-1) with regression coefficient of 0.998. Limit of detection (LOD) for the method was 4.5 ng mL(-1). The intra- and inter-day accuracy and precision of the proposed method were evaluated in plasma sample spiked with three concentration levels of carvedilol; yielding a recovery of 91-112% and relative standard deviation of less than 8%, respectively. The established procedure was successfully applied for quantification of carvedilol in plasma sample of a volunteer patient. The developed PA-EG thin film sorptive phase followed by solid-state spectrofluorimetric method provides a simple, rapid and sensitive approach for the analysis of carvedilol in human plasma.

  6. Fission Product Sorptivity in Graphite

    SciTech Connect

    Tompson, Jr., Robert V.; Loyalka, Sudarshan; Ghosh, Tushar; Viswanath, Dabir; Walton, Kyle; Haffner, Robert

    2015-04-01

    graduate student meant that data acquisition with the packed bed systems ended up competing for the graduate student’s available time with the electrodynamic balance redesign and assembly portions of the project. This competition for available time was eventually mitigated to some extent by the later recruitment of an undergraduate student to help with data collection using the packed bed system. It was only the recruitment of the second student that allowed the single particle balance design and construction efforts to proceed as far as they did during the project period. It should be added that some significant time was also spent by the graduate student cataloging previous work involving graphite. This eventually resulted in a review paper being submitted and accepted (“Adsorption of Iodine on Graphite in High Temperature Gas-Cooled Reactor Systems: A Review,” Kyle L. Walton, Tushar K. Ghosh, Dabir S. Viswanath, Sudarshan K. Loyalka, Robert V. Tompson). Our specific revised objectives in this project were as follows: Experimentally obtain isotherms of Iodine for reactor grade IG-110 samples of graphite particles over a range of temperatures and pressures using an EDB and a temperature controlled EDB; Experimentally obtain isotherms of Iodine for reactor grade IG-110 samples of graphite particles over a range of temperatures and pressures using a packed column bed apparatus; Explore the effect that charge has on the adsorption isotherms of iodine by varying the charges on and the voltages used to suspend the microscopic particles in the EDB; and To interpret these results in terms of the existing models (Langmuir, BET, Freundlich, and others) which we will modify as necessary to include charge related effects.

  7. VRA Modeling, phase 1

    NASA Technical Reports Server (NTRS)

    Kindt, Louis M.; Mullins, Michael E.; Hand, David W.; Kline, Andrew A.

    1995-01-01

    The destruction of organic contaminants in waste water for closed systems, such as that of Space Station, is crucial due to the need for recycling the waste water. A co-current upflow bubble column using oxygen as the gas phase oxidant and packed with catalyst particles consisting of a noble metal on an alumina substrate is being developed for this process. The objective of this study is to develop a plug-flow model that will predict the performance of this three phase reactor system in destroying a multicomponent mixture of organic contaminants in water. Mass balances on a series of contaminants and oxygen in both the liquid and gas phases are used to develop this model. These mass balances incorporate the gas-to-liquid and liquid-to-particle mass transfer coefficients, the catalyst effectiveness factor, and intrinsic reaction rate. To validate this model, a bench scale reactor has been tested at Michigan Technological University at elevated pressures (50-83 psig,) and a temperature range of 200 to 290 F. Feeds consisting of five dilute solutions of ethanol (approx. 10 ppm), chlorobenzene (approx. 20 ppb), formaldehyde (approx. 100 ppb), dimethyl sulfoxide (DMSO approx. 300 ppb), and urea (approx. 20 ppm) in water were tested individually with an oxygen mass flow rate of 0.009 lb/h. The results from these individual tests were used to develop the kinetic parameter inputs necessary for the computer model. The computer simulated results are compared to the experimental data obtained for all 5 components run in a mixture on the differential test column for a range of reactor contact times.

  8. HEURISTIC OPTIMIZATION AND ALGORITHM TUNING APPLIED TO SORPTIVE BARRIER DESIGN

    EPA Science Inventory

    While heuristic optimization is applied in environmental applications, ad-hoc algorithm configuration is typical. We use a multi-layer sorptive barrier design problem as a benchmark for an algorithm-tuning procedure, as applied to three heuristics (genetic algorithms, simulated ...

  9. HEURISTIC OPTIMIZATION AND ALGORITHM TUNING APPLIED TO SORPTIVE BARRIER DESIGN

    EPA Science Inventory

    While heuristic optimization is applied in environmental applications, ad-hoc algorithm configuration is typical. We use a multi-layer sorptive barrier design problem as a benchmark for an algorithm-tuning procedure, as applied to three heuristics (genetic algorithms, simulated ...

  10. [Analysis of part of flavor compounds in wheat by headspace sorptive extraction-gas chromatography].

    PubMed

    Wang, Tongbo; Yan, Xiao; Lan, Xiaozheng

    2013-05-01

    A method has been established for the analysis of flavor compounds in wheat by headspace sorptive extraction (HSSE). The sorptive extraction bar was composed of a silicon rubber coating and a capillary glass with an inner iron rod. The silicon rubber coating was condensed inside a stainless steel mold from the silicon precursors with a sol-hot air vulcanization method. The coating of the extraction bar has a volume of about 87 microL and is thermally stable until 390 degrees C. The flavor compounds extracted by the bar were desorbed in a homemade thermal desorption unit (TDU) and introduced directly into a pre-column in a gas chromatograph for analysis. Experimental parameters for the extraction efficiency were optimized including extraction temperature and time, phase ratio and thermal desorption conditions. The standard wheat flour samples spiked with seven flavor compounds were analyzed under the optimized conditions, and showed good linear relationships (r > 0.9979), limits of detection (LOD) of 0.09 - 1.00 microg/kg, good recoveries (95% - 121%) and repeatabilities (relative standard deviations, RSD, 2.2% - 7.8%). By external calibration method, the absolute contents of the seven flavor compounds in a real wheat sample were determined. The method is rapid, simple with low limits of detection, and is applicable for the rapid quantitative analysis of the flavor compounds in wheat.

  11. A KINETIC MODEL FOR CELL DENSITY DEPENDENT BACTERIAL TRANSPORT IN POROUS MEDIA

    EPA Science Inventory

    A kinetic transport model with the ability to account for variations in cell density of the aqueous and solid phases was developed for bacteria in porous media. Sorption kinetics in the advective-dispersive-sorptive equation was described by assuming that adsorption was proportio...

  12. A KINETIC MODEL FOR CELL DENSITY DEPENDENT BACTERIAL TRANSPORT IN POROUS MEDIA

    EPA Science Inventory

    A kinetic transport model with the ability to account for variations in cell density of the aqueous and solid phases was developed for bacteria in porous media. Sorption kinetics in the advective-dispersive-sorptive equation was described by assuming that adsorption was proportio...

  13. Aerothermal modeling program, phase 2

    NASA Technical Reports Server (NTRS)

    Mongia, H. C.; Patankar, S. V.; Murthy, S. N. B.; Sullivan, J. P.; Samuelsen, G. S.

    1985-01-01

    The main objectives of the Aerothermal Modeling Program, Phase 2 are: to develop an improved numerical scheme for incorporation in a 3-D combustor flow model; to conduct a benchmark quality experiment to study the interaction of a primary jet with a confined swirling crossflow and to assess current and advanced turbulence and scalar transport models; and to conduct experimental evaluation of the air swirler interaction with fuel injectors, assessments of current two-phase models, and verification the improved spray evaporation/dispersion models.

  14. Headspace sorptive extraction for the detection of combustion accelerants in fire debris.

    PubMed

    Cacho, J I; Campillo, N; Aliste, M; Viñas, P; Hernández-Córdoba, M

    2014-05-01

    A novel method for separation and identification of ignitable liquid residues in fire debris by gas chromatography and mass spectrometry is presented. Preconcentration of the analytes was carried out using the simple headspace sorptive extraction (HSSE) technique. Polydimethylsiloxane stir bars were used as the enrichment phase, and parameters affecting both the adsorption and desorption stages were carefully optimized. Extraction was carried out at 50°C for 1h. Stir bars were desorbed thermally in the GC injection port, thus avoiding the use of organic solvents. The results for five ignitable liquids, including gasoline and diesel fuel, using HSSE were compared with those obtained with a solid-phase microextraction method, with HSSE appearing as a more sensitive alternative.

  15. Effect of α-stable sorptive waiting times on microbial transport in microflow cells

    NASA Astrophysics Data System (ADS)

    Bonilla, F. Alejandro; Cushman, John H.

    2002-09-01

    The interaction of bacteria in the fluid phase with pore walls of a porous material involves a wide range of effective reaction times which obey a diversity of substrate-bacteria adhesion conditions, and adhesive mechanisms. For a transported species, this heterogeneity in sorption conditions occurs both in time and space. Modern experimental methods allow one to measure adhesive reaction times of individual bacteria. This detailed information may be incorporated into nonequilibrium transport-sorption models that capture the heterogeneity in reaction times caused by varying chemical conditions. We have carried out particle (Brownian dynamic) simulations of adhesive, self-motile bacteria convected between two infinite plates as a model for a microflow cell. The adhesive heterogeneity is included by introducing adhesive reaction time (understood as time spent at a solid boundary once the particle collides against it) as a random variable that can be infinite (irreversible sorption) or vary over a wide range of values. This is made possible by treating this reaction time random variable as having an α-stable probability distribution whose properties (e.g., infinite moments and long tails) are distinctive from the standard exponential distribution commonly used to model reversible sorption. In addition, the α-stable distribution is renormalizable and hence upscalable to complex porous media. Simulations are performed in a pressure-driven microflow cell. Bacteria motility (driven by an effective Brownian force) acts as a dispersive component in the convective field. Upon collision with the pore wall, bacteria attachment or detachment occurs. The time bacteria spend at the wall varies over a wide range of time scales. This model has the advantage of being parsimonious, that is, involving very few parameters to model complex irreversible or reversible adhesion in heterogeneous environments. It is shown that, as in Taylor dispersion, the ratio of the channel half width b

  16. Modeling of phased array transducers.

    PubMed

    Ahmad, Rais; Kundu, Tribikram; Placko, Dominique

    2005-04-01

    Phased array transducers are multi-element transducers, where different elements are activated with different time delays. The advantage of these transducers is that no mechanical movement of the transducer is needed to scan an object. Focusing and beam steering is obtained simply by adjusting the time delay. In this paper the DPSM (distributed point source method) is used to model the ultrasonic field generated by a phased array transducer and to study the interaction effect when two phased array transducers are placed in a homogeneous fluid. Earlier investigations modeled the acoustic field for conventional transducers where all transducer points are excited simultaneously. In this research, combining the concepts of delayed firing and the DPSM, the phased array transducers are modeled semi-analytically. In addition to the single transducer modeling the ultrasonic fields from two phased array transducers placed face to face in a fluid medium is also modeled to study the interaction effect. The importance of considering the interaction effect in multiple transducer modeling is discussed, pointing out that neighboring transducers not only act as ultrasonic wave generators but also as scatterers.

  17. Quantum Dimer Model: Phase Diagrams

    NASA Astrophysics Data System (ADS)

    Goldstein, Garry; Chamon, Claudio; Castelnovo, Claudio

    We present new theoretical analysis of the Quantum Dimer Model. We study dimer models on square, cubic and triangular lattices and we reproduce their phase diagrams (which were previously known only numerically). We show that there are several types of dimer liquids and solids. We present preliminary analysis of several other models including doped dimers and planar spin ice, and some results on the Kagome and hexagonal lattices.

  18. Hollow fiber-stir bar sorptive extraction and microwave assisted derivatization of amino acids in biological matrices.

    PubMed

    Li, Jia; Qi, Huan-Yang; Wang, Yan-Bin; Su, Qiong; Wu, Shang; Wu, Lan

    2016-11-25

    A kind of solid phase microextraction configuration combining the principles of hollow fiber solid phase microextraction (HF-SPME) and stir bar sorptive extraction (SBSE) is presented. The main feature of HF-SBSE is the use of microporous hollow fiber acting as the carrier and filter, while a thin stainless steel wire and silica microspheres in the lumen of hollow fiber respectively acting as the magnetic stirrer and the dispersed sorbents for the collection and extraction of the target analytes, thus affording extraction process like SBSE. Moreover, the prepared hollow fiber stir bar was applied to direct microextraction and microwave assisted derivatization with N,O-Bis(trimethylsilyl)trifluroacetamide (BSTFA) of four amino acids in rats' urine and cerebrospinal fluid followed by gas chromatography mass spectrometric analysis. The limits of detection for four amino acids were found to be in the range of 0.0003-0.017μgmL(-1), and all the analytes did not exhibit any lack of fit. The extraction recoveries using HF-SBSE techniques ranged from 71.8% to 102.3%. The results indicated that hollow fiber stir bar sorptive extraction was a promising technique for the enrichment and direct derivatization of analytes extracted from biological matrices without sample clean-up.

  19. Application of stir bar sorptive extraction for wine analysis.

    PubMed

    Hayasaka, Yoji; MacNamara, Kevin; Baldock, Gayle A; Taylor, Randell L; Pollnitz, Alan P

    2003-04-01

    Stir bar sorptive extraction (SBSE) coupled with gas chromatography/mass spectrometry (GC/MS) was used to analyse wine samples for three applications: flavour and compositional analysis; 2,4,6-trichloroanisole (TCA), a common off-aroma in wine; and agrochemicals. SBSE was found to be orders of magnitude more sensitive than modern conventional methodology, allowing for lower detection and quantitation levels, and improved confirmation of identity; SBSE often gave better signal to noise in scan mode than other methods in selective ion monitoring (SIM) mode. With the help of their characteristic mass spectra all agrochemicals could be identified unambiguously at concentrations of 10 microg L(-1) in wine and a further 100 constituents were detected in a Cabernet Sauvignon sample. Thus it is now possible to analyse complex samples such as wine by scan mode, with better confirmation of identity, and without sacrificing sensitivity, where previously SIM methodology had to be used.

  20. Characterisation, quantity and sorptive properties of microplastics extracted from cosmetics.

    PubMed

    Napper, Imogen E; Bakir, Adil; Rowland, Steven J; Thompson, Richard C

    2015-10-15

    Cosmetic products, such as facial scrubs, have been identified as potentially important primary sources of microplastics to the marine environment. This study characterises, quantifies and then investigates the sorptive properties of plastic microbeads that are used as exfoliants in cosmetics. Polyethylene microbeads were extracted from several products, and shown to have a wide size range (mean diameters between 164 and 327 μm). We estimated that between 4594 and 94,500 microbeads could be released in a single use. To examine the potential for microbeads to accumulate and transport chemicals they were exposed to a binary mixture of (3)H-phenanthrene and (14)C-DDT in seawater. The potential for transport of sorbed chemicals by microbeads was broadly similar to that of polythene (PE) particles used in previous sorption studies. In conclusion, cosmetic exfoliants are a potentially important, yet preventable source of microplastic contamination in the marine environment. Copyright © 2015 Elsevier Ltd. All rights reserved.

  1. Stir bar sorptive extraction: recent applications, limitations and future trends.

    PubMed

    Camino-Sánchez, F J; Rodríguez-Gómez, R; Zafra-Gómez, A; Santos-Fandila, A; Vílchez, J L

    2014-12-01

    Stir bar sorptive extraction (SBSE) has generated growing interest due to its high effectiveness for the extraction of non-polar and medium-polarity compounds from liquid samples or liquid extracts. In particular, in recent years, a large amount of new analytical applications of SBSE has been proposed for the extraction of natural compounds, pollutants and other organic compounds in foods, biological samples, environmental matrices and pharmaceutical products. The present review summarizes and discusses the theory behind SBSE and the most recent developments concerning its effectiveness. In addition, the main results of recent analytical approaches and their applications, published in the last three years, are described. The advantages, limitations and disadvantages of SBSE are described and an overview of future trends and novel extraction sorbents and supports is given.

  2. Interplay between sniffing and odorant sorptive properties in the rat

    PubMed Central

    Rojas-Líbano, Daniel; Kay, Leslie M.

    2012-01-01

    For decades it has been known that the olfactory sensory epithelium can act like a chromatograph, separating odorants based on their air-mucus sorptive properties (Mozell and Jagodowicz, 1973). It has been hypothesized that animals could take advantage of this property, modulating sniffing behavior to manipulate airflow and thereby direct odorant molecules to the portions of the olfactory epithelium where they are best detected (Schoenfeld and Cleland, 2005). We report here a test of this hypothesis in behaving rats, monitoring respiratory activity through diaphragm EMG, which allowed us to estimate nasal airflow. In our test rats had to detect either low-sorption (LS) or high-sorption (HS) monomolecular odorant targets from the same stimulus set of six binary odor mixtures. We found that it is more difficult for rats to detect LS than HS targets. Even though sniffing bouts are the same duration for each group (approximately 500 ms), sniffing longer and using more inhalations results in better performance for rats assigned to detect LS targets. LS-detecting rats also increase the duration of individual inhalations (81 msec for LS- vs. 69 msec for HS-detecting rats) and sniff at lower frequencies (7.8 Hz for LS- vs. 8.6 Hz for HS-detecting rats) when learning to sense the target. When LS-detecting rats do discriminate well, they do so with lower airflow, more sniffs and lower frequency sniffing than HS-detecting counterparts. These data show that rats adjust sniff strategies as a function of odorant sorptiveness and provide support for the chromatographic and zonation hypotheses. PMID:23115193

  3. Quantitative analysis of perfumes in talcum powder by using headspace sorptive extraction.

    PubMed

    Ng, Khim Hui; Heng, Audrey; Osborne, Murray

    2012-03-01

    Quantitative analysis of perfume dosage in talcum powder has been a challenge due to interference of the matrix and has so far not been widely reported. In this study, headspace sorptive extraction (HSSE) was validated as a solventless sample preparation method for the extraction and enrichment of perfume raw materials from talcum powder. Sample enrichment is performed on a thick film of poly(dimethylsiloxane) (PDMS) coated onto a magnetic stir bar incorporated in a glass jacket. Sampling is done by placing the PDMS stir bar in the headspace vial by using a holder. The stir bar is then thermally desorbed online with capillary gas chromatography-mass spectrometry. The HSSE method is based on the same principles as headspace solid-phase microextraction (HS-SPME). Nevertheless, a relatively larger amount of extracting phase is coated on the stir bar as compared to SPME. Sample amount and extraction time were optimized in this study. The method has shown good repeatability (with relative standard deviation no higher than 12.5%) and excellent linearity with correlation coefficients above 0.99 for all analytes. The method was also successfully applied in the quantitative analysis of talcum powder spiked with perfume at different dosages.

  4. Phase-field crystal model with a vapor phase

    NASA Astrophysics Data System (ADS)

    Schwalbach, Edwin J.; Warren, James A.; Wu, Kuo-An; Voorhees, Peter W.

    2013-08-01

    Phase-field crystal (PFC) models are able to resolve atomic length scale features of materials during temporal evolution over diffusive time scales. Traditional PFC models contain solid and liquid phases, however many important materials processing phenomena involve a vapor phase as well. In this work, we add a vapor phase to an existing PFC model and show realistic interfacial phenomena near the triple point temperature. For example, the PFC model exhibits density oscillations at liquid-vapor interfaces that compare favorably to data available for interfaces in metallic systems from both experiment and molecular-dynamics simulations. We also quantify the anisotropic solid-vapor surface energy for a two-dimensional PFC hexagonal crystal and find well-defined step energies from measurements on the faceted interfaces. Additionally, the strain field beneath a stepped interface is characterized and shown to qualitatively reproduce predictions from continuum models, simulations, and experimental data. Finally, we examine the dynamic case of step-flow growth of a crystal into a supersaturated vapor phase. The ability to model such a wide range of surface and bulk defects makes this PFC model a useful tool to study processing techniques such as chemical vapor deposition or vapor-liquid-solid growth of nanowires.

  5. Phase-field crystal model with a vapor phase.

    PubMed

    Schwalbach, Edwin J; Warren, James A; Wu, Kuo-An; Voorhees, Peter W

    2013-08-01

    Phase-field crystal (PFC) models are able to resolve atomic length scale features of materials during temporal evolution over diffusive time scales. Traditional PFC models contain solid and liquid phases, however many important materials processing phenomena involve a vapor phase as well. In this work, we add a vapor phase to an existing PFC model and show realistic interfacial phenomena near the triple point temperature. For example, the PFC model exhibits density oscillations at liquid-vapor interfaces that compare favorably to data available for interfaces in metallic systems from both experiment and molecular-dynamics simulations. We also quantify the anisotropic solid-vapor surface energy for a two-dimensional PFC hexagonal crystal and find well-defined step energies from measurements on the faceted interfaces. Additionally, the strain field beneath a stepped interface is characterized and shown to qualitatively reproduce predictions from continuum models, simulations, and experimental data. Finally, we examine the dynamic case of step-flow growth of a crystal into a supersaturated vapor phase. The ability to model such a wide range of surface and bulk defects makes this PFC model a useful tool to study processing techniques such as chemical vapor deposition or vapor-liquid-solid growth of nanowires.

  6. Stir bar sorptive extraction for the analysis of short-chain chlorinated paraffins in water.

    PubMed

    Llorca-Porcel, Julio; Martínez-Soriano, Esther; Valor, Ignacio

    2009-05-01

    An optimised method using stir bar sorptive extraction (SBSE) and a thermal desorption-GC-electron capture detector (GC-ECD) for the determination of short-chain chlorinated paraffins from water samples was developed. Recoveries near to 100% were obtained by using 20 mm x 0.5 mm (length x film thickness) PDMS commercial stir bars from 200 mL spiked water samples and 20% methanol addition with an extraction period of 24 h. Method sensitivity, linearity and precision were evaluated for surface water and wastewater spiked samples. A LOD of 0.03 and 0.04 microg/L was calculated for surface and wastewater, respectively. The precision of the method given as an RSD was below 20% for both matrices. The developed method was applied for the analysis of two real samples from a contaminated river and a wastewater treatment plant. Results were in accordance with those obtained using a previously developed method based on solid phase microextraction (SPME).

  7. Phase computations and phase models for discrete molecular oscillators

    PubMed Central

    2012-01-01

    Background Biochemical oscillators perform crucial functions in cells, e.g., they set up circadian clocks. The dynamical behavior of oscillators is best described and analyzed in terms of the scalar quantity, phase. A rigorous and useful definition for phase is based on the so-called isochrons of oscillators. Phase computation techniques for continuous oscillators that are based on isochrons have been used for characterizing the behavior of various types of oscillators under the influence of perturbations such as noise. Results In this article, we extend the applicability of these phase computation methods to biochemical oscillators as discrete molecular systems, upon the information obtained from a continuous-state approximation of such oscillators. In particular, we describe techniques for computing the instantaneous phase of discrete, molecular oscillators for stochastic simulation algorithm generated sample paths. We comment on the accuracies and derive certain measures for assessing the feasibilities of the proposed phase computation methods. Phase computation experiments on the sample paths of well-known biological oscillators validate our analyses. Conclusions The impact of noise that arises from the discrete and random nature of the mechanisms that make up molecular oscillators can be characterized based on the phase computation techniques proposed in this article. The concept of isochrons is the natural choice upon which the phase notion of oscillators can be founded. The isochron-theoretic phase computation methods that we propose can be applied to discrete molecular oscillators of any dimension, provided that the oscillatory behavior observed in discrete-state does not vanish in a continuous-state approximation. Analysis of the full versatility of phase noise phenomena in molecular oscillators will be possible if a proper phase model theory is developed, without resorting to such approximations. PMID:22687330

  8. Longitudinal Mechano-Sorptive Creep Behavior of Chinese Fir in Tension during Moisture Adsorption Processes

    PubMed Central

    Peng, Hui; Lu, Jianxiong; Jiang, Jiali; Cao, Jinzhen

    2017-01-01

    To provide comprehensive data on creep behaviors at relative humidity (RH) isohume conditions and find the basic characteristics of mechano-sorptive (MS) creep (MSC), the tensile creep behaviors, “viscoelastic creep (VEC)” at equilibrium moisture content and MSC during adsorption process, were performed on Chinese fir in the longitudinal direction under 20%, 40%, 60% and 80% RH (25 °C) and at 1, 1.3, and 1.6 MPa, respectively. The free swelling behavior was also measured, where the climate conditions corresponded with MSC tests. Based on the databases of free swelling, VEC, and MSC, the existence of MS effect was examined, and the application of the rheological model under the assumption of partitioned strain was investigated. The results revealed that both VEC and MSC increased with magnitude of applied stress, and the increasing RH level. Under all RH isohume conditions, the total strain of MSC was greater than that of VEC. The influence of RH level on VEC was attributed to the water plasticization effect, whereas that on MSC was presumed to be the effect of water plasticization and unstable state in the wood cell wall. In addition, the RH level promoted the relaxation behavior in MSC, while it slightly affected the relaxation behavior in VEC. In the future, the rheological model could consider the link between load configuration and the anatomic structural feature of wood. PMID:28796174

  9. Longitudinal Mechano-Sorptive Creep Behavior of Chinese Fir in Tension during Moisture Adsorption Processes.

    PubMed

    Peng, Hui; Lu, Jianxiong; Jiang, Jiali; Cao, Jinzhen

    2017-08-10

    To provide comprehensive data on creep behaviors at relative humidity (RH) isohume conditions and find the basic characteristics of mechano-sorptive (MS) creep (MSC), the tensile creep behaviors, "viscoelastic creep (VEC)" at equilibrium moisture content and MSC during adsorption process, were performed on Chinese fir in the longitudinal direction under 20%, 40%, 60% and 80% RH (25 °C) and at 1, 1.3, and 1.6 MPa, respectively. The free swelling behavior was also measured, where the climate conditions corresponded with MSC tests. Based on the databases of free swelling, VEC, and MSC, the existence of MS effect was examined, and the application of the rheological model under the assumption of partitioned strain was investigated. The results revealed that both VEC and MSC increased with magnitude of applied stress, and the increasing RH level. Under all RH isohume conditions, the total strain of MSC was greater than that of VEC. The influence of RH level on VEC was attributed to the water plasticization effect, whereas that on MSC was presumed to be the effect of water plasticization and unstable state in the wood cell wall. In addition, the RH level promoted the relaxation behavior in MSC, while it slightly affected the relaxation behavior in VEC. In the future, the rheological model could consider the link between load configuration and the anatomic structural feature of wood.

  10. A Model for Ferroelectric Phase Shifters

    NASA Technical Reports Server (NTRS)

    Romanofsky, Robert R.; Qureshi, A. Haq

    2000-01-01

    Novel microwave phase shifters consisting of coupled microstrip lines on thin ferroelectric films have been demonstrated recently. A theoretical model useful for predicting the propagation characteristics (insertion phase shift, dielectric loss, impedance, and bandwidth) is presented here. The model is based on a variational solution for line capacitance and coupled strip transmission line theory.

  11. Optimum Installation of Sorptive Building Materials Using Contribution Ratio of Pollution Source for Improvement of Indoor Air Quality

    PubMed Central

    Park, Seonghyun; Seo, Janghoo

    2016-01-01

    Reinforcing the insulation and airtightness of buildings and the use of building materials containing new chemical substances have caused indoor air quality problems. Use of sorptive building materials along with removal of pollutants, constant ventilation, bake-out, etc. are gaining attention in Korea and Japan as methods for improving such indoor air quality problems. On the other hand, sorptive building materials are considered a passive method of reducing the concentration of pollutants, and their application should be reviewed in the early stages. Thus, in this research, activated carbon was prepared as a sorptive building material. Then, computational fluid dynamics (CFD) was conducted, and a method for optimal installation of sorptive building materials was derived according to the indoor environment using the contribution ratio of pollution source (CRP) index. The results show that a method for optimal installation of sorptive building materials can be derived by predicting the contribution ratio of pollutant sources according to the CRP index. PMID:27043605

  12. Optimum Installation of Sorptive Building Materials Using Contribution Ratio of Pollution Source for Improvement of Indoor Air Quality.

    PubMed

    Park, Seonghyun; Seo, Janghoo

    2016-04-01

    Reinforcing the insulation and airtightness of buildings and the use of building materials containing new chemical substances have caused indoor air quality problems. Use of sorptive building materials along with removal of pollutants, constant ventilation, bake-out, etc. are gaining attention in Korea and Japan as methods for improving such indoor air quality problems. On the other hand, sorptive building materials are considered a passive method of reducing the concentration of pollutants, and their application should be reviewed in the early stages. Thus, in this research, activated carbon was prepared as a sorptive building material. Then, computational fluid dynamics (CFD) was conducted, and a method for optimal installation of sorptive building materials was derived according to the indoor environment using the contribution ratio of pollution source (CRP) index. The results show that a method for optimal installation of sorptive building materials can be derived by predicting the contribution ratio of pollutant sources according to the CRP index.

  13. The mechano-sorptive behavior of poplar during high-temperature drying

    SciTech Connect

    Dagang, L.; Lianbai, G.

    1999-10-01

    In this study the mechano-sorptive creep perpendicular to the grain was demonstrated by an experimental technique based on the analysis of strain of 30mm thick fast-growing poplar lumber. For levels of drying temperatures (85 C, 105 C, 115 C and 125 C) were used to dry the wood. The overall board shrinkage and the immediately released and set strains were measured as a function of time. The total strain that occurs in lumber drying is the sum of four components: elastic strain, shrinkage strain, visco-elastic creep strain and mechano-sorptive creep strain. The elastic and visco-elastic components of creep are small and produced immediately after the creation of stress. Mechano-sorptive creep is the major strain that causes casehardening during drying.

  14. Automated multisyringe stir bar sorptive extraction using robust montmorillonite/epoxy-coated stir bars.

    PubMed

    Ghani, Milad; Saraji, Mohammad; Maya, Fernando; Cerdà, Víctor

    2016-05-06

    Herein we present a simple, rapid and low cost strategy for the preparation of robust stir bar coatings based on the combination of montmorillonite with epoxy resin. The composite stir bar was implemented in a novel automated multisyringe stir bar sorptive extraction system (MS-SBSE), and applied to the extraction of four chlorophenols (4-chlorophenol, 2,4-dichlorophenol, 2,4,6-trichlorophenol and pentachlorophenol) as model compounds, followed by high performance liquid chromatography-diode array detection. The different experimental parameters of the MS-SBSE, such as sample volume, selection of the desorption solvent, desorption volume, desorption time, sample solution pH, salt effect and extraction time were studied. Under the optimum conditions, the detection limits were between 0.02 and 0.34μgL(-1). Relative standard deviations (RSD) of the method for the analytes at 10μgL(-1) concentration level ranged from 3.5% to 4.1% (as intra-day RSD) and from 3.9% to 4.3% (as inter-day RSD at 50μgL(-1) concentration level). Batch-to-batch reproducibility for three different stir bars was 4.6-5.1%. The enrichment factors were between 30 and 49. In order to investigate the capability of the developed technique for real sample analysis, well water, wastewater and leachates from a solid waste treatment plant were satisfactorily analyzed.

  15. The comfortable driving model revisited: traffic phases and phase transitions

    NASA Astrophysics Data System (ADS)

    Knorr, Florian; Schreckenberg, Michael

    2013-07-01

    We study the spatiotemporal patterns resulting from different boundary conditions for a microscopic traffic model and contrast them with empirical results. By evaluating the time series of local measurements, the local traffic states are assigned to the different traffic phases of Kerner’s three-phase traffic theory. For this classification we use the rule-based FOTO-method, which provides ‘hard’ rules for this assignment. Using this approach, our analysis shows that the model is indeed able to reproduce three qualitatively different traffic phases: free flow (F), synchronized traffic (S), and wide moving jams (J). In addition, we investigate the likelihood of transitions between the three traffic phases. We show that a transition from free flow to a wide moving jam often involves an intermediate transition: first from free flow to synchronized flow and then from synchronized flow to a wide moving jam. This is supported by the fact that the so-called F → S transition (from free flow to synchronized traffic) is much more likely than a direct F → J transition. The model under consideration has a functional relationship between traffic flow and traffic density. The fundamental hypothesis of the three-phase traffic theory, however, postulates that the steady states of synchronized flow occupy a two-dimensional region in the flow-density plane. Due to the obvious discrepancy between the model investigated here and the postulate of the three-phase traffic theory, the good agreement that we found could not be expected. For a more detailed analysis, we also studied vehicle dynamics at a microscopic level and provide a comparison of real detector data with simulated data of the identical highway segment.

  16. Aerothermal modeling program, phase 1

    NASA Technical Reports Server (NTRS)

    Sturgess, G. J.

    1983-01-01

    The physical modeling embodied in the computational fluid dynamics codes is discussed. The objectives were to identify shortcomings in the models and to provide a program plan to improve the quantitative accuracy. The physical models studied were for: turbulent mass and momentum transport, heat release, liquid fuel spray, and gaseous radiation. The approach adopted was to test the models against appropriate benchmark-quality test cases from experiments in the literature for the constituent flows that together make up the combustor real flow.

  17. Langley's CSI evolutionary model: Phase O

    NASA Technical Reports Server (NTRS)

    Belvin, W. Keith; Elliott, Kenny B.; Horta, Lucas G.; Bailey, Jim P.; Bruner, Anne M.; Sulla, Jeffrey L.; Won, John; Ugoletti, Roberto M.

    1991-01-01

    A testbed for the development of Controls Structures Interaction (CSI) technology to improve space science platform pointing is described. The evolutionary nature of the testbed will permit the study of global line-of-sight pointing in phases 0 and 1, whereas, multipayload pointing systems will be studied beginning with phase 2. The design, capabilities, and typical dynamic behavior of the phase 0 version of the CSI evolutionary model (CEM) is documented for investigator both internal and external to NASA. The model description includes line-of-sight pointing measurement, testbed structure, actuators, sensors, and real time computers, as well as finite element and state space models of major components.

  18. Aerothermal modeling program, phase 1

    NASA Technical Reports Server (NTRS)

    Srinivasan, R.; Reynolds, R.; Ball, I.; Berry, R.; Johnson, K.; Mongia, H.

    1983-01-01

    Aerothermal submodels used in analytical combustor models are analyzed. The models described include turbulence and scalar transport, gaseous full combustion, spray evaporation/combustion, soot formation and oxidation, and radiation. The computational scheme is discussed in relation to boundary conditions and convergence criteria. Also presented is the data base for benchmark quality test cases and an analysis of simple flows.

  19. Hybrid model for QCD deconfining phase boundary

    NASA Astrophysics Data System (ADS)

    Srivastava, P. K.; Singh, C. P.

    2012-06-01

    Intensive search for a proper and realistic equations of state (EOS) is still continued for studying the phase diagram existing between quark gluon plasma (QGP) and hadron gas (HG) phases. Lattice calculations provide such EOS for the strongly interacting matter at finite temperature (T) and vanishing baryon chemical potential (μB). These calculations are of limited use at finite μB due to the appearance of notorious sign problem. In the recent past, we had constructed a hybrid model description for the QGP as well as HG phases where we make use of a new excluded-volume model for HG and a thermodynamically-consistent quasiparticle model for the QGP phase and used them further to get QCD phase boundary and a critical point. Since then many lattice calculations have appeared showing various thermal and transport properties of QCD matter at finite T and μB=0. We test our hybrid model by reproducing the entire data for strongly interacting matter and predict our results at finite μB so that they can be tested in future. Finally we demonstrate the utility of the model in fixing the precise location, the order of the phase transition and the nature of CP existing on the QCD phase diagram. We thus emphasize the suitability of the hybrid model as formulated here in providing a realistic EOS for the strongly interacting matter.

  20. Phases and phase transitions in the algebraic microscopic shell model

    NASA Astrophysics Data System (ADS)

    Georgieva, A. I.; Drumev, K. P.

    2016-01-01

    We explore the dynamical symmetries of the shell model number conserving algebra, which define three types of pairing and quadrupole phases, with the aim to obtain the prevailing phase or phase transition for the real nuclear systems in a single shell. This is achieved by establishing a correspondence between each of the pairing bases with the Elliott's SU(3) basis that describes collective rotation of nuclear systems. This allows for a complete classification of the basis states of different number of particles in all the limiting cases. The probability distribution of the SU(3) basis states within theirs corresponding pairing states is also obtained. The relative strengths of dynamically symmetric quadrupole-quadrupole interaction in respect to the isoscalar, isovector and total pairing interactions define a control parameter, which estimates the importance of each term of the Hamiltonian in the correct reproduction of the experimental data for the considered nuclei.

  1. The Pliocene Model Intercomparison Project - Phase 2

    NASA Astrophysics Data System (ADS)

    Haywood, Alan; Dowsett, Harry; Dolan, Aisling; Rowley, David; Abe-Ouchi, Ayako; Otto-Bliesner, Bette; Chandler, Mark; Hunter, Stephen; Lunt, Daniel; Pound, Matthew; Salzmann, Ulrich

    2016-04-01

    The Pliocene Model Intercomparison Project (PlioMIP) is a co-ordinated international climate modelling initiative to study and understand climate and environments of the Late Pliocene, and their potential relevance in the context of future climate change. PlioMIP examines the consistency of model predictions in simulating Pliocene climate, and their ability to reproduce climate signals preserved by geological climate archives. Here we provide a description of the aim and objectives of the next phase of the model intercomparison project (PlioMIP Phase 2), and we present the experimental design and boundary conditions that will be utilised for climate model experiments in Phase 2. Following on from PlioMIP Phase 1, Phase 2 will continue to be a mechanism for sampling structural uncertainty within climate models. However, Phase 1 demonstrated the requirement to better understand boundary condition uncertainties as well as uncertainty in the methodologies used for data-model comparison. Therefore, our strategy for Phase 2 is to utilise state-of-the-art boundary conditions that have emerged over the last 5 years. These include a new palaeogeographic reconstruction, detailing ocean bathymetry and land/ice surface topography. The ice surface topography is built upon the lessons learned from offline ice sheet modelling studies. Land surface cover has been enhanced by recent additions of Pliocene soils and lakes. Atmospheric reconstructions of palaeo-CO2 are emerging on orbital timescales and these are also incorporated into PlioMIP Phase 2. New records of surface and sea surface temperature change are being produced that will be more temporally consistent with the boundary conditions and forcings used within models. Finally we have designed a suite of prioritized experiments that tackle issues surrounding the basic understanding of the Pliocene and its relevance in the context of future climate change in a discrete way.

  2. Modeling phase noise in multifunction subassemblies.

    PubMed

    Driscoll, Michael

    2012-03-01

    Obtaining requisite phase noise performance in hardware containing multifunction circuitry requires accurate modeling of the phase noise characteristics of each signal path component, including both absolute (oscillator) and residual (non-oscillator) circuit contributors. This includes prediction of both static and vibration-induced phase noise. The model (usually in spreadsheet form) is refined as critical components are received and evaluated. Additive (KTBF) phase noise data can be reasonably estimated, based on device drive level and noise figure. However, accurate determination of component near-carrier (multiplicative) and vibration-induced noise usually must be determined via measurement. The model should also include the effects of noise introduced by IC voltage regulators and properly discriminate between common versus independent signal path residual noise contributors. The modeling can be easily implemented using a spreadsheet.

  3. Stir bar sorptive extraction of diclofenac from liquid formulations: a proof of concept study.

    PubMed

    Kole, Prashant Laxman; Millership, Jeff; McElnay, James C

    2011-03-25

    A new stir bar sorptive extraction (SBSE) technique coupled with HPLC-UV method for quantification of diclofenac in pharmaceutical formulations has been developed and validated as a proof of concept study. Commercially available polydimethylsiloxane stir bars (Twister™) were used for method development and SBSE extraction (pH, phase ratio, stirring speed, temperature, ionic strength and time) and liquid desorption (solvents, desorption method, stirring time etc) procedures were optimised. The method was validated as per ICH guidelines and was successfully applied for the estimation of diclofenac from three liquid formulations viz. Voltarol(®) Optha single dose eye drops, Voltarol(®) Ophtha multidose eye drops and Voltarol(®) ampoules. The developed method was found to be linear (r=0.9999) over 100-2000ng/ml concentration range with acceptable accuracy and precision (tested over three QC concentrations). The SBSE extraction recovery of the diclofenac was found to be 70% and the LOD and LOQ of the validated method were found to be 16.06 and 48.68ng/ml, respectively. Furthermore, a forced degradation study of a diclofenac formulation leading to the formation of structurally similar cyclic impurity (indolinone) was carried out. The developed extraction method showed comparable results to that of the reference method, i.e. method was capable of selectively extracting the indolinone and diclofenac from the liquid matrix. Data on inter and intra stir bar accuracy and precision further confirmed robustness of the method, supporting the multiple re-use of the stir bars. Copyright © 2010 Elsevier B.V. All rights reserved.

  4. Quantitative phase-field modeling of two-phase growth

    NASA Astrophysics Data System (ADS)

    Folch, R.; Plapp, M.

    2005-07-01

    A phase-field model that allows for quantitative simulations of low-speed eutectic and peritectic solidification under typical experimental conditions is developed. Its cornerstone is a smooth free-energy functional, specifically designed so that the stable solutions that connect any two phases are completely free of the third phase. For the simplest choice for this functional, the equations of motion for each of the two solid-liquid interfaces can be mapped to the standard phase-field model of single-phase solidification with its quartic double-well potential. By applying the thin-interface asymptotics and by extending the antitrapping current previously developed for this model, all spurious corrections to the dynamics of the solid-liquid interfaces linear in the interface thickness W can be eliminated. This means that, for small enough values of W , simulation results become independent of it. As a consequence, accurate results can be obtained using values of W much larger than the physical interface thickness, which yields a tremendous gain in computational power and makes simulations for realistic experimental parameters feasible. Convergence of the simulation outcome with decreasing W is explicitly demonstrated. Furthermore, the results are compared to a boundary-integral formulation of the corresponding free-boundary problem. Excellent agreement is found, except in the immediate vicinity of bifurcation points, a very sensitive situation where noticeable differences arise. These differences reveal that, in contrast to the standard assumptions of the free-boundary problem, out of equilibrium the diffuse trijunction region of the phase-field model can (i) slightly deviate from Young’s law for the contact angles, and (ii) advance in a direction that forms a finite angle with the solid-solid interface at each instant. While the deviation (i) extrapolates to zero in the limit of vanishing interface thickness, the small angle in (ii) remains roughly constant

  5. Preliminary evaluation of PAH sorptive changes in soil by Soxhlet extraction.

    PubMed

    Hwang, Sangchul; Cutright, Teresa J

    2004-04-01

    This study was conducted to evaluate the influence of sorbent modification by synthetic, chemical/thermal weathering on the sorptive behavior of polycyclic aromatic hydrocarbons (PAHs). A clean sandy-clay-loam soil was subjected to Soxhlet extraction and PAH sorptive phenomena were evaluated based on quantity and quality changes in soil organic matter (SOM) and clay minerals. Critical changes in sorption capacity were found to depend on the initial PAH concentrations. Above 7 mg/l, weathering increased the PAH in comparison to that of unmodified soil, whereas it decreased when applied below this concentration. Similarly, less PAH was desorbed from the altered soil when PAH was applied above 7 mg/l. Therefore, when PAH was applied below 7 mg/l, quantitative reduction of sorbent amount (i.e., SOM and clay minerals) by soil weathering governed PAH sorptive behavior. However, when the PAH was applied above the critical limit, qualitative modifications in the sorbents facilitated an opposite trend. Sorbent swelling, removal of competing compounds, and possible changes in surface characteristics by Soxhlet extraction, together with increased concentration gradient effects were factors that resulted in dissimilar PAH sorptive phenomena, pivoting at the critical concentration.

  6. Sparse spectrum model for a turbulent phase.

    PubMed

    Charnotskii, Mikhail

    2013-03-01

    Monte Carlo (MC) simulation of phase front perturbations by atmospheric turbulence finds numerous applications for design and modeling of the adaptive optics systems, laser beam propagation simulations, and evaluating the performance of the various optical systems operating in the open air environment. Accurate generation of two-dimensional random fields of turbulent phase is complicated by the enormous diversity of scales that can reach five orders of magnitude in each coordinate. In addition there is a need for generation of the long "ribbons" of turbulent phase that are used to represent the time evolution of the wave front. This makes it unfeasible to use the standard discrete Fourier transform-based technique as a basis for the MC simulation algorithm. We propose a new model for turbulent phase: the sparse spectrum (SS) random field. The principal assumption of the SS model is that each realization of the random field has a discrete random spectral support. Statistics of the random amplitudes and wave vectors of the SS model are arranged to provide the required spectral and correlation properties of the random field. The SS-based MC model offers substantial reduction of computer costs for simulation of the wide-band random fields and processes, and is capable of generating long aperiodic phase "ribbons." We report the results of model trials that determine the number of sparse components, and the range of wavenumbers that is necessary to accurately reproduce the random field with a power-law spectrum.

  7. Phase-field model for binary alloys.

    PubMed

    Kim, S G; Kim, W T; Suzuki, T

    1999-12-01

    We present a phase-field model (PFM) for solidification in binary alloys, which is found from the phase-field model for a pure material by direct comparison of the variables for a pure material solidification and alloy solidification. The model appears to be equivalent with the Wheeler-Boettinger-McFadden (WBM) model [A.A. Wheeler, W. J. Boettinger, and G. B. McFadden, Phys. Rev. A 45, 7424 (1992)], but has a different definition of the free energy density for interfacial region. An extra potential originated from the free energy density definition in the WBM model disappears in this model. At a dilute solution limit, the model is reduced to the Tiaden et al. model [Physica D 115, 73 (1998)] for a binary alloy. A relationship between the phase-field mobility and the interface kinetics coefficient is derived at a thin-interface limit condition under an assumption of negligible diffusivity in the solid phase. For a dilute alloy, a steady-state solution of the concentration profile across the diffuse interface is obtained as a function of the interface velocity and the resultant partition coefficient is compared with the previous solute trapping model. For one dimensional steady-state solidification, where the classical sharp-interface model is exactly soluble, we perform numerical simulations of the phase-field model: At low interface velocity, the simulated results from the thin-interface PFM are in excellent agreement with the exact solutions. As the partition coefficient becomes close to unit at high interface velocities, whereas, the sharp-interface PFM yields the correct answer.

  8. Phase-field model for binary alloys

    NASA Astrophysics Data System (ADS)

    Kim, Seong Gyoon; Kim, Won Tae; Suzuki, Toshio

    1999-12-01

    We present a phase-field model (PFM) for solidification in binary alloys, which is found from the phase-field model for a pure material by direct comparison of the variables for a pure material solidification and alloy solidification. The model appears to be equivalent with the Wheeler-Boettinger-McFadden (WBM) model [A.A. Wheeler, W. J. Boettinger, and G. B. McFadden, Phys. Rev. A 45, 7424 (1992)], but has a different definition of the free energy density for interfacial region. An extra potential originated from the free energy density definition in the WBM model disappears in this model. At a dilute solution limit, the model is reduced to the Tiaden et al. model [Physica D 115, 73 (1998)] for a binary alloy. A relationship between the phase-field mobility and the interface kinetics coefficient is derived at a thin-interface limit condition under an assumption of negligible diffusivity in the solid phase. For a dilute alloy, a steady-state solution of the concentration profile across the diffuse interface is obtained as a function of the interface velocity and the resultant partition coefficient is compared with the previous solute trapping model. For one dimensional steady-state solidification, where the classical sharp-interface model is exactly soluble, we perform numerical simulations of the phase-field model: At low interface velocity, the simulated results from the thin-interface PFM are in excellent agreement with the exact solutions. As the partition coefficient becomes close to unit at high interface velocities, whereas, the sharp-interface PFM yields the correct answer.

  9. Preliminary Phase Field Computational Model Development

    SciTech Connect

    Li, Yulan; Hu, Shenyang Y.; Xu, Ke; Suter, Jonathan D.; McCloy, John S.; Johnson, Bradley R.; Ramuhalli, Pradeep

    2014-12-15

    This interim report presents progress towards the development of meso-scale models of magnetic behavior that incorporate microstructural information. Modeling magnetic signatures in irradiated materials with complex microstructures (such as structural steels) is a significant challenge. The complexity is addressed incrementally, using the monocrystalline Fe (i.e., ferrite) film as model systems to develop and validate initial models, followed by polycrystalline Fe films, and by more complicated and representative alloys. In addition, the modeling incrementally addresses inclusion of other major phases (e.g., martensite, austenite), minor magnetic phases (e.g., carbides, FeCr precipitates), and minor nonmagnetic phases (e.g., Cu precipitates, voids). The focus of the magnetic modeling is on phase-field models. The models are based on the numerical solution to the Landau-Lifshitz-Gilbert equation. From the computational standpoint, phase-field modeling allows the simulation of large enough systems that relevant defect structures and their effects on functional properties like magnetism can be simulated. To date, two phase-field models have been generated in support of this work. First, a bulk iron model with periodic boundary conditions was generated as a proof-of-concept to investigate major loop effects of single versus polycrystalline bulk iron and effects of single non-magnetic defects. More recently, to support the experimental program herein using iron thin films, a new model was generated that uses finite boundary conditions representing surfaces and edges. This model has provided key insights into the domain structures observed in magnetic force microscopy (MFM) measurements. Simulation results for single crystal thin-film iron indicate the feasibility of the model for determining magnetic domain wall thickness and mobility in an externally applied field. Because the phase-field model dimensions are limited relative to the size of most specimens used in

  10. Altered phase model for polymer clay nanocomposites.

    PubMed

    Sikdar, Debashis; Pradhan, Shashindra M; Katti, Dinesh R; Katti, Kalpana S; Mohanty, Bedabibhas

    2008-05-20

    This paper describes a multiscale approach used to model polymer clay nanocomposites (PCNs) based on a new altered phase concept. Constant-force steered molecular dynamics (SMD) is used to evaluate nanomechanical properties of the constituents of intercalated clay units in PCNs, which were used in the finite element model. Atomic force microscopy and nanoindentation techniques provided additional input to the finite element method (FEM) model. FEM is used to construct a representative PCN model that simulates the composite response of intercalated clay units and the surrounding polymer matrix. From our simulations we conclude that, in order to accurately predict mechanical response of PCNs, it is necessary to take into account the molecular-level interactions between constituents of PCN, which are responsible for the enhanced nanomechanical properties of PCNs. This conclusion is supported by our previous finding that there is a change in crystallinity of polymeric phase due to the influence of intercalated clay units. The extent of altered polymeric phase is obtained from observations of a zone of the altered polymeric phase surrounding intercalated clay units in the "phase image" of PCN surface, obtained using an atomic force microscope (AFM). An accurate FEM model of PCN is constructed that incorporates the zone of the altered polymer. This model is used to estimate elastic modulus of the altered polymer. The estimated elastic modulus for the altered polymer is 4 to 5 times greater than that of pure polymer. This study indicates that it is necessary to take into account molecular interactions between constituents in nanocomposites due to the presence of altered phases, and furthermore provides us with a new direction for the modeling and design of nanocomposites.

  11. Phase-field model of oxidation: Equilibrium

    NASA Astrophysics Data System (ADS)

    Sherman, Q. C.; Voorhees, P. W.

    2017-03-01

    A phase-field model of an oxide relevant to corrosion resistant alloys for film thicknesses below the Debye length LD, where charge neutrality in the oxide does not occur, is formulated. The phase-field model is validated in the Wagner limit using a sharp interface Gouy-Chapman model for the electrostatic double layer. The phase-field simulations show that equilibrium oxide films below the Wagner limit are charged throughout due to their inability to electrostatically screen charge over the length of the film, L . The character of the defect and charge distribution profiles in the oxide vary depending on whether reduced oxygen adatoms are present on the gas-oxide interface. The Fermi level in the oxide increases for thinner films, approaching the Fermi level of the metal in the limit L /LD→0 , which increases the driving force for adsorbed oxygen reduction at the gas-oxide interface.

  12. Phase Diagram of the Frustrated Hubbard Model

    NASA Astrophysics Data System (ADS)

    Zitzler, R.; Tong, N.-H.; Pruschke, Th.; Bulla, R.

    2004-07-01

    The Mott-Hubbard metal-insulator transition in the paramagnetic phase of the one-band Hubbard model has long been used to describe similar features in real materials like V2O3. In this Letter we investigate the antiferromagnetic phase of this model with frustration. At T=0 we find a first-order transition from a paramagnetic metal to an antiferromagnetic insulator. We show that even in the presence of strong magnetic frustration, the paramagnetic metal-insulator transition is hidden inside an extended antiferromagnetic region. This raises the question of whether the one-band Hubbard model with frustration is sufficient to describe the phase diagram of V2O3 or similar transition metal oxides even qualitatively.

  13. New monolithic stir-cake-sorptive extraction for the determination of polar phenols by HPLC.

    PubMed

    Huang, Xiaojia; Wang, Yulei; Yuan, Dongxing; Li, Xiaojing; Nong, Shuyu

    2013-03-01

    A novel porous monolith has been prepared and used as a sorbent in stir-cake-sorptive extraction (SCSE). The monolithic material was prepared by in-situ copolymerization of allyl thiourea (AT) and divinylbenzene (DB) in the presence of dimethylformamide as a porogen solvent. To optimize the polymerization conditions, different monoliths with different ratios of functional monomer to porogenic solvent were prepared, and their extraction efficiency was investigated in detail. The monolith was characterized by elemental analysis, scanning electron microscopy, mercury intrusion porosimetry, and infrared spectroscopy. Analysis of polar phenols in environmental water samples by a combination of ATDB-SCSE and HPLC with diode-array detection was selected as a model for the practical application of the new sorbent. Several extraction conditions, including extraction and desorption time, pH, and ionic strength of the sample matrix were optimized. The results showed that the new monolith had high affinity for polar phenols and could be used to extract them effectively. Under the optimum conditions, low detection (S/N = 3) and quantification (S/N = 10) limits were achieved for the phenols, within the ranges 0.18-0.90 and 0.59-2.97 μg L(-1), respectively. The linearity of the method was good, and the method enabled simple, practical, and low-cost extraction of these analytes. The distribution coefficients between ATDB and water (K(ATDB/W)) were calculated for the phenolic compounds and compared with K(O/W). Finally, the proposed method was successfully applied to the determination of the compounds in three environmental water samples, with acceptable recovery and satisfactory repeatability.

  14. Phase Transitions in Model Active Systems

    NASA Astrophysics Data System (ADS)

    Redner, Gabriel S.

    The amazing collective behaviors of active systems such as bird flocks, schools of fish, and colonies of microorganisms have long amazed scientists and laypeople alike. Understanding the physics of such systems is challenging due to their far-from-equilibrium dynamics, as well as the extreme diversity in their ingredients, relevant time- and length-scales, and emergent phenomenology. To make progress, one can categorize active systems by the symmetries of their constituent particles, as well as how activity is expressed. In this work, we examine two categories of active systems, and explore their phase behavior in detail. First, we study systems of self-propelled spherical particles moving in two dimensions. Despite the absence of an aligning interaction, this system displays complex emergent dynamics, including phase separation into a dense active solid and dilute gas. Using simulations and analytic modeling, we quantify the phase diagram and separation kinetics. We show that this nonequilibrium phase transition is analogous to an equilibrium vapor-liquid system, with binodal and spinodal curves and a critical point. We also characterize the dense active solid phase, a unique material which exhibits the structural signatures of a crystalline solid near the crystal-hexatic transition point, as well as anomalous dynamics including superdiffusive motion on intermediate timescales. We also explore the role of interparticle attraction in this system. We demonstrate that attraction drastically changes the phase diagram, which contains two distinct phase-separated regions and is reentrant as a function of propulsion speed. We interpret this complex situation with a simple kinetic model, which builds from the observed microdynamics of individual particles to a full description of the macroscopic phase behavior. We also study active nematics, liquid crystals driven out of equilibrium by energy-dissipating active stresses. The equilibrium nematic state is unstable in these

  15. Langley's CSI evolutionary model: Phase 2

    NASA Technical Reports Server (NTRS)

    Horta, Lucas G.; Reaves, Mercedes C.; Elliott, Kenny B.; Belvin, W. Keith; Teter, John E.

    1995-01-01

    Phase 2 testbed is part of a sequence of laboratory models, developed at NASA Langley Research Center, to enhance our understanding on how to model, control, and design structures for space applications. A key problem with structures that must perform in space is the appearance of unwanted vibrations during operations. Instruments, design independently by different scientists, must share the same vehicle causing them to interact with each other. Once in space, these problems are difficult to correct and therefore, prediction via analysis design, and experiments is very important. Phase 2 laboratory model and its predecessors are designed to fill a gap between theory and practice and to aid in understanding important aspects in modeling, sensor and actuator technology, ground testing techniques, and control design issues. This document provides detailed information on the truss structure and its main components, control computer architecture, and structural models generated along with corresponding experimental results.

  16. Inhomogeneous random phase approximation: A solvable model

    SciTech Connect

    Lemm, J.C.

    1995-11-15

    A recently developed method to include particle-hole correlations into the time-independent mean field theory for scattering (TIMF) by an inhomogeneous random phase approximation (IRPA) is applied to a numerically solvable model. Having adapted the procedure according to numerical requirements, IRPA calculations turn out to be tractable. The obtained results improve TIMF results. 8 refs., 28 figs., 3 tabs.

  17. Phase transitions in Thirring’s model

    NASA Astrophysics Data System (ADS)

    Campa, Alessandro; Casetti, Lapo; Latella, Ivan; Pérez-Madrid, Agustín; Ruffo, Stefano

    2016-07-01

    In his pioneering work on negative specific heat, Walter Thirring introduced a model that is solvable in the microcanonical ensemble. Here, we give a complete description of the phase-diagram of this model in both the microcanonical and the canonical ensemble, highlighting the main features of ensemble inequivalence. In both ensembles, we find a line of first-order phase transitions which ends in a critical point. However, neither the line nor the point have the same location in the phase-diagram of the two ensembles. We also show that the microcanonical and canonical critical points can be analytically related to each other using a Landau expansion of entropy and free energy, respectively, in analogy with what has been done in (Cohen and Mukamel 2012 J. Stat. Mech. P12017). Examples of systems with certain symmetries restricting the Landau expansion have been considered in this reference, while no such restrictions are present in Thirring’s model. This leads to a phase diagram that can be seen as a prototype for what happens in systems of particles with kinematic degrees of freedom dominated by long-range interactions.

  18. Optical and sorptive properties of cellulose fiber by infrared spectroscopy methods

    NASA Astrophysics Data System (ADS)

    Vaicikauskas, Viktoras V.; Svedas, Vitas; Januskevicius, Regimantas

    1997-02-01

    Optical and sorptive properties of cellulose have been investigated by three methods covering the wide 7000 - 80 cm-1 spectral range. Attenuated total reflection spectra showed shift of sorbed water bands to shorter wavelengths under paper moisture increase. Surface electromagnetic waves (SEW) propagation at metal - Ge (film) - paper system were investigated firstly in far infrared region. Four slopes in the SEW intensity dependence versus time under paper drying were observed. Near infrared diffuse transmittance revealed a band of bonded to cellulose water at 1.53 micrometers which shows 0.08 micrometer red shift compared to 1.45 micrometer band of free water. Damping constants of cellulose sheets of various thickness were determined in the 140 - 85 cm-1 range by the surface electromagnetic wave method. Sorptive properties of cellulose are compared to those of other sorbers made of divided silica.

  19. Permeable sorptive walls for treatment of hydrophobic organic contaminant plumes in groundwater

    SciTech Connect

    Grathwohl, P.; Peschik, G.

    1997-12-31

    Highly hydrophobic contaminants are easily adsorbed from aqueous solutions. Since for many of these compounds sorption increases with increasing organic carbon content natural materials such as bituminous shales and coals may be used in permeable sorptive walls. This, however, only applies if sorption is at equilibrium, which may not always be the case in groundwater treatment using a funnel-and-gate system. In contrast to the natural solids, granular activated carbons (GACs) have very high sorption capacities and reasonably fast sorption kinetics. The laboratory results show that application of GACs (e.g. F100) is economically feasible for in situ removal of polycyclic aromatic hydrocarbons (PAH) from groundwater at a former manufactured gas plant site (MGP). For less sorbing compounds (such as benzene, toluene, xylenes) a combination of adsorption and biodegradation is necessary (i.e. sorptive + reactive treatment).

  20. Linkage of PRA models. Phase 1, Results

    SciTech Connect

    Smith, C.L.; Knudsen, J.K.; Kelly, D.L.

    1995-12-01

    The goal of the Phase I work of the ``Linkage of PRA Models`` project was to postulate methods of providing guidance for US Nuclear Regulator Commission (NRC) personnel on the selection and usage of probabilistic risk assessment (PRA) models that are best suited to the analysis they are performing. In particular, methods and associated features are provided for (a) the selection of an appropriate PRA model for a particular analysis, (b) complementary evaluation tools for the analysis, and (c) a PRA model cross-referencing method. As part of this work, three areas adjoining ``linking`` analyses to PRA models were investigated: (a) the PRA models that are currently available, (b) the various types of analyses that are performed within the NRC, and (c) the difficulty in trying to provide a ``generic`` classification scheme to groups plants based upon a particular plant attribute.

  1. Phase Transitions in Models of Bird Flocking

    NASA Astrophysics Data System (ADS)

    Christodoulidi, H.; van der Weele, K.; Antonopoulos, Ch. G.; Bountis, T.

    2014-12-01

    The aim of the present paper is to elucidate the transition from collective to random behavior exhibited by various mathematical models of bird flocking. In particular, we compare Vicsek's model [Vicsek et al., Phys. Rev. Lett. 75, 1226-1229 (1995)] with one based on topological considerations. The latter model is found to exhibit a first order phase transition from flocking to decoherence, as the "noise parameter" of the problem is increased, whereas Vicsek's model gives a second order transition. Refining the topological model in such a way that birds are influenced mostly by the birds in front of them, less by the ones at their sides and not at all by those behind them (because they do not see them), we find a behavior that lies in between the two models. Finally, we propose a novel mechanism for preserving the flock's cohesion, without imposing artificial boundary conditions or attractive forces.

  2. Weathering products of basic rocks as sorptive materials of natural radionuclides

    SciTech Connect

    Omelianenko, B.I.; Niconov, B.S.; Ryzhov, B.I.; Shikina, N.D.

    1994-06-01

    The principal requirements for employing natural minerals as buffer and backfill material in high-level waste (HLW) repositories are high sorptive properties, low water permeability, relatively high thermal conductivity, and thermostability. The major task of the buffer is to prevent the penetration of radionuclides into groundwater. The authors of this report examined weathered basic rocks from three regions of Russia in consideration as a suitable radioactive waste barrier.

  3. Theory and modelling of nanocarbon phase stability.

    SciTech Connect

    Barnard, A. S.

    2006-01-01

    The transformation of nanodiamonds into carbon-onions (and vice versa) has been observed experimentally and has been modeled computationally at various levels of sophistication. Also, several analytical theories have been derived to describe the size, temperature and pressure dependence of this phase transition. However, in most cases a pure carbon-onion or nanodiamond is not the final product. More often than not an intermediary is formed, known as a bucky-diamond, with a diamond-like core encased in an onion-like shell. This has prompted a number of studies investigating the relative stability of nanodiamonds, bucky-diamonds, carbon-onions and fullerenes, in various size regimes. Presented here is a review outlining results of numerous theoretical studies examining the phase diagrams and phase stability of carbon nanoparticles, to clarify the complicated relationship between fullerenic and diamond structures at the nanoscale.

  4. Experimental approach to assess sorptive loss properties of volatile organic compounds in the sampling bag system.

    PubMed

    Kim, Yong-Hyun; Kim, Ki-Hyun

    2012-11-01

    In this study, the sorptive loss patterns for volatile organic compounds were evaluated by gaseous standards containing 13 compounds (benzene, toluene, styrene, p-xylene, methyl ethyl ketone, methyl isobutyl ketone, isobutyl alcohol, butyl acetate, acetaldehyde, propionaldehyde, butyraldehyde, isovaleraldehyde, and valeraldehyde). The gaseous standards, prepared initially at two contrasting concentration levels (40 and 4000 ppb) in a polyester aluminum bag, were measured after two consecutive transfers into empty bags. It indicates that the percent loss patterns, if assessed for all 13 target compounds, are affected most sensitively by the initial concentration levels of samples to yield 2.62 ± 2.22% (at 40 ppb) and 9.57 ± 6.74% (at 4000 ppb). Moreover, the sorptive loss patterns at high concentration samples (4000 ppb) tend to increase in relation with increasing molecular weight of target compounds, although such pattern disappears in low concentration samples (40 ppb). The observed loss patterns, if evaluated in relation to some key parameters like concentration or compound type, suggest the possibility that the sorptive loss of target compounds in storage media can occur in a predictable manner. © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  5. Application of heuristic optimization techniques and algorithm tuning to multilayered sorptive barrier design.

    PubMed

    Matott, L Shawn; Bartelt-Hunt, Shannon L; Rabideau, Alan J; Fowler, K R

    2006-10-15

    Although heuristic optimization techniques are increasingly applied in environmental engineering applications, algorithm selection and configuration are often approached in an ad hoc fashion. In this study, the design of a multilayer sorptive barrier system served as a benchmark problem for evaluating several algorithm-tuning procedures, as applied to three global optimization techniques (genetic algorithms, simulated annealing, and particle swarm optimization). Each design problem was configured as a combinatorial optimization in which sorptive materials were selected for inclusion in a landfill liner to minimize the transport of three common organic contaminants. Relative to multilayer sorptive barrier design, study results indicate (i) the binary-coded genetic algorithm is highly efficient and requires minimal tuning, (ii) constraint violations must be carefully integrated to avoid poor algorithm convergence, and (iii) search algorithm performance is strongly influenced by the physical-chemical properties of the organic contaminants of concern. More generally, the results suggest that formal algorithm tuning, which has not been widely applied to environmental engineering optimization, can significantly improve algorithm performance and provide insight into the physical processes that control environmental systems.

  6. CFD Modeling of Mixed-Phase Icing

    NASA Astrophysics Data System (ADS)

    Zhang, Lifen; Liu, Zhenxia; Zhang, Fei

    2016-12-01

    Ice crystal ingestion at high altitude has been reported to be a threat for safe operation of aero-engine in recently. Ice crystals do not accrete on external surface because of cold environment. But when they enter the core flow of aero-engine, ice crystals melt partially into droplets due to higher temperature. Air-droplets-ice crystal is the mixed-phase, which will give rise to ice accretion on static and rotating components in compressor. Subsequently, compressor surge and engine shutdowns may occur. To provide a numerical tool to analyze this in detail, a numerical method was developed in this study. The mixed phase flow was solved using Eulerian-Lagrangian method. The dispersed phase was represented by one-way coupling. A thermodynamic model that considers mass and energy balance with ice crystals and droplets was presented as well. The icing code was implemented by the user-defined function of Fluent. The method of ice accretion under mixed-phase conditions was validated by comparing the results simulated on a cylinder with experimental data derived from literature. The predicted ice shape and mass agree with these data, thereby confirming the validity of the numerical method developed in this research for mixed-phase conditions.

  7. The Pliocene Model Intercomparison Project - Phase 2

    NASA Astrophysics Data System (ADS)

    Haywood, Alan; Dowsett, Harry; Dolan, Aisling; Rowley, David; Abe-Ouchi, Ayako; Otto-Bliesner, Bette; Chandler, Mark; Lunt, Daniel; Salzmann, Ulrich

    2015-04-01

    The Pliocene Model Intercomparison Project (PlioMIP) is a coordinated international climate modelling initiative designed to understand climate and environments of the Late Pliocene, and their potential relevance in the context of future climate change. PlioMIP operates under the umbrella of the Palaeoclimate Modelling Intercomparison Project (PMIP), which examines multiple intervals in Earth history, the consistency of model predictions in simulating these intervals and their ability to reproduce climate signals preserved in geological climate archives. PlioMIP was initiated in 2008 and is closely aligned with the U.S. Geological Survey project known as PRISM (Pliocene Research Interpretation and Synoptic Mapping). PRISM has spent more than 25 years reconstructing and understanding mid-Pliocene climate (~3.3 to 3 million years ago), as well producing boundary condition data sets suitable for use with numerical climate models. The first phase of the PlioMIP (PlioMIP1: 2008-2014) resulted in the most complete analysis to date of the Pliocene climate. This included examination of large-scale features of global climate, detailed analyses of Pliocene ocean circulation and monsoon behaviour, and the ability of models to reproduce regional climate patterns reconstructed from both marine and terrestrial archives. The lessons learned from PlioMIP1 facilitated a revision of data and modelling approaches towards the understanding of the mid Pliocene. PlioMIP2 has now been launched, and includes significant improvements to many of the Pliocene palaeogeograhic boundary conditions used for driving climate models (new land/sea mask, topography, bathymetry and ice sheet reconstructions). Within Phase 2 modelling groups have the option of using dynamic global vegetation models to predict (rather than prescribe) land cover, and a broader portfolio of model experiments has been proposed to support efforts to better understand the Pliocene, as well as to use the Pliocene as a means

  8. SEISMIC MODELING ENGINES PHASE 1 FINAL REPORT

    SciTech Connect

    BRUCE P. MARION

    2006-02-09

    Seismic modeling is a core component of petroleum exploration and production today. Potential applications include modeling the influence of dip on anisotropic migration; source/receiver placement in deviated-well three-dimensional surveys for vertical seismic profiling (VSP); and the generation of realistic data sets for testing contractor-supplied migration algorithms or for interpreting AVO (amplitude variation with offset) responses. This project was designed to extend the use of a finite-difference modeling package, developed at Lawrence Berkeley Laboratories, to the advanced applications needed by industry. The approach included a realistic, easy-to-use 2-D modeling package for the desktop of the practicing geophysicist. The feasibility of providing a wide-ranging set of seismic modeling engines was fully demonstrated in Phase I. The technical focus was on adding variable gridding in both the horizontal and vertical directions, incorporating attenuation, improving absorbing boundary conditions and adding the optional coefficient finite difference methods.

  9. Phase Fluctuations in the ABC Model

    NASA Astrophysics Data System (ADS)

    Bodineau, T.; Derrida, B.

    2011-11-01

    We analyze the fluctuations of the steady state profiles in the modulated phase of the ABC model. For a system of L sites, the steady state profiles move on a microscopic time scale of order L 3. The variance of their displacement is computed in terms of the macroscopic steady state profiles by using fluctuating hydrodynamics and large deviations. Our analytical prediction for this variance is confirmed by the results of numerical simulations.

  10. Phase transition in the ABC model

    NASA Astrophysics Data System (ADS)

    Clincy, M.; Derrida, B.; Evans, M. R.

    2003-06-01

    Recent studies have shown that one-dimensional driven systems can exhibit phase separation even if the dynamics is governed by local rules. The ABC model, which comprises three particle species that diffuse asymmetrically around a ring, shows anomalous coarsening into a phase separated steady state. In the limiting case in which the dynamics is symmetric and the parameter q describing the asymmetry tends to one, no phase separation occurs and the steady state of the system is disordered. In the present work, we consider the weak asymmetry regime q=exp(-β/N), where N is the system size, and study how the disordered state is approached. In the case of equal densities, we find that the system exhibits a second-order phase transition at some nonzero βc. The value of βc=2π(3) and the optimal profiles can be obtained by writing the exact large deviation functional. For nonequal densities, we write down mean-field equations and analyze some of their predictions.

  11. Phase transition in the ABC model.

    PubMed

    Clincy, M; Derrida, B; Evans, M R

    2003-06-01

    Recent studies have shown that one-dimensional driven systems can exhibit phase separation even if the dynamics is governed by local rules. The ABC model, which comprises three particle species that diffuse asymmetrically around a ring, shows anomalous coarsening into a phase separated steady state. In the limiting case in which the dynamics is symmetric and the parameter q describing the asymmetry tends to one, no phase separation occurs and the steady state of the system is disordered. In the present work, we consider the weak asymmetry regime q=exp(-beta/N), where N is the system size, and study how the disordered state is approached. In the case of equal densities, we find that the system exhibits a second-order phase transition at some nonzero beta(c). The value of beta(c)=2pi square root 3 and the optimal profiles can be obtained by writing the exact large deviation functional. For nonequal densities, we write down mean-field equations and analyze some of their predictions.

  12. Sorptive physiologically based extraction of contaminated solid matrices: incorporating silicone rod as absorption sink for hydrophobic organic contaminants.

    PubMed

    Gouliarmou, Varvara; Collins, Chris D; Christiansen, Ellen; Mayer, Philipp

    2013-01-15

    The oral bioaccessibility of soil contaminants is increasingly assessed with physiologically based extraction tests (PBETs): the contaminant fraction that is desorbed into simulated digestive fluids is measured and classified as bioaccessible. However, this approach can lead to underestimations if the capacity of the fluids is insufficient to provide infinite sink conditions. Desorption will then progressively decrease and finally stop when equilibrium between soil and medium is reached. To circumvent this artifact, we incorporated a silicone rod as an absorption sink into the PBET to continuously absorb mobilized contaminants and maintain the desorption gradient. Polycyclic aromatic hydrocarbons served as model contaminants and the colon extended PBET as the extraction model. The inclusion of the silicone rod sink (1) increased the extraction capacity of the test by orders of magnitude, (2) ensured near infinite sink conditions, and (3) allowed for simple back-extraction of PAHs for their quantification by GC-MS. The silicone rod provided fast enrichment when applied to the stomach and small intestine compartment, but was somewhat slower in the richer colon compartment. Finally, the sorptive-PBET was applied to wood soot and a kindergarten soil. The present article provides the basis for how an absorption sink can be integrated into PBET models.

  13. Discrete element weld model, phase 2

    NASA Technical Reports Server (NTRS)

    Prakash, C.; Samonds, M.; Singhal, A. K.

    1987-01-01

    A numerical method was developed for analyzing the tungsten inert gas (TIG) welding process. The phenomena being modeled include melting under the arc and the flow in the melt under the action of buoyancy, surface tension, and electromagnetic forces. The latter entails the calculation of the electric potential and the computation of electric current and magnetic field therefrom. Melting may occur at a single temperature or over a temperature range, and the electrical and thermal conductivities can be a function of temperature. Results of sample calculations are presented and discussed at length. A major research contribution has been the development of numerical methodology for the calculation of phase change problems in a fixed grid framework. The model has been implemented on CHAM's general purpose computer code PHOENICS. The inputs to the computer model include: geometric parameters, material properties, and weld process parameters.

  14. SSME structural dynamic model development, phase 2

    NASA Technical Reports Server (NTRS)

    Foley, M. J.; Wilson, V. L.

    1985-01-01

    A set of test correlated mathematical models of the SSME High Pressure Oxygen Turbopump (HPOTP) housing and rotor assembly was produced. New analysis methods within the EISI/EAL and SPAR systems were investigated and runstreams for future use were developed. The LOX pump models have undergone extensive modification since the first phase of this effort was completed. The rotor assembly from the original model was abandoned and a new, more detailed model constructed. A description of the new rotor math model is presented. Also, the pump housing model was continually modified as additional test data have become available. This model is documented along with measured test results. Many of the more advanced features of the EAL/SPAR finite element analysis system were exercised. These included the cyclic symmetry option, the macro-element procedures, and the fluid analysis capability. In addition, a new tool was developed that allows an automated analysis of a disjoint structure in terms of its component modes. A complete description of the implementation of the Craig-Bampton method is given along with two worked examples.

  15. Phase-field modeling of hydraulic fracture

    NASA Astrophysics Data System (ADS)

    Wilson, Zachary A.; Landis, Chad M.

    2016-11-01

    In this work a theoretical framework implementing the phase-field approach to fracture is used to couple the physics of flow through porous media and cracks with the mechanics of fracture. The main modeling challenge addressed in this work, which is a challenge for all diffuse crack representations, is on how to allow for the flow of fluid and the action of fluid pressure on the aggregate within the diffuse damage zone of the cracks. The theory is constructed by presenting the general physical balance laws and conducting a consistent thermodynamic analysis to constrain the constitutive relationships. Constitutive equations that reproduce the desired responses at the various limits of the phase-field parameter are proposed in order to capture Darcy-type flow in the intact porous medium and Stokes-type flow within open cracks. A finite element formulation for the solution of the governing model equations is presented and discussed. Finally, the theoretical and numerical model is shown to compare favorably to several important analytical solutions. More complex and interesting calculations are also presented to illustrate some of the advantageous features of the approach.

  16. Modeling the distinct phases of skill acquisition.

    PubMed

    Tenison, Caitlin; Anderson, John R

    2016-05-01

    A focus of early mathematics education is to build fluency through practice. Several models of skill acquisition have sought to explain the increase in fluency because of practice by modeling both the learning mechanisms driving this speedup and the changes in cognitive processes involved in executing the skill (such as transitioning from calculation to retrieval). In the current study, we use hidden Markov modeling to identify transitions in the learning process. This method accounts for the gradual speedup in problem solving and also uncovers abrupt changes in reaction time, which reflect changes in the cognitive processes that participants are using to solve math problems. We find that as participants practice solving math problems they transition through 3 distinct learning states. Each learning state shows some speedup with practice, but the major speedups are produced by transitions between learning states. In examining and comparing the behavioral and neurological profiles of each of these states, we find parallels with the 3 phases of skill acquisition proposed by Fitts and Posner (1967): a cognitive, an associative, and an autonomous phase. (PsycINFO Database Record (c) 2016 APA, all rights reserved).

  17. Space market model development project, phase 3

    NASA Technical Reports Server (NTRS)

    Bishop, Peter C.; Hamel, Gary P.

    1989-01-01

    The results of a research project investigating information needs for space commercialization is described. The Space Market Model Development Project (SMMDP) was designed to help NASA identify the information needs of the business community and to explore means to meet those needs. The activity of the SMMDP is reviewed and a report of its operation via three sections is presented. The first part contains a brief historical review of the project since inception. The next part reports results of Phase 3, the most recent stage of activity. Finally, overall conclusions and observations based on the SMMDP research results are presented.

  18. Molecular Modeling of Solid Fluid Phase Behavior

    SciTech Connect

    Peter A. Monson

    2007-12-20

    This report gives a summary of the achievements under DOE contract No. DOE/ER/14150 during the period September 1, 1990 to December 31, 2007. This project was concerned with the molecular modeling of solid-fluid equilibrium. The focus was on understanding how solid-fluid and solid-solid phase behavior are related to molecular structure, and the research program made a seminal contribution in this area. The project led to 34 journal articles, including a comprehensive review article published in Advances in Chemical Physics. The DOE funding supported the work of 5 Ph.D. students, 2 M.S. students and 5 postdoctoral researchers.

  19. Phase vortices of the quenched Haldane model

    NASA Astrophysics Data System (ADS)

    Yu, Jinlong

    2017-08-01

    Using the recently developed Bloch-state tomography technique, the quasimomentum k -dependent Bloch states [sin("close=")θk/2 )">θk/2 ,-cosmodel with two sublattices can be mapped out. We show that if we prepare the initial Bloch state as the lower-band eigenstate of a topologically trivial Haldane Hamiltonian Hi and then quench the Haldane Hamiltonian to Hf, the time-dependent azimuthal phase ϕk(t ) supports two types of vortices. The first type of vortices is static, with the corresponding Bloch vectors pointing to the north pole (θk=0 ). The second type of vortices is dynamical, with the corresponding Bloch vectors pointing to the south pole (θk=π ). In the (kx,ky,t ) space, the linking number between the trajectories of these two types of vortices exactly equals the Chern number of the lower band of Hf, which provides an alternative method to directly map out the topological phase boundaries of the Haldane model.

  20. Evaluation of low-cost disposable polymeric materials for sorptive extraction of organic pollutants in water samples.

    PubMed

    Prieto, Ailette; Rodil, Rosario; Quintana, José Benito; Rodríguez, Isaac; Cela, Rafael; Möder, Monika

    2012-02-24

    The capabilities of four commercially available and low cost polymeric materials for the extraction of polar and non-polar contaminants (logK(ow)=-0.07-6.88, from caffeine to octocrylene, respectively) from water samples was compared. Tested sorbents were polyethersulphone, polypropylene and Kevlar, compared to polydimethylsiloxane as reference material. Parameters that affect the extraction process such as pH and ionic strength of the sample, extraction time and desorption conditions were thoroughly investigated. A set of experimental partition coefficients (K(pw)), at two different experimental conditions, was estimated for the best suited materials and compared with the theoretical octanol-water (K(ow)) partition coefficients of the analytes. Polyethersulphone displayed the largest extraction yields for both polar and non-polar analytes, with higher K(pw) and lower matrix effects than polydimethylsiloxane and polypropylene. Thus, a sorptive microextraction method, followed by large volume injection (LVI) gas chromatography-tandem mass spectrometry (GC-MS/MS), was proposed using the former sorbent (2 mg) for the simultaneous determination of model compounds in water samples. Good linearity (>0.99) was obtained for most of the analytes, except in the case of 4-nonylphenol (0.9466). Precision (n=4) at 50 and 500 ng L(-1) levels was in the 2-24% and limits of detection (LODs) were in the 0.6-25 ng L(-1) range for all the analytes studied.

  1. Microextraction of non-steroidal anti-inflammatory drugs from waste water samples by rotating-disk sorptive extraction.

    PubMed

    Manzo, Valentina; Honda, Luis; Navarro, Orielle; Ascar, Loreto; Richter, Pablo

    2014-10-01

    In this study, six non-steroidal anti-inflammatory drugs (NSAIDs) were extracted from water samples using the rotating-disk sorptive extraction (RDSE) technique. The extraction disk device contains a central cavity that allows for the incorporation of a powdered sorbent phase (Oasis™ HLB). The analytes were extracted from water and pre-concentrated on the sorbent to reach the extraction equilibrium, and then they were desorbed with solvent, derivatized and determined by gas chromatography-mass spectrometry (GC-MS). The variables for the extraction were studied using high performance liquid chromatography with a diode array detector (HPLC-DAD) to avoid the derivatization step, and the optimum values were as follows: 60 mg of Oasis™ HLB, a rotation velocity of 3,000 rpm, a pH of 2, a sample volume of 50 mL, and an extraction time of approximately 90-100 min. The recoveries ranged from 71 to 104%, with relative standard deviations (RSD) between 2 and 8%. The detection limits ranged from 0.001 to 0.033 µg L(-1). The described method was applied to the analysis of influents and effluents from wastewater treatment plants (WWTP) in Santiago, Chile. The concentrations of the detected drugs ranged from 1.5 to 13.4 µg L(-1) and from 1.0 to 3.2 µg L(-1) in the influents and effluents, respectively. The samples were extracted by solid phase extraction (SPE). No significant differences were observed in the determined concentrations for most of the NSAIDs, indicating that RDSE is an alternative method for the preparation of water samples. Copyright © 2014 Elsevier B.V. All rights reserved.

  2. Effect of selective sorptive agents on leachability of {sup 137}Cs and {sup 90}Sr

    SciTech Connect

    Spence, R.D.

    1998-06-01

    Decades ago it was established that illite effectively improves {sup 137}Cs leach resistance. Subsequently, illite has become a standard ingredient used at Oak Ridge National Laboratory in grouts developed to stabilize {sup 137}Cs. Adding illite improves {sup 137}Cs leach resistance by three orders of magnitude, and increasing the illite concentration can add another order of magnitude improvement. Adding crystalline silicotitanate, a selective sorptive agent developed more recently for {sup 137}Cs, not only improves {sup 137}Cs leach resistance by an order-of-magnitude over that obtained using illite but also improves {sup 85}Sr leach resistance by two orders of magnitude.

  3. A comparison of sorptive extraction techniques coupled to a new quantitative, sensitive, high throughput GC-MS/MS method for methoxypyrazine analysis in wine.

    PubMed

    Hjelmeland, Anna K; Wylie, Philip L; Ebeler, Susan E

    2016-02-01

    Methoxypyrazines are volatile compounds found in plants, microbes, and insects that have potent vegetal and earthy aromas. With sensory detection thresholds in the low ng L(-1) range, modest concentrations of these compounds can profoundly impact the aroma quality of foods and beverages, and high levels can lead to consumer rejection. The wine industry routinely analyzes the most prevalent methoxypyrazine, 2-isobutyl-3-methoxypyrazine (IBMP), to aid in harvest decisions, since concentrations decrease during berry ripening. In addition to IBMP, three other methoxypyrazines IPMP (2-isopropyl-3-methoxypyrazine), SBMP (2-sec-butyl-3-methoxypyrazine), and EMP (2-ethyl-3-methoxypyrazine) have been identified in grapes and/or wine and can impact aroma quality. Despite their routine analysis in the wine industry (mostly IBMP), accurate methoxypyrazine quantitation is hindered by two major challenges: sensitivity and resolution. With extremely low sensory detection thresholds (~8-15 ng L(-1) in wine for IBMP), highly sensitive analytical methods to quantify methoxypyrazines at trace levels are necessary. Here we were able to achieve resolution of IBMP as well as IPMP, EMP, and SBMP from co-eluting compounds using one-dimensional chromatography coupled to positive chemical ionization tandem mass spectrometry. Three extraction techniques HS-SPME (headspace-solid phase microextraction), SBSE (stirbar sorptive extraction), and HSSE (headspace sorptive extraction) were validated and compared. A 30 min extraction time was used for HS-SPME and SBSE extraction techniques, while 120 min was necessary to achieve sufficient sensitivity for HSSE extractions. All extraction methods have limits of quantitation (LOQ) at or below 1 ng L(-1) for all four methoxypyrazines analyzed, i.e., LOQ's at or below reported sensory detection limits in wine. The method is high throughput, with resolution of all compounds possible with a relatively rapid 27 min GC oven program.

  4. Continuum modeling of two-phase flows

    SciTech Connect

    Bataille, J.; Kestin, J.

    1981-12-01

    Continuum modeling of two-phase flows can essentially be achieved in two ways. The first approach, the so-called continuum theory of mixtures, ignores the details of the flow occurring on the microscopic level, while the second one is the result of some averaging procedure. Although they both lead, as expected, to the same set of basic equations, they differ strongly in their spirit when closure equations have to be found. In the present report, we have attempted to give a brief critical review of both approaches, to compare them and to discuss some of the major difficulties which arise. It is shown that the application of the continuum theory of mixtures is, in most cases, questionable and that the only appropriate way of finding closure equations, besides correlating experimental results, consists in a useful investigation of the microscopic flow pattern associated with an adequate averaging technique.

  5. Model-based phase-shifting interferometer

    NASA Astrophysics Data System (ADS)

    Liu, Dong; Zhang, Lei; Shi, Tu; Yang, Yongying; Chong, Shiyao; Miao, Liang; Huang, Wei; Shen, Yibing; Bai, Jian

    2015-10-01

    A model-based phase-shifting interferometer (MPI) is developed, in which a novel calculation technique is proposed instead of the traditional complicated system structure, to achieve versatile, high precision and quantitative surface tests. In the MPI, the partial null lens (PNL) is employed to implement the non-null test. With some alternative PNLs, similar as the transmission spheres in ZYGO interferometers, the MPI provides a flexible test for general spherical and aspherical surfaces. Based on modern computer modeling technique, a reverse iterative optimizing construction (ROR) method is employed for the retrace error correction of non-null test, as well as figure error reconstruction. A self-compiled ray-tracing program is set up for the accurate system modeling and reverse ray tracing. The surface figure error then can be easily extracted from the wavefront data in forms of Zernike polynomials by the ROR method. Experiments of the spherical and aspherical tests are presented to validate the flexibility and accuracy. The test results are compared with those of Zygo interferometer (null tests), which demonstrates the high accuracy of the MPI. With such accuracy and flexibility, the MPI would possess large potential in modern optical shop testing.

  6. Phase transitions in Hidden Markov Models

    NASA Astrophysics Data System (ADS)

    Bechhoefer, John; Lathouwers, Emma

    In Hidden Markov Models (HMMs), a Markov process is not directly accessible. In the simplest case, a two-state Markov model ``emits'' one of two ``symbols'' at each time step. We can think of these symbols as noisy measurements of the underlying state. With some probability, the symbol implies that the system is in one state when it is actually in the other. The ability to judge which state the system is in sets the efficiency of a Maxwell demon that observes state fluctuations in order to extract heat from a coupled reservoir. The state-inference problem is to infer the underlying state from such noisy measurements at each time step. We show that there can be a phase transition in such measurements: for measurement error rates below a certain threshold, the inferred state always matches the observation. For higher error rates, there can be continuous or discontinuous transitions to situations where keeping a memory of past observations improves the state estimate. We can partly understand this behavior by mapping the HMM onto a 1d random-field Ising model at zero temperature. We also present more recent work that explores a larger parameter space and more states. Research funded by NSERC, Canada.

  7. Spectral modeling of nebular-phase supernovae

    NASA Astrophysics Data System (ADS)

    Jerkstrand, Anders

    2011-12-01

    Massive stars live fast and die young. They shine furiously for a few million years, during which time they synthesize most of the heavy elements in the universe in their cores. They end by blowing themselves up in a powerful explosion known as a supernova. During this process, the core collapses to a neutron star or a black hole, while the outer layers are expelled with velocities of thousands of kilometers per second. The resulting fireworks often outshine the entire host galaxy for many weeks. The explosion energy is eventually radiated away, but powering of the newborn nebula continues by radioactive isotopes synthesized in the explosion. The ejecta are now quite transparent, and we can see the material produced in the deep interiors of the star. To interpret the observations, detailed spectral modeling is needed. This thesis aims to develop and apply state-of-the-art computational tools for interpreting and modeling supernova observations in the nebular phase. This requires calculation of the physical conditions throughout the nebula, including non-thermal processes from the radioactivity, thermal and statistical equilibrium, as well as radiative transport. The inclusion of multi-line radiative transfer, which we compute with a Monte Carlo technique, represents one of the major advancements presented in this thesis.

  8. Field performance of dieldrin/resin wettable powders on sorptive mud surface.

    PubMed

    VAN TIEL, N

    1961-01-01

    Recent field experiments on the relative performance of dieldrin and dieldrin/resin wettable powders on sorptive mud surface have not confirmed the promising results obtained with the latter products in earlier laboratory tests. In view of this a renewed investigation into the possible factors governing the performance of such products was considered desirable, and further laboratory and field experiments were carried out in co-operation with the Colonial Pesticides Research Unit at Arusha, Tanganyika.The results of these experiments have given a better understanding of the factors involved, and a coherent interpretation of the differences in performance shown by various products under different conditions. The main factors to be taken into account appear to be: mobility of the insects during exposure, as influenced by insect species and exposure conditions; inherent toxicity of the dieldrin/resin particles; and the average relative humidity inside the experimental huts.The sorption phenomenon can be demonstrated in the field, but in view of the humidity conditions it does not seem likely that it will interfere seriously with practical mosquito control. A potential critical condition might be prevalent only in areas where the presence of sorptive mud is coupled with long periods of low humidity inside the huts, but further experimental data are necessary to confirm this.

  9. Stir bar sorptive extraction for the determination of volatile compounds in oak-aged wines.

    PubMed

    Marín, J; Zalacain, A; De Miguel, C; Alonso, G L; Salinas, M R

    2005-12-09

    Stir bar sorptive extraction (SBSE) followed by a thermal desorption-gas chromatography-mass spectrometry analysis has been optimized for the determination of 13 of the most important oak volatiles in wine samples, all in a single run. The stir bar sorptive extraction method was optimized in terms of temperature, time, pH and NaCl addition, and the best results were obtained after stirring the wine sample with the polydimethylsiloxane stir bar during 90min at room temperature. The addition of sodium chloride did not enhance the volatile extraction. The method proposed showed good linearity over the concentration range tested, with correlation coefficients ranging from 0.92 to 0.99 for all the analytes. The reproducibility and repeatability of the method was estimated between 0.11 and 5.45%. The detection and quantification limits of all analytes were lower than their respective olfactory threshold values, and, most importantly, no artifacts have been observed during the analysis as described in most extractions using other current methodologies.

  10. Field Performance of Dieldrin/Resin Wettable Powders on Sorptive Mud Surface

    PubMed Central

    Van Tiel, N.

    1961-01-01

    Recent field experiments on the relative performance of dieldrin and dieldrin/resin wettable powders on sorptive mud surface have not confirmed the promising results obtained with the latter products in earlier laboratory tests. In view of this a renewed investigation into the possible factors governing the performance of such products was considered desirable, and further laboratory and field experiments were carried out in co-operation with the Colonial Pesticides Research Unit at Arusha, Tanganyika. The results of these experiments have given a better understanding of the factors involved, and a coherent interpretation of the differences in performance shown by various products under different conditions. The main factors to be taken into account appear to be: mobility of the insects during exposure, as influenced by insect species and exposure conditions; inherent toxicity of the dieldrin/resin particles; and the average relative humidity inside the experimental huts. The sorption phenomenon can be demonstrated in the field, but in view of the humidity conditions it does not seem likely that it will interfere seriously with practical mosquito control. A potential critical condition might be prevalent only in areas where the presence of sorptive mud is coupled with long periods of low humidity inside the huts, but further experimental data are necessary to confirm this. PMID:13780061

  11. Compositions and sorptive properties of crop residue-derived chars

    USGS Publications Warehouse

    Chun, Y.; Sheng, G.; Chiou, G.T.; Xing, B.

    2004-01-01

    Chars originating from the burning or pyrolysis of vegetation may significantly sorb neutral organic contaminants (NOCs). To evaluate the relationship between the char composition and NOC sorption, a series of char samples were generated by pyrolyzing a wheat residue (Triticum aestivum L) for 6 h at temperatures between 300 ??C and 700 ??C and analyzed for their elemental compositions, surface areas, and surface functional groups. The samples were then studied for their abilities to sorb benzene and nitrobenzene from water. A commercial activated carbon was used as a reference carbonaceous sample. The char samples produced at high pyrolytic temperatures (500-700 ??C) were well carbonized and exhibited a relatively high surface area (>300 m2/g), little organic matter (20% oxygen). The char samples exhibited a significant range of surface acidity/basicity because of their different surface polar-group contents, as characterized by the Boehm titration data and the NMR and FTIR spectra. The NOC sorption by high-temperature chars occurred almost exclusively by surface adsorption on carbonized surfaces, whereas the sorption by low-temperature chars resulted from the surface adsorption and the concurrent smaller partition into the residual organic-matter phase. The chars appeared to have a higher surface affinity for a polar solute (nitrobenzene) than for a nonpolar solute (benzene), the difference being related to the surface acidity/basicity of the char samples.

  12. Thermal fluctuations and phase diagrams of the phase-field crystal model with pinning.

    PubMed

    Ramos, J A P; Granato, E; Achim, C V; Ying, S C; Elder, K R; Ala-Nissila, T

    2008-09-01

    We study the influence of thermal fluctuations in the phase diagram of a recently introduced two-dimensional phase field crystal model with an external pinning potential. The model provides a continuum description of pinned lattice systems allowing for both elastic deformations and topological defects. We introduce a nonconserved version of the model and determine the ground-state phase diagram as a function of lattice mismatch and strength of the pinning potential. Monte Carlo simulations are used to determine the phase diagram as a function of temperature near commensurate phases. The results show a rich phase diagram with commensurate, incommensurate, and liquidlike phases with a topology strongly dependent on the type of ordered structure. A finite-size scaling analysis of the melting transition for the c(2x2) commensurate phase shows that the thermal correlation length exponent nu and specific heat behavior are consistent with the Ising universality class as expected from analytical arguments.

  13. Phase behavior of model lipid bilayers.

    PubMed

    Kranenburg, Marieke; Smit, Berend

    2005-04-14

    We investigated the phase behavior of double-tail lipids, as a function of temperature, headgroup interaction and tail length. At low values of the head-head repulsion parameter a(hh), the bilayer undergoes with increasing temperature the transitions from the subgel phase L(c) via the flat gel phase L(beta) to the fluid phase L(alpha). For higher values of a(hh), the transition from the L(c) to the L(alpha) phase occurs via the tilted gel phase L(beta)(') and the rippled phase P(beta)('). The occurrence of the L(beta)(') phase depends on tail length. We find that the rippled structure (P(beta)(')) occurs if the headgroups are sufficiently surrounded by water and that the ripple is a coexistence between the L(c) or L(beta)(') phase and the L(alpha) phase. The anomalous swelling, observed at the P(beta)(') --> L(alpha) transition, is not directly related to the rippled phase, but a consequence of conformational changes of the tails.

  14. Static headspace analysis using polyurethane phases--application to roasted coffee volatiles characterization.

    PubMed

    Rodrigues, C; Portugal, F C M; Nogueira, J M F

    2012-01-30

    Static headspace sorptive extraction using polyurethane foams (HSSE(PU)) followed by gas chromatography coupled to mass spectrometry is proposed for volatile analysis. The application of this novel analytical approach to characterize the volatiles profile from roasted coffee samples, selected as model system, revealed remarkable advantages under convenient experimental conditions. The comparison of HSSE(PU) with other well-established procedures, such as headspace sorptive extraction using polydimethylsiloxane (HSSE(PDMS)) and headspace solid phase microextraction using carboxen/polydimethylsiloxane fibers (HS-SPME(CAR/PDMS)), showed that the former presented much higher capacity, sensitivity and even selectivity, where larger abundance and number of roasted coffee volatile compounds (e.g. furans, pyrazines, ketones, acids and pyrroles) could be achieved, under similar experimental conditions. The data presented herein proved, for the first time, that PU foams present great performance for static headspace sorption-based procedures, showing to be an alternative polymeric phase for volatile analysis. Copyright © 2011 Elsevier B.V. All rights reserved.

  15. Lattice-gas models of phase separation: interfaces, phase transitions, and multiphase flow

    SciTech Connect

    Rothman, D.H. ); Zaleski, S. )

    1994-10-01

    Momentum-conserving lattice gases are simple, discrete, microscopic models of fluids. This review describes their hydrodynamics, with particular attention given to the derivation of macroscopic constitutive equations from microscopic dynamics. Lattice-gas models of phase separation receive special emphasis. The current understanding of phase transitions in these momentum-conserving models is reviewed; included in this discussion is a summary of the dynamical properties of interfaces. Because the phase-separation models are microscopically time irreversible, interesting questions are raised about their relationship to real fluid mixtures. Simulation of certain complex-fluid problems, such as multiphase flow through porous media and the interaction of phase transitions with hydrodynamics, is illustrated.

  16. Rapid estimation of readily leachable triazine residues in soils using automatic kinetic bioaccessibility assays followed by on-line sorptive clean-up as a front-end to liquid chromatography.

    PubMed

    Vida, Ana C F; Cocovi-Solberg, David J; Zagatto, Elias A G; Miró, Manuel

    2016-08-15

    An automatic batchwise bioaccessibility test was proposed for on-line monitoring of readily mobile pools of ametryn and atrazine residues in agricultural soils with different physicochemical properties. A 0.01molL(-1) CaCl2 solution mimicking rainwater percolation through the soil profiles was used for the herbicide extractions. The extract aliquots were successively sampled at regular time intervals in order to investigate the extraction kinetics. For extract clean-up and retention of freely dissolved target species, 30mg of restricted-access like copolymer were used as in-line sorptive material followed by elution with methanol and on-line heart-cut injection towards a C18 silica reversed-phase monolithic column (100×4.6mm) in a liquid chromatographic system. A mathematical model emphasized that the readily available pools vs time can be in most instances described by a first-order exponential equation, thus an asymptotical value is approached. Consequently, the leaching assays can be performed without attaining chemical equilibrium. Enhancement factors and detection limits were 10.2 and 18.8, and 0.40 and 0.37mgkg(-1) for ametryn and atrazine, respectively. The automatic method features good repeatability for leaching tests (r.s.d.: 11.8-10.2% for sandy and 3.7-6.2% for clayey soil). Reliable data, demonstrated with relative recoveries in the soil leachates ranging from 86 to 104%, were achieved in less than 35min, thus avoiding the need for up to 24h as recommended by standard leaching methods.

  17. Complete Phase Diagram for the 3-d Hubbard Model

    NASA Astrophysics Data System (ADS)

    Berker, A. Nihat

    2000-03-01

    The Hubbard and tJ models are the basic microscopic models for electronic conductivity. Surprisingly, their phase diagrams, in temperature versus electron density, had not been known away from zero temperature, away from half-filling electron density, and in three dimensions (d=3). We have calculated these phase diagrams, in d=2 and 3, at all finite temperatures and for the full range of electron densities, for the tJ[1,2] and Hubbard[3] models. We use an approximate renormalization-group theory with respectively four- and ten-dimensional flows. In the d=3 Hubbard model, an antiferromagnetic phase occurs near half-filling, but is unstable to at most 10% electron or hole doping. Between 30-40% electron or hole doping, a new phase (which we called the tau phase) occurs, in which the electron hopping strength t renormalizes to infinity; in all other phases, t renormalizes to zero. Most recent renormalization-group work[4] shows that the tau phase supports current in the absence of applied voltage. At temperatures above the tau phase, an incommensurate spin modulation phase is indicated. Near the tau phase, a first-order transition occurs with a remarkably narrow phase separation, namely a jump in electron density less than 2%. Clearly this phase diagram shows similarity to the experimental phase diagrams of high-Tc superconductors. The tJ model in d=3 exhibits a similar phase diagram. In d=2, the Hubbard model exhibits no phase transition at finite temperatures, whereas the tJ model exhibits phase separation for t/J<0.25. [1] A. Falicov and A.N. Berker, Phys. Rev. B 51, 12458 (1995). [2] A. Falicov and A.N. Berker, Turk. J. Phys. 19, 127 (1995). [3] G. Migliorini and A.N. Berker, MIT-ITU-Gursey preprint (1998). [4] A. Kabakcioglu and A.N. Berker, to be published.

  18. Global quantum discord and quantum phase transition in XY model

    SciTech Connect

    Liu, Si-Yuan; Zhang, Yu-Ran; Yang, Wen-Li; Fan, Heng

    2015-11-15

    We study the relationship between the behavior of global quantum correlations and quantum phase transitions in XY model. We find that the two kinds of phase transitions in the studied model can be characterized by the features of global quantum discord (GQD) and the corresponding quantum correlations. We demonstrate that the maximum of the sum of all the nearest neighbor bipartite GQDs is effective and accurate for signaling the Ising quantum phase transition, in contrast, the sudden change of GQD is very suitable for characterizing another phase transition in the XY model. This may shed lights on the study of properties of quantum correlations in different quantum phases.

  19. A Three-dimensional Topological Model of Ternary Phase Diagram

    NASA Astrophysics Data System (ADS)

    Mu, Yingxue; Bao, Hong

    2017-01-01

    In order to obtain a visualization of the complex internal structure of ternary phase diagram, the paper realized a three-dimensional topology model of ternary phase diagram with the designed data structure and improved algorithm, under the guidance of relevant theories of computer graphics. The purpose of the model is mainly to analyze the relationship between each phase region of a ternary phase diagram. The model not only obtain isothermal section graph at any temperature, but also extract a particular phase region in which users are interested.

  20. Quantum glass phases in the disordered Bose-Hubbard model.

    PubMed

    Sengupta, Pinaki; Haas, Stephan

    2007-08-03

    The phase diagram of the Bose-Hubbard model in the presence of off-diagonal disorder is determined using quantum Monte Carlo simulations. A sequence of quantum glass phases intervene at the interface between the Mott insulating and the superfluid phases of the clean system. In addition to the standard Bose glass phase, the coexistence of gapless and gapped regions close to the Mott insulating phase leads to a novel Mott glass regime which is incompressible yet gapless. Numerical evidence for the properties of these phases is given in terms of global (compressibility, superfluid stiffness) and local (compressibility, momentum distribution) observables.

  1. Phase transitions in frustrated XY model on a square lattice

    NASA Astrophysics Data System (ADS)

    Qin, M. H.; Chen, X.; Liu, J. M.

    2009-12-01

    We study the phase diagram of a frustrated XY model with a nematic coupling (Δ) on the square lattice by means of Monte Carlo simulation. Besides the conventional magnetic-chiral phase, the phase diagram shows an obvious region in which the magnetism is algebraically ordered but the chirality remains disordered. In addition, in the large Δ region, a nematic-chiral phase without magnetic order is identified, which is similar to the phase found in the frustrated XY model on triangular lattice [J. H. Park, S. Onoda, N. Nagaosa, and J. H. Han, Phys. Rev. Lett. 101, 167202 (2008)

  2. Two-Phase Model of Combustion in Explosions

    SciTech Connect

    Kuhl, A L; Khasainov, B; Bell, J

    2006-06-19

    A two-phase model for Aluminum particle combustion in explosions is proposed. It combines the gas-dynamic conservation laws for the gas phase with the continuum mechanics laws of multi-phase media, as formulated by Nigmatulin. Inter-phase mass, momentum and energy exchange are prescribed by the Khasainov model. Combustion is specified as material transformations in the Le Chatelier diagram which depicts the locus of thermodynamic states in the internal energy-temperature plane according to Kuhl. Numerical simulations are used to show the evolution of two-phase combustion fields generated by the explosive dissemination of a powdered Al fuel.

  3. Competing phases, phase separation, and coexistence in the extended one-dimensional bosonic Hubbard model

    DOE PAGES

    Batrouni, G. G.; Rousseau, V. G.; Scalettar, R. T.; ...

    2014-11-17

    Here, we study the phase diagram of the one-dimensional bosonic Hubbard model with contact (U) and near neighbor (V ) interactions focusing on the gapped Haldane insulating (HI) phase which is characterized by an exotic nonlocal order parameter. The parameter regime (U, V and μ) where this phase exists and how it competes with other phases such as the supersolid (SS) phase, is incompletely understood. We use the Stochastic Green Function quantum Monte Carlo algorithm as well as the density matrix renormalization group to map out the phase diagram. The HI exists only at = 1, the SS phase existsmore » for a very wide range of parameters (including commensurate fillings) and displays power law decay in the one body Green function were our main conclusions. Additionally, we show that at fixed integer density, the system exhibits phase separation in the (U, V ) plane.« less

  4. Competing phases, phase separation, and coexistence in the extended one-dimensional bosonic Hubbard model

    SciTech Connect

    Batrouni, G. G.; Rousseau, V. G.; Scalettar, R. T.; Grémaud, B.

    2014-11-17

    Here, we study the phase diagram of the one-dimensional bosonic Hubbard model with contact (U) and near neighbor (V ) interactions focusing on the gapped Haldane insulating (HI) phase which is characterized by an exotic nonlocal order parameter. The parameter regime (U, V and μ) where this phase exists and how it competes with other phases such as the supersolid (SS) phase, is incompletely understood. We use the Stochastic Green Function quantum Monte Carlo algorithm as well as the density matrix renormalization group to map out the phase diagram. The HI exists only at = 1, the SS phase exists for a very wide range of parameters (including commensurate fillings) and displays power law decay in the one body Green function were our main conclusions. Additionally, we show that at fixed integer density, the system exhibits phase separation in the (U, V ) plane.

  5. Direct Contact Sorptive Extraction: A Robust Method for Sampling Plant Volatiles in the Field.

    PubMed

    Kfoury, Nicole; Scott, Eric; Orians, Colin; Robbat, Albert

    2017-09-27

    Plants produce volatile organic compounds (VOCs) with diverse structures and functions, which change in response to environmental stimuli and have important consequences for interactions with other organisms. To understand these changes, in situ sampling is necessary. In contrast to dynamic headspace (DHS), which is the most often employed method, direct contact sampling employing a magnetic stir bar held in place by a magnet eliminates artifacts produced by enclosing plant materials in glass or plastic chambers. Direct-contact sorptive extraction (DCSE) using polydimethylsiloxane coated stir bars (Twisters) coated stir bars is more sensitive than DHS, captures a wider range of compounds, minimizes VOC collection from neighboring plants, and distinguishes the effects of herbivory in controlled and field conditions. Because DCSE is relatively inexpensive and simple to employ, scalability of field trials can be expanded concomitant with increased sample replication. The sensitivity of DCSE combined with the spectral deconvolution data analysis software makes the two ideal for comprehensive, in situ profiling of plant volatiles.

  6. Determination of free medium-chain fatty acids in beer by stir bar sorptive extraction.

    PubMed

    Horák, Tomás; Culík, Jirí; Jurková, Marie; Cejka, Pavel; Kellner, Vladimír

    2008-07-04

    Free medium-chain fatty acids in beer originate from raw materials, mainly from the fermentation activity of yeasts, and can influence beer taste, vitality of yeasts and also the foam stability of beer. This study presents the development of the method for the determination of free fatty medium-chain acids including caproic acid, caprylic acid, capric acid and lauric acid in beer or wort using stir bar sorptive extraction (SBSE). The combination of this extraction technique with solvent back extraction of the extracted analytes and subsequent gas chromatographic analysis with flame ionization detection was used for the determination of these compounds. The influences of different solvent back solutions, sampling time, solvent back extraction times and different contents of ethanol were studied. The method had high repeatability (RSD <6.7%), good linearity (the correlation coefficients were higher than 0.9963 for quadratic curves over the concentration range 0.5-8.0mg/l) and recoveries 57-89%.

  7. Role of biofilms in sorptive removal of steroidal hormones and 4-nonylphenol compounds from streams

    USGS Publications Warehouse

    Writer, J.H.; Ryan, J.N.; Barber, L.B.

    2011-01-01

    Stream biofilms play an important role in geochemical processing of organic matter and nutrients, however, the significance of this matrix in sorbing trace organic contaminants is less understood. This study focused on the role of stream biofilms in sorbing steroidal hormones and 4-nonylphenol compounds from surface waters using biofilms colonized in situ on artificial substrata and subsequently transferred to the laboratory for controlled batch sorption experiments. Steroidal hormones and 4-nonylphenol compounds readily sorb to stream biofilms as indicated by organic matter partition coefficients (K om, L kg-1) for 17??-estradiol (102.5-2.8 L kg-1), 17??-ethynylestradiol (102.5-2.9 L kg -1), 4-nonylphenol (103.4-4.6 L kg-1), 4-nonylphenolmonoethoxylate (103.5-4.0 L kg-1), and 4-nonylphenoldiethoxylate (103.9-4.3 L kg-1). Experiments using water quality differences to induce changes in the relative composition of periphyton and heterotrophic bacteria in the stream biofilm did not significantly affect the sorptive properties of the stream biofilm, providing additional evidence that stream biofilms will sorb trace organic compounds under of variety of environmental conditions. Because sorption of the target compounds to stream biofilms was linearly correlated with organic matter content, hydrophobic partition into organic matter appears to be the dominant mechanism. An analysis of 17??-estradiol and 4-nonylphenol hydrophobic partition into water, biofilm, sediment, and dissolved organic matter matrices at mass/volume ratios typical of smaller rivers showed that the relative importance of the stream biofilm as a sorptive matrix was comparable to bed sediments. Therefore, stream biofilms play a primary role in attenuating these compounds in surface waters. Because the stream biofilm represents the base of the stream ecosystem, accumulation of steroidal hormones and 4-nonylphenol compounds in the stream biofilm may be an exposure pathway for organisms in higher trophic

  8. The control method for the multi-phase traffic model

    NASA Astrophysics Data System (ADS)

    Liu, Yi; Cheng, Rong-Jun; Ma, Yan-Qiang; Ge, Hong-Xia

    2016-04-01

    Based on multi-phase car-following model proposed by Nagatani, the control theory method is used to analyze the stability of the model. The optimal velocity function is improved to have more turning points. The original optimal velocity with one turning point shows two-phase traffic, while the improved model with n turning points exhibits n+1 phase traffic. Control signal is added into the model. Numerical simulation is conducted to show the results for the stability of the model with and without control signal.

  9. Mass-Conserved Phase Field Models for Binary Fluids

    DTIC Science & Technology

    2011-01-01

    substrate [27], a wide variety of diffusive and diffusion -less solid -state phase transitions [10, 39], dislo- cation modeling in microstructure...has been proven effective in the numerical solution of the incompressible field phase model [32, 33]. Scheme based on a pressure-stabilization method...of the transient solution , the next set of figures (Figures 10-13) portrait the solutions up to nearly quasi-static states. The phase behavior

  10. Simplified analytical model for open-phase operating mode of thyristor-controlled phase angle regulator

    NASA Astrophysics Data System (ADS)

    Astashev, M. G.; Novikov, M. A.; Panfilov, D. I.; Rashitov, P. A.; Fedorova, M. I.

    2015-12-01

    In this paper, an approach to the development of a simplified analytical model for the analysis of electromagnetic processes of a thyristor-controlled phase angle regulator with an individual phase-controlled thyristor switch is considered. The analytical expressions for the calculation of electrical parameters in symmetrical and open-phase operating mode are obtained. With a concrete example, the verification of the developed analytical model is carried out. It is accomplished by means of comparison between current and voltage calculation results when the thyristor-controlled phase angle regulator is in an open-phase operating mode with the simulation results in the MatLab software environment. Adequacy check of the obtained analytical model is carried out by comparison between the analytical calculation and experimental data received from the actual physical model.

  11. Computer Modelling of Two-Phase Flow.

    DTIC Science & Technology

    1986-10-01

    Farwagi DAJA45-83-C-0027 9. PERFORMING ORGANIZATION NAME AND ADDRESS 10. PROGRAM ELEMENT. PROJECT, TASK AREA & WORK UNIT NUMBERS Imperial College 61102A...determined by the interphase friction force given by:- ,’W F FIP (V1 - V2 ) (5.3) ’ where FIP is the interphase transport coefficient per unit volume given...directions and -" is the rate of mass transfer per unit volume from the21 solid phase to the gaseous phase due to gasification of the soli, particles

  12. Water Evaporation and Condensation by a Phase-Field Model

    NASA Astrophysics Data System (ADS)

    Fabrizio, Mauro; Grandi, Diego; Molari, Luisa

    2016-10-01

    We develop a phase-field model for the liquid-vapor phase transition. The model aims to describe in a thermodynamically consistent way the phase change phenomenon coupled with the macroscopic motion of the fluid. The phase field φ in [0, 1] describes the liquid fraction at any point and the overall water density is a function of the phase field and the pressure. An extra gaseous substance (e.g. air) is allowed in the system and contributes to the mechanical pressure. The phase transition is described by a Ginzburg-Landau equation. The parameter that drives the transition is the partial vapor pressure, which is the relevant quantity for condensation and evaporation phenomena. Moreover, a velocity-dependent term contributes to the phase change in the transition layers where a vapor pressure gradient exists.

  13. Glassy phases and driven response of the phase-field-crystal model with random pinning.

    PubMed

    Granato, E; Ramos, J A P; Achim, C V; Lehikoinen, J; Ying, S C; Ala-Nissila, T; Elder, K R

    2011-09-01

    We study the structural correlations and the nonlinear response to a driving force of a two-dimensional phase-field-crystal model with random pinning. The model provides an effective continuous description of lattice systems in the presence of disordered external pinning centers, allowing for both elastic and plastic deformations. We find that the phase-field crystal with disorder assumes an amorphous glassy ground state, with only short-ranged positional and orientational correlations, even in the limit of weak disorder. Under increasing driving force, the pinned amorphous-glass phase evolves into a moving plastic-flow phase and then, finally, a moving smectic phase. The transverse response of the moving smectic phase shows a vanishing transverse critical force for increasing system sizes.

  14. Comparison of a disposable sorptive sampler with thermal desorption in a gas chromatographic inlet, or in a dedicated thermal desorber, to conventional stir bar sorptive extraction-thermal desorption for the determination of micropollutants in water.

    PubMed

    Wooding, Madelien; Rohwer, Egmont R; Naudé, Yvette

    2017-09-01

    The presence of micropollutants in the aquatic environment is a worldwide environmental concern. The diversity of micropollutants and the low concentration levels at which they may occur in the aquatic environment have greatly complicated the analysis and detection of these chemicals. Two sorptive extraction samplers and two thermal desorption methods for the detection of micropollutants in water were compared. A low-cost, disposable, in-house made sorptive extraction sampler was compared to SBSE using a commercial Twister sorptive sampler. Both samplers consisted of polydimethylsiloxane (PDMS) as a sorptive medium to concentrate micropollutants. Direct thermal desorption of the disposable samplers in the inlet of a GC was compared to conventional thermal desorption using a commercial thermal desorber system (TDS). Comprehensive gas chromatography coupled to time-of-flight mass spectrometry (GC × GC-TOFMS) was used for compound separation and identification. Ten micropollutants, representing a range of heterogeneous compounds, were selected to evaluate the performance of the methods. The in-house constructed sampler, with its associated benefits of low-cost and disposability, gave results comparable to commercial SBSE. Direct thermal desorption of the disposable sampler in the inlet of a GC eliminated the need for expensive consumable cryogenics and total analysis time was greatly reduced as a lengthy desorption temperature programme was not required. Limits of detection for the methods ranged from 0.0010 ng L(-1) to 0.19 ng L(-1). For most compounds, the mean (n = 3) recoveries ranged from 85% to 129% and the % relative standard deviation (% RSD) ranged from 1% to 58% with the majority of the analytes having a %RSD of less than 30%. Copyright © 2017 Elsevier B.V. All rights reserved.

  15. Quantum phase diagrams and phase transitions in frustrated two-dimensional Heisenberg models

    NASA Astrophysics Data System (ADS)

    Sheng, Donna

    2014-03-01

    The quantum spin liquid is an emergent state of matter, which has attracted a lot of recent attention. I will review recent numerical progress based on the density matrix renormalization calculations in identifying gapped spin liquid in two-dimensional frustrated spin systems. I will first focus on extended model with Heisenberg exchange couplings on kagome lattice and demonstrate a topological state with fractionalized spinon and emergent gauge field clearly shown in numerical simulations. I will present concrete results on the quantum phase diagram of the extended kagome Heisenberg model, and compare that with the phase diagrams of the square and honeycomb lattice models with the dominant plaquette valence bond phase in nonmagnetic region. I will discuss numerical effort and theoretical challenge in fully pinning down the nature of the gapped topological phase, and also the nature of the quantum phase transitions in these Heisenberg systems. The research was supported by the National Science Foundation grant DMR-0906816.

  16. Two-phase flow modeling with discrete particles

    SciTech Connect

    Mortensen, G.A.; Trapp, J.A. |

    1992-03-23

    The design of efficient heat exchangers in which the working fluid changes phase requires accurate modeling of two-phase fluid flow. The local Navier-Stokes equations form the basic continuum equations for this flow situation. However, the local instantaneous model using these equations is intractable for afl but the simplest problems. AH the practical models for two-phase flow analysis are based on equations that have been averaged over control volumes. These models average out the detailed description within the control volumes and rely on flow regime maps to determine the distribution of the two phases within a control volume. Flow regime maps depend on steady state models and probably are not correct for dynamic models. Numerical simulations of the averaged two-phase flow models are usually performed using a two-fluid Eulerian description for the two phases. Eulerian descriptions have the advantage of having simple boundary conditions, but the disadvantage of introducing numerical diffusion, i.e., sharp interfaces are not maintained as the flow develops, but are diffused. Lagrangian descriptions have the advantage of being able to track sharp interfaces without diffusion, but they have the disadvantage of requiring more complicated boundary conditions. This paper describes a numerical scheme and attendant computer program, DISCON2, for the calculation of two-phase flows that does not require the use of flow regime maps. This model is intermediate between the intractable local instantaneous and the averaged two-fluid model. This new model uses a combination of an Eulerian and a Lagrangian representation of the two phases. The dispersed particles (bubbles or drops) are modeled individually using a large representative number of particles, each with their own Lagrangian description. The continuous phases (liquid or gas) use an Eulerian description.

  17. Simulation model for a seven-phase BLDCM drive system

    NASA Astrophysics Data System (ADS)

    Park, Sang-Hoon; Lee, Won-Cheol; Lee, Jung-Hyo; Yu, Jae-Sung; Kim, Gyu-Sik; Won, Chung-Yuen

    2007-12-01

    BLDC motors have many advantages over brushed DC motors and induction motors. So, BLDC motors extend their application to many industrial fields. In this paper, the digital simulation and modeling of a 7-phase brushless DC motor have been presented. The 14-switch inverter and a 7-phase brushless DC motor drive system are simulated using hysteresis current controller and logic of switching pattern with the Boolean¡s function. Through some simulations, we found that our modeling and analysis of a 7-phase BLDCM with PWM inverter would be helpful for the further studies of the multi-phase BLDCM drive systems.

  18. Employment, Production and Consumption model: Patterns of phase transitions

    NASA Astrophysics Data System (ADS)

    Lavička, H.; Lin, L.; Novotný, J.

    2010-04-01

    We have simulated the model of Employment, Production and Consumption (EPC) using Monte Carlo. The EPC model is an agent based model that mimics very basic rules of industrial economy. From the perspective of physics, the nature of the interactions in the EPC model represents multi-agent interactions where the relations among agents follow the key laws for circulation of capital and money. Monte Carlo simulations of the stochastic model reveal phase transition in the model economy. The two phases are the phase with full unemployment and the phase with nearly full employment. The economy switches between these two states suddenly as a reaction to a slight variation in the exogenous parameter, thus the system exhibits strong non-linear behavior as a response to the change of the exogenous parameters.

  19. Modelling and theories of alloy phase behavior

    SciTech Connect

    Watson, R.E.; Davenport, J.W.; Weinert, M.; Bennett, L.H.

    1987-01-01

    Many trends in alloy phase formation are readily understood in terms of physically plausible atomic parameters. This has led to the introduction of structural maps where two (or more) such atomic parameters are employed as the coordinates and well-defined regions are observed to be associated with particular crystalline phases. These coordinates sometimes involve the difference in atomic parameters and sometimes involve an average. An alternative approach to the emphasis on atomic parameters has been the consideration of how atoms are packed in some crystal structure and how this controls what the constituent atoms may be. Recently this has led to the utilization of Wigner-Seitz (sometimes called Voronoi or Dirichlet) constructs of the atomic cells in a crystal structure and to the observation that sometimes two crystals which are nominally considered to have the same crystal structure according to normal crystallographic designation should be considered to be different. The Wigner-Seitz cell constructs have also offered a framework for understanding trends in the magnetic and chemical properties of particular phases as well as making coordination between crystalline and glassy structures. Neither of the above approaches provides numerical estimates of quantities of thermodynamic interest such as heats of formation. Such heats are being calculated. 42 refs., 15 figs.

  20. Phase-field model for isothermal phase transitions in binary alloys

    NASA Technical Reports Server (NTRS)

    Wheeler, A. A.; Boettinger, W. J.; Mcfadden, G. B.

    1992-01-01

    A new phase field model is described which models isothermal phase transitions between ideal binary alloy solution phases. Equations are developed for the temporal and spatial variation of the phase field, which describes the identity of the phase, and of the composition. An asymptotic analysis, as the gradient energy coefficient of the phase field becomes small, was conducted. From the analysis, it is shown that the model recovers classical sharp interface models of this situation when the interfacial layers are thin, and they show how to relate the parameters appearing in the phase field model to material and growth parameters in real systems. Further, three stages of temporal evolution are identified: the first corresponding to interfacial genesis which occurs very rapidly; the second to interfacial motion controlled by the local energy difference across the interface and diffusion; the last taking place on a long time scale in which curvature effects are important and which correspond to Ostwald ripening. The results of the numerical calculations are presented.

  1. Modeling of the primary rearrangement stage of liquid phase sintering

    NASA Astrophysics Data System (ADS)

    Malik Tahir, Abdul; Malik, Amer; Amberg, Gustav

    2016-10-01

    The dimensional variations during the rearrangement stage of liquid phase sintering could have a detrimental effect on the dimensional tolerances of the sintered product. A numerical approach to model the liquid phase penetration into interparticle boundaries and the accompanied dimensional variations during the primary rearrangement stage of liquid phase sintering is presented. The coupled system of the Cahn-Hilliard and the Navier-Stokes equations is used to model the penetration of the liquid phase, whereas the rearrangement of the solid particles due to capillary forces is modeled using the equilibrium equation for a linear elastic material. The simulations are performed using realistic physical properties of the phases involved and the effect of green density, wettability and amount of liquid phase is also incorporated in the model. In the first step, the kinetics of the liquid phase penetration and the rearrangement of solid particles connected by a liquid bridge is modeled. The predicted and the calculated (analytical) results are compared in order to validate the numerical model. The numerical model is then extended to simulate the dimensional changes during primary rearrangement stage and a qualitative match with the published experimental data is achieved.

  2. Numerical models of creep cavitation in single phase, dual phase and fully lamellar titanium aluminide

    SciTech Connect

    Chakraborty, A.; Earthman, J.C.

    1997-11-01

    Numerical simulations of the high temperature creep constrained cavitation in single phase {gamma}, equiaxed dual phase {alpha}{sub 2} + {gamma} and fully lamellar {alpha}{sub 2} + {gamma} TiAl intermetallic alloy microstructures have been performed. Nonlinear viscous secondary creep deformation is modeled in each phase using finite element techniques. Additional models of these alloys were developed that incorporate grain boundary sliding in addition to the dislocation creep flow within each phase. The cavitation in the models is based on the modified equations of Needleman and Rice. It was found that grain boundary sliding strongly enhances the cavity growth in all of the models analyzed. The present results indicate that the relatively long creep life observed experimentally for fully lamellar TiAl is primarily due to the suppression of grain boundary sliding as a result of the serrated nature of the grain boundaries.

  3. Testing Numerical Modeling of Phase Coarsening by Microgravity Experiments

    NASA Astrophysics Data System (ADS)

    Wang, K. G.; Glicksman, M. E.

    2017-08-01

    Quantitative understanding of the morphological evolution that occurs during phase coarsening is crucial for optimization of processing procedures to control the final structure and properties of multiphase materials. Generally, ground-based experimental studies of phase coarsening in solids are limited to model alloy systems. Data from microgravity experiments on phase coarsening in Sn-Pb solid-liquid mixtures, executed on the International Space Station, are archived in NASA's Physical Sciences Informatics (PSI) system. In such microgravity experiments, it is expected that the rate of sedimentation will be greatly reduced compared with terrestrial conditions, allowing the kinetics of phase coarsening to be followed more carefully and accurately. In this work we tested existing numerical models of phase coarsening using NASA's PSI microgravity data. Specially, we compared the microstructures derived from phase-field and multiparticle diffusion simulations with those observed in microgravity experiments.

  4. Coexisting phases in PEGylated phosphocholine membranes: a model study.

    PubMed

    Tanwir, Kanwal; Shahid, Muhammad Naeem; Thomas, Andre; Tsoukanova, Valeria

    2012-10-02

    Understanding the phase behavior of PEGylated phosphocholine membranes is becoming increasingly important in many biomedical applications. Here, we used binary mixtures of phosphocholines and PEG-phospholipids in monolayers on phosphate buffered saline as ideal models of PEGylated phosphocholine membranes. Several phase states and transitions between homogeneously mixed and completely immiscible phases have been visualized in these mixtures by epifluorescence microscopy, which is neither predicted nor easily explained by the existing interpretive schemes. The results of our study suggest that the phase state of PEGylated phosphocholine membranes may drastically vary depending on factors such as aliphatic chain length on phosphocholines and PEG-phospholipids, PEG content, and temperature. These findings are summarized in phase drawings and diagrams to demonstrate a striking variety of possible phases. The diagrams can also be instrumental in predicting the phase state of PEGylated phosphocholine membranes, in particular under physiological conditions.

  5. Modeling studies of heat transfer and phase distribution in two-phase geothermal reservoirs

    SciTech Connect

    Lai, C.H.; Bodvarsson, G.S.; Truesdell, A.H. . Earth Sciences Div.)

    1994-02-01

    Phase distribution as well as mass flow and heat transfer behavior in two-phase geothermal systems have been studied by numerical modeling. A two-dimensional porous-slab model was used with a non-uniform heat flux boundary conditions at the bottom. Steady-state solutions are obtained for the phase distribution and heat transfer behavior for cases with different mass of fluid (gas saturation) in place, permeabilities, and capillary pressures. The results obtained show very efficient heat transfer in the vapor-dominated zone due to the development of heat pipes and near-uniform saturations. The phase distribution below the vapor-dominated zone depends on permeability. For relatively high-permeability systems, single-phase liquid zones prevail, with convection providing the energy throughput. For lower permeability systems, a two-phase liquid-dominated zone develops, because single-phase liquid convection is not sufficient to dissipate heat released from the source. These results are consistent with observations from the field, where most high-temperature liquid-dominated two-phase systems have relatively low permeabilities e.g. Krafla, Iceland; Kenya; Baca, New Mexico. The numerical results obtained also show that for high heat flow a high-temperature single-phase vapor zone can develop below a typical (240 C) vapor-dominated zone, as has recently been found at the Geysers, California, and Larderello, Italy.

  6. Modeling the Distinct Phases of Skill Acquisition

    ERIC Educational Resources Information Center

    Tenison, Caitlin; Anderson, John R.

    2016-01-01

    A focus of early mathematics education is to build fluency through practice. Several models of skill acquisition have sought to explain the increase in fluency because of practice by modeling both the learning mechanisms driving this speedup and the changes in cognitive processes involved in executing the skill (such as transitioning from…

  7. Modeling the Distinct Phases of Skill Acquisition

    ERIC Educational Resources Information Center

    Tenison, Caitlin; Anderson, John R.

    2016-01-01

    A focus of early mathematics education is to build fluency through practice. Several models of skill acquisition have sought to explain the increase in fluency because of practice by modeling both the learning mechanisms driving this speedup and the changes in cognitive processes involved in executing the skill (such as transitioning from…

  8. Nonequilibrium quantum phase transitions in the Dicke model.

    PubMed

    Bastidas, V M; Emary, C; Regler, B; Brandes, T

    2012-01-27

    We establish a set of nonequilibrium quantum phase transitions in the Dicke model by considering a monochromatic nonadiabatic modulation of the atom-field coupling. For weak driving the system exhibits a set of sidebands which allow the circumvention of the no-go theorem which otherwise forbids the occurrence of superradiant phase transitions. At strong driving we show that the system exhibits a rich multistable structure and exhibits both first- and second-order nonequilibrium quantum phase transitions.

  9. HYTEST Phase I Facility Commissioning and Modeling

    SciTech Connect

    Lee P. Shunn; Richard D. Boardman; Shane J. Cherry; Craig G. Rieger

    2009-09-01

    The purpose of this document is to report the first year accomplishments of two coordinated Laboratory Directed Research and Development (LDRD) projects that utilize a hybrid energy testing laboratory that couples various reactors to investigate system reactance behavior. This work is the first phase of a series of hybrid energy research and testing stations - referred to hereafter as HYTEST facilities – that are planned for construction and operation at the Idaho National Laboratory (INL). A HYTEST Phase I facility was set up and commissioned in Bay 9 of the Bonneville County Technology Center (BCTC). The purpose of this facility is to utilize the hydrogen and oxygen that is produced by the High Temperature Steam Electrolysis test reactors operating in Bay 9 to support the investigation of kinetic phenomena and transient response of integrated reactor components. This facility provides a convenient scale for conducting scoping tests of new reaction concepts, materials performance, new instruments, and real-time data collection and manipulation for advance process controls. An enclosed reactor module was assembled and connected to a new ventilation system equipped with a variable-speed exhaust blower to mitigate hazardous gas exposures, as well as contract with hot surfaces. The module was equipped with a hydrogen gas pump and receiver tank to supply high quality hydrogen to chemical reactors located in the hood.

  10. Modeling of metastable phase formation diagrams for sputtered thin films

    PubMed Central

    Chang, Keke; Music, Denis; to Baben, Moritz; Lange, Dennis; Bolvardi, Hamid; Schneider, Jochen M.

    2016-01-01

    Abstract A method to model the metastable phase formation in the Cu–W system based on the critical surface diffusion distance has been developed. The driver for the formation of a second phase is the critical diffusion distance which is dependent on the solubility of W in Cu and on the solubility of Cu in W. Based on comparative theoretical and experimental data, we can describe the relationship between the solubilities and the critical diffusion distances in order to model the metastable phase formation. Metastable phase formation diagrams for Cu–W and Cu–V thin films are predicted and validated by combinatorial magnetron sputtering experiments. The correlative experimental and theoretical research strategy adopted here enables us to efficiently describe the relationship between the solubilities and the critical diffusion distances in order to model the metastable phase formation during magnetron sputtering. PMID:27877871

  11. Phase transformations at interfaces: Observations from atomistic modeling

    SciTech Connect

    Frolov, T.; Asta, M.; Mishin, Y.

    2016-10-01

    Here, we review the recent progress in theoretical understanding and atomistic computer simulations of phase transformations in materials interfaces, focusing on grain boundaries (GBs) in metallic systems. Recently developed simulation approaches enable the search and structural characterization of GB phases in single-component metals and binary alloys, calculation of thermodynamic properties of individual GB phases, and modeling of the effect of the GB phase transformations on GB kinetics. Atomistic simulations demonstrate that the GB transformations can be induced by varying the temperature, loading the GB with point defects, or varying the amount of solute segregation. The atomic-level understanding obtained from such simulations can provide input for further development of thermodynamics theories and continuous models of interface phase transformations while simultaneously serving as a testing ground for validation of theories and models. They can also help interpret and guide experimental work in this field.

  12. Phase transformations at interfaces: Observations from atomistic modeling

    DOE PAGES

    Frolov, T.; Asta, M.; Mishin, Y.

    2016-10-01

    Here, we review the recent progress in theoretical understanding and atomistic computer simulations of phase transformations in materials interfaces, focusing on grain boundaries (GBs) in metallic systems. Recently developed simulation approaches enable the search and structural characterization of GB phases in single-component metals and binary alloys, calculation of thermodynamic properties of individual GB phases, and modeling of the effect of the GB phase transformations on GB kinetics. Atomistic simulations demonstrate that the GB transformations can be induced by varying the temperature, loading the GB with point defects, or varying the amount of solute segregation. The atomic-level understanding obtained from suchmore » simulations can provide input for further development of thermodynamics theories and continuous models of interface phase transformations while simultaneously serving as a testing ground for validation of theories and models. They can also help interpret and guide experimental work in this field.« less

  13. A model of quick phase generation in the vestibuloocular reflex.

    PubMed

    Chun, K S; Robinson, D A

    1978-03-03

    The vestibuloocular relfex of the cat was studied during step and sinusoidal head velocity stimuli. A model is presented which simulates the observed slow phase and quick phase behavior. The model is constructed to be compatible with neurophysiological observations of the behavior of neurons in the pons. Emphasis is placed on the amplitude and timing of quick phases which are active orienting movements that drive the eyes into the direction of turning. It is proposed that quick phases, like saccades, are generated by a local feedback loop in the pons which rapidly drives the eyes to a point in the orbit specified by a vestibular signal. It is suggested that two internal signals specify the eye positions at which quick phases start and end. The statistics of the fluctuations of these signals was measured and correlation between them was discovered and incorporated in the model.

  14. Modeling of metastable phase formation diagrams for sputtered thin films.

    PubMed

    Chang, Keke; Music, Denis; To Baben, Moritz; Lange, Dennis; Bolvardi, Hamid; Schneider, Jochen M

    2016-01-01

    A method to model the metastable phase formation in the Cu-W system based on the critical surface diffusion distance has been developed. The driver for the formation of a second phase is the critical diffusion distance which is dependent on the solubility of W in Cu and on the solubility of Cu in W. Based on comparative theoretical and experimental data, we can describe the relationship between the solubilities and the critical diffusion distances in order to model the metastable phase formation. Metastable phase formation diagrams for Cu-W and Cu-V thin films are predicted and validated by combinatorial magnetron sputtering experiments. The correlative experimental and theoretical research strategy adopted here enables us to efficiently describe the relationship between the solubilities and the critical diffusion distances in order to model the metastable phase formation during magnetron sputtering.

  15. Skin barrier structure and function: the single gel phase model.

    PubMed

    Norlén, L

    2001-10-01

    A new model for the structure and function of the mammalian skin barrier is postulated. It is proposed that the skin barrier, i.e., the intercellular lipid within the stratum corneum, exists as a single and coherent lamellar gel phase. This membrane structure is stabilized by the very particular lipid composition and lipid chain length distributions of the stratum corneum intercellular space and has virtually no phase boundaries. The intact, i.e., unperturbed, single and coherent lamellar gel phase is proposed to be mainly located at the lower half of stratum corneum. Further up, crystalline segregation and phase separation may occur as a result of the desquamation process. The single gel phase model differs significantly from earlier models in that it predicts that no phase separation, neither between liquid crystalline and gel phases nor between different crystalline phases with hexagonal and orthorhombic chain packing, respectively, is present in the unperturbed barrier structure. The new skin barrier model may explain: (i) the measured water permeability of stratum corneum; (ii) the particular lipid composition of the stratum corneum intercellular space; (iii) the absence of swelling of the stratum corneum intercellular lipid matrix upon hydration; and (iv) the simultaneous presence of hexagonal and orthorhombic hydrocarbon chain packing of the stratum corneum intercellular lipid matrix at physiologic temperatures. Further, the new model is consistent with skin barrier formation according to the membrane folding model of Norlén (2001). This new theoretical model could fully account for the extraordinary barrier capacity of mammalian skin and is hereafter referred to as the single gel phase model.

  16. Intercomparison of the Cloud Water Phase among Global Climate Models

    SciTech Connect

    Komurcu, Muge; Storelvmo, Trude; Tan, Ivy; Lohmann, U.; Yun, Yuxing; Penner, Joyce E.; Wang, Yong; Liu, Xiaohong; Takemura, T.

    2014-03-27

    Mixed-phase clouds (clouds that consist of both cloud droplets and ice crystals) are frequently present in the Earth’s atmosphere and influence the Earth’s energy budget through their radiative properties, which are highly dependent on the cloud water phase. In this study, the phase partitioning of cloud water is compared among six global climate models (GCMs) and with Cloud and Aerosol Lidar with Orthogonal Polarization retrievals. It is found that the GCMs predict vastly different distributions of cloud phase for a given temperature, and none of them are capable of reproducing the spatial distribution or magnitude of the observed phase partitioning. While some GCMs produced liquid water paths comparable to satellite observations, they all failed to preserve sufficient liquid water at mixed-phase cloud temperatures. Our results suggest that validating GCMs using only the vertically integrated water contents could lead to amplified differences in cloud radiative feedback. The sensitivity of the simulated cloud phase in GCMs to the choice of heterogeneous ice nucleation parameterization is also investigated. The response to a change in ice nucleation is quite different for each GCM, and the implementation of the same ice nucleation parameterization in all models does not reduce the spread in simulated phase among GCMs. The results suggest that processes subsequent to ice nucleation are at least as important in determining phase and should be the focus of future studies aimed at understanding and reducing differences among the models.

  17. Finite-element model for phase-change recording

    NASA Astrophysics Data System (ADS)

    Brusche, J. H.; Segal, A.; Urbach, H. P.

    2005-04-01

    The finite-element method is applied to model phase-change recording in a grooved recording stack. A rigorous model for the scattering of a three-dimensional focused spot by a one-dimensional periodic grating is used to determine the absorbed light in a three-dimensional region inside the phase-change layer. The optical model is combined with a three-dimensional thermal model to compute the temperature distribution. Land and groove recording and polarization dependence are studied, and the model is applied to the Blu-ray Disc.

  18. Multi-phase-field model for surface and phase-boundary diffusion

    NASA Astrophysics Data System (ADS)

    Schiedung, Raphael; Kamachali, Reza Darvishi; Steinbach, Ingo; Varnik, Fathollah

    2017-07-01

    The multi-phase-field approach is generalized to treat capillarity-driven diffusion parallel to the surfaces and phase boundaries, i.e., the boundaries between a condensed phase and its vapor and the boundaries between two or multiple condensed phases. The effect of capillarity is modeled via curvature dependence of the chemical potential whose gradient gives rise to diffusion. The model is used to study thermal grooving on the surface of a polycrystalline body. Decaying oscillations of the surface profile during thermal grooving, postulated by Hillert long ago but reported only in few studies so far, are observed and discussed. Furthermore, annealing of multi-nanoclusters on a deformable free surface is investigated using the proposed model. Results of these simulations suggest that the characteristic craterlike structure with an elevated perimeter, observed in recent experiments, is a transient nonequilibrium state during the annealing process.

  19. Equivalent-circuit modeling of a MEMS phase detector for phase-locked loop applications

    NASA Astrophysics Data System (ADS)

    Han, Juzheng; Liao, Xiaoping

    2016-05-01

    This paper presents an equivalent-circuit model of a MEMS phase detector and deals with its application in phase-locked loops (PLLs). Due to the dc voltage output of the MEMS phase detector, the low-pass filter which is essential in a conventional PLL can be omitted. Thus, the layout area can be miniaturized and the consumed power can be saved. The signal transmission inside the phase detector is realized in circuit model by waveguide modules while the electric-thermal-electric conversion is illustrated in circuit term based on analogies between thermal and electrical variables. Losses are taken into consideration in the modeling. Measurement verifications for the phase detector model are conducted at different input powers 11, 14 and 17 dBm at 10 GHz. The maximum discrepancies between the simulated and measured results are 0.14, 0.42 and 1.13 mV, respectively. A new structure of PLL is constructed by connecting the presented model directly to a VCO module in the simulation platform. It allows to model the transient behaviors of the PLL at both locked and out of lock conditions. The VCO output frequency is revealed to be synchronized with the reference frequency within the hold range. All the modeling and simulation are performed in Advanced Design System (ADS) software.

  20. Phase transitions in simplified models with long-range interactions

    NASA Astrophysics Data System (ADS)

    Rocha Filho, T. M.; Amato, M. A.; Mello, B. A.; Figueiredo, A.

    2011-10-01

    We study the origin of phase transitions in several simplified models with long-range interactions. For the self-gravitating ring model, we are unable to observe a possible phase transition predicted by Nardini and Casetti [Phys. Rev. EPLEEE81539-375510.1103/PhysRevE.80.060103 80, 060103R (2009).] from an energy landscape analysis. Instead we observe a sharp, although without any nonanalyticity, change from a core-halo to a core-only configuration in the spatial distribution functions for low energies. By introducing a different class of solvable simplified models without any critical points in the potential energy we show that a behavior similar to the thermodynamics of the ring model is obtained, with a first-order phase transition from an almost homogeneous high-energy phase to a clustered phase and the same core-halo to core configuration transition at lower energies. We discuss the origin of these features for the simplified models and show that the first-order phase transition comes from the maximization of the entropy of the system as a function of energy and an order parameter, as previously discussed by Hahn and Kastner [Phys. Rev. EPLEEE81539-375510.1103/PhysRevE.72.056134 72, 056134 (2005); Eur. Phys. J. BEPJBFY1434-602810.1140/epjb/e2006-00100-7 50, 311 (2006)], which seems to be the main mechanism causing phase transitions in long-range interacting systems.

  1. Geometrical Model of the Tetragonal BPX Blue Phase

    NASA Astrophysics Data System (ADS)

    Pansu, B.

    1995-04-01

    Crystals of BP1 and BP2 blue phases exhibit different crystalline structures under sufficiently high electric field. When the dielectric anisotropy is positive, the same tetragonal phase, called BPX, has been observed when the field is applied, either along a two-fold axis of the BP1 phase, or along a four-fold axis of the BP2 phase. With the help of the geometrical models of cubic blue phases deduced from the analogy with the cubic lyotropic phases, we propose in this paper a geometrical model of the BPX phase and a mechanism for the transformations of BP1 and BP2 into BPX. L'application d'un champ électrique suffisamment intense sur des monocristaux de phases bleues BP1 et BP2 provoque l'apparition de nouvelles structures cristallines. Notamment, une même phase BPX à symétrie tétragonale a été observée quand le champ est dirigé suivant un axe d'ordre 2 de la BP1 ou un axe d'ordre 4 de la BP2, ceci quand l'anisotropie diélectrique est positive. A partir de modèles géométriques des phases bleues basés sur l'analogie avec les phases cubiques lyotropes, nous proposons un modèle géométrique de la phase BPX et un mécanisme de transformation des phases bleues BP1 et BP2 en BPX.

  2. A model for heterogeneous materials including phase transformations

    NASA Astrophysics Data System (ADS)

    Addessio, F. L.; Clements, B. E.; Williams, T. O.

    2005-04-01

    A model is developed for particulate composites, which includes phase transformations in one or all of the constituents. The model is an extension of the method of cells formalism. Representative simulations for a single-phase, brittle particulate (SiC) embedded in a ductile material (Ti), which undergoes a solid-solid phase transformation, are provided. Also, simulations for a tungsten heavy alloy (WHA) are included. In the WHA analyses a particulate composite, composed of tungsten particles embedded in a tungsten-iron-nickel alloy matrix, is modeled. A solid-liquid phase transformation of the matrix material is included in the WHA numerical calculations. The example problems also demonstrate two approaches for generating free energies for the material constituents. Simulations for volumetric compression, uniaxial strain, biaxial strain, and pure shear are used to demonstrate the versatility of the model.

  3. Characterization and Computational Modeling of Minor Phases in Alloy LSHR

    NASA Technical Reports Server (NTRS)

    Jou, Herng-Jeng; Olson, Gregory; Gabb, Timothy; Garg, Anita; Miller, Derek

    2012-01-01

    The minor phases of powder metallurgy disk superalloy LSHR were studied. Samples were consistently heat treated at three different temperatures for long times to approach equilibrium. Additional heat treatments were also performed for shorter times, to assess minor phase kinetics in non-equilibrium conditions. Minor phases including MC carbides, M23C6 carbides, M3B2 borides, and sigma were identified. Their average sizes and total area fractions were determined. CALPHAD thermodynamics databases and PrecipiCalc(TradeMark), a computational precipitation modeling tool, were employed with Ni-base thermodynamics and diffusion databases to model and simulate the phase microstructural evolution observed in the experiments with an objective to identify the model limitations and the directions of model enhancement.

  4. Thermodynamics and phase transitions in the Overhauser model

    SciTech Connect

    Duffield, N.G.; Pule, J.V.

    1989-01-01

    The authors analyze the thermodynamics of the Overhauser model and demonstrate rigorously the existence of a phase transition. This is achieved by extending techniques previously developed to treat the BCS model in the quasi-spin formulation. Additionally, they compare the thermodynamics of the quasi-spin and full-trace BCS models. The results are identical up to a temperature rescaling.

  5. Thermal phase transition for some spin-boson models

    NASA Astrophysics Data System (ADS)

    Aparicio Alcalde, M.; Pimentel, B. M.

    2013-09-01

    In this work we study two different spin-boson models. Such models are generalizations of the Dicke model, it means they describe systems of N identical two-level atoms coupled to a single-mode quantized bosonic field, assuming the rotating wave approximation. In the first model, we consider the wavelength of the bosonic field to be of the order of the linear dimension of the material composed of the atoms, therefore we consider the spatial sinusoidal form of the bosonic field. The second model is the Thompson model, where we consider the presence of phonons in the material composed of the atoms. We study finite temperature properties of the models using the path integral approach and functional methods. In the thermodynamic limit, N→∞, the systems exhibit phase transitions from normal to superradiant phase at some critical values of temperature and coupling constant. We find the asymptotic behavior of the partition functions and the collective spectrums of the systems in the normal and the superradiant phases. We observe that the collective spectrums have zero energy values in the superradiant phases, corresponding to the Goldstone mode associated to the continuous symmetry breaking of the models. Our analysis and results are valid in the limit of zero temperature β→∞, where the models exhibit quantum phase transitions.

  6. Role of biofilms in sorptive removal of steroidal hormones and 4-nonylphenol compounds from streams

    USGS Publications Warehouse

    Writer, Jeffrey H.; Ryan, Joseph N.; Barber, Larry B.

    2011-01-01

    Stream biofilms play an important role in geochemical processing of organic matter and nutrients, however, the significance of this matrix in sorbing trace organic contaminants is less understood. This study focused on the role of stream biofilms in sorbing steroidal hormones and 4-nonylphenol compounds from surface waters using biofilms colonized in situ on artificial substrata and subsequently transferred to the laboratory for controlled batch sorption experiments. Steroidal hormones and 4-nonylphenol compounds readily sorb to stream biofilms as indicated by organic matter partition coefficients (Kom, L kg–1) for 17β-estradiol (102.5–2.8 L kg–1), 17α-ethynylestradiol (102.5–2.9 L kg–1), 4-nonylphenol (103.4–4.6 L kg–1), 4-nonylphenolmonoethoxylate (103.5–4.0 L kg–1), and 4-nonylphenoldiethoxylate (103.9–4.3 L kg–1). Experiments using water quality differences to induce changes in the relative composition of periphyton and heterotrophic bacteria in the stream biofilm did not significantly affect the sorptive properties of the stream biofilm, providing additional evidence that stream biofilms will sorb trace organic compounds under of variety of environmental conditions. Because sorption of the target compounds to stream biofilms was linearly correlated with organic matter content, hydrophobic partition into organic matter appears to be the dominant mechanism. An analysis of 17β-estradiol and 4-nonylphenol hydrophobic partition into water, biofilm, sediment, and dissolved organic matter matrices at mass/volume ratios typical of smaller rivers showed that the relative importance of the stream biofilm as a sorptive matrix was comparable to bed sediments. Therefore, stream biofilms play a primary role in attenuating these compounds in surface waters. Because the stream biofilm represents the base of the stream ecosystem, accumulation of steroidal hormones and 4-nonylphenol compounds in the stream biofilm may be an exposure pathway for

  7. Executive summary, aerothermal modeling program, phase 1

    NASA Technical Reports Server (NTRS)

    Srinivasan, R.; Reynolds, R.; Bail, I.; Berry, R.; Johnson, K.; Mongia, H.

    1983-01-01

    Submodels used in the combustor analytical models that were successfully used in designing advanced technology combustors were assessed. Specific recommendations for further improvement of model accuracy for combustor design purposes were made. Based upon an exhaustive literature survey, a number of test cases were selected to assess accuracy of submodels of turbulence, turbulence/chemistry interaction, spray combustion, and dilution jet mixing processes within a confined cross-stream. These test cases included simple flows and complex flows with and without swirl. Nonrecirculating and recirculating, and nonreactive and reactive flows were investigated. It was concluded that the current models give qualitative trends for the recirculating secondary flows (as encountered in a gas turbine combustor primary zone), but the predictions are good for the dilution zone.

  8. Determination of off-flavor compounds, 2-methylisoborneol and geosmin, in salmon fillets using stir bar sorptive extraction-thermal desorption coupled with gas chromatography-mass spectrometry.

    PubMed

    Ruan, E D; Aalhus, J L; Summerfelt, S T; Davidson, J; Swift, B; Juárez, M

    2013-12-20

    A sensitive and solvent-less method for the determination of musty and earthy off-flavor compounds, 2-methylisoborneol (MIB) and geosmin (GSM), in salmon tissue was developed using stir bar sorptive extraction-thermal desorption coupled with gas chromatography-mass spectrometry (SBSE-TD-GCMS). MIB and GSM were solid phase extracted using polydimethylsiloxane (PDMS) coated stir bars, analyzed by gas chromatography, and detected in full scan mode of mass selective detector (MSD). Using this method, the calibration curves of MIB and GSM were linear in the range of 0.3-100ng/L, with a correlation coefficient above 0.999 and RSDs less than 4% (n=4). The limit of detection (LOD, S/N=3, n=6) and limit of quantification (LOQ, S/N=10, n=6) of MIB and GSM were both ∼0.3 and 1ng/L, respectively. The recoveries of MIB and GSM were 22% and 29% by spike in 30ng/L standard compounds, 23% and 30% by spike-in 100ng/L standard compounds in salmon tissue samples with good precision (<8% of RSDs, n=6), respectively. The recoveries of MIB and GSM were better than reported methodologies using SPME fibres (<10%) in fish tissue samples. This method was successfully applied to monitor and characterize depurated salmon fillet samples (0, 3, 6 and 10 days).

  9. Simultaneous determination of parabens and synthetic musks in water by stir-bar sorptive extraction and thermal desorption-gas chromatography-mass spectrometry.

    PubMed

    Ramírez, Noelia; Borrull, Francesc; Marcé, Rosa Maria

    2012-02-01

    This study focuses on a method for simultaneously determining personal care products in a wide range of polarities in different water matrices. The method is based on stir-bar sorptive extraction followed by thermal desorption-gas chromatography-mass spectrometry. Prior to extraction, the parabens were acetylated to improve their affinity for the polydimethylsiloxane phase of the stir bar. The method showed good linearity, repeatability and reproducibility between days for all compounds and limits of detection at low ng/L levels (between 0.02 and 0.3 ng/L). The proposed method is also environmentally friendly, because it does not use organic solvents, and reduces the risk of external pollution, due to the minimal manipulation of the sample required. The method developed was successfully applied for the analysis of personal care products in different kinds of water matrices: influents and effluents of urban and industrial wastewater treatment plants, effluents of a reverse osmosis treatment plant and river waters. The influents of urban treatment plants generally showed the highest values for synthetic musks, with concentrations of up to 2219 ng/L of galaxolide, whereas the highest concentrations of parabens were detected in the industrial treatment plants influents.

  10. Multi-residue off-flavour profiling in wine using stir bar sorptive extraction-thermal desorption-gas chromatography-mass spectrometry.

    PubMed

    Franc, Céline; David, Frank; de Revel, Gilles

    2009-04-10

    A multi-residue method (MRM) for the detection and quantification of eight compounds responsible for off-flavours in wine using stir bar sorptive extraction (SBSE) followed by thermal desorption (TD) and gas chromatography-mass spectrometry (GC-MS) analysis is presented. The extraction and desorption conditions were optimised in order to get the best compromise for the simultaneous analysis of the eight target solutes, belonging to different chemical classes. The analytical conditions enable the quantification of the solutes below their respective organoleptic perception thresholds in wine. The method displayed good linearity over the concentration ranges explored in wine as well as excellent repeatability (RSD below 6%) and good reproducibility (RSD below 24%). The developed methodology was applied to the analysis of several wines and showed good agreement with the results collected with headspace solid-phase microextraction (HS-SPME) or liquid-liquid extraction (LLE) followed by GC-MS or electron capture detection (ECD). Good correlation was also found between the analytical and sensory results.

  11. Phase field modeling of flexoelectricity in solid dielectrics

    NASA Astrophysics Data System (ADS)

    Chen, H. T.; Zhang, S. D.; Soh, A. K.; Yin, W. Y.

    2015-07-01

    A phase field model is developed to study the flexoelectricity in nanoscale solid dielectrics, which exhibit both structural and elastic inhomogeneity. The model is established for an elastic homogeneous system by taking into consideration all the important non-local interactions, such as electrostatic, elastic, polarization gradient, as well as flexoelectric terms. The model is then extended to simulate a two-phase system with strong elastic inhomogeneity. Both the microscopic domain structures and the macroscopic effective piezoelectricity are thoroughly studied using the proposed model. The results obtained show that the largest flexoelectric induced polarization exists at the interface between the matrix and the inclusion. The effective piezoelectricity is greatly influenced by the inclusion size, volume fraction, elastic stiffness, and the applied stress. The established model in the present study can provide a fundamental framework for computational study of flexoelectricity in nanoscale solid dielectrics, since various boundary conditions can be easily incorporated into the phase field model.

  12. Dynamical phase space from an SO (d ,d ) matrix model

    NASA Astrophysics Data System (ADS)

    Chatzistavrakidis, Athanasios

    2014-12-01

    It is shown that a matrix model with SO (d ,d ) global symmetry is derived from a generalized Yang-Mills theory on the standard Courant algebroid. This model keeps all the positive features of the well-studied type IIB matrix model, and it has many additional welcome properties. We show that it not only captures the dynamics of spacetime, but it should be associated with the dynamics of phase space. This is supported by a large set of classical solutions of its equations of motion, which corresponds to phase spaces of noncommutative curved manifolds and points to a new mechanism of emergent gravity. The model possesses a symmetry that exchanges positions and momenta, in analogy to quantum mechanics. It is argued that the emergence of phase space in the model is an essential feature for the investigation of the precise relation of matrix models to string theory and quantum gravity.

  13. Models for a liquid-liquid phase transition

    NASA Astrophysics Data System (ADS)

    Buldyrev, S. V.; Franzese, G.; Giovambattista, N.; Malescio, G.; Sadr-Lahijany, M. R.; Scala, A.; Skibinsky, A.; Stanley, H. E.

    2002-02-01

    We use molecular dynamics simulations to study two- and three-dimensional models with the isotropic double-step potential which in addition to the hard core has a repulsive soft core of larger radius. Our results indicate that the presence of two characteristic repulsive distances (hard core and soft core) is sufficient to explain liquid anomalies and a liquid-liquid phase transition, but these two phenomena may occur independently. Thus liquid-liquid transitions may exist in systems like liquid metals, regardless of the presence of the density anomaly. For 2D, we propose a model with a specific set of hard core and soft core parameters, that qualitatively reproduces the phase diagram and anomalies of liquid water. We identify two solid phases: a square crystal (high density phase), and a triangular crystal (low density phase) and discuss the relation between the anomalies of liquid and the polymorphism of the solid. Similarly to real water, our 2D system may have the second critical point in the metastable liquid phase beyond the freezing line. In 3D, we find several sets of parameters for which two fluid-fluid phase transition lines exist: the first line between gas and liquid and the second line between high-density liquid (HDL) and low-density liquid (LDL). In all cases, the LDL phase shows no density anomaly in 3D. We relate the absence of the density anomaly with the positive slope of the LDL-HDL phase transition line.

  14. Quantitative phase-field modeling for boiling phenomena

    NASA Astrophysics Data System (ADS)

    Badillo, Arnoldo

    2012-10-01

    A phase-field model is developed for quantitative simulation of bubble growth in the diffusion-controlled regime. The model accounts for phase change and surface tension effects at the liquid-vapor interface of pure substances with large property contrast. The derivation of the model follows a two-fluid approach, where the diffuse interface is assumed to have an internal microstructure, defined by a sharp interface. Despite the fact that phases within the diffuse interface are considered to have their own velocities and pressures, an averaging procedure at the atomic scale, allows for expressing all the constitutive equations in terms of mixture quantities. From the averaging procedure and asymptotic analysis of the model, nonconventional terms appear in the energy and phase-field equations to compensate for the variation of the properties across the diffuse interface. Without these new terms, no convergence towards the sharp-interface model can be attained. The asymptotic analysis also revealed a very small thermal capillary length for real fluids, such as water, that makes impossible for conventional phase-field models to capture bubble growth in the millimeter range size. For instance, important phenomena such as bubble growth and detachment from a hot surface could not be simulated due to the large number of grids points required to resolve all the scales. Since the shape of the liquid-vapor interface is primarily controlled by the effects of an isotropic surface energy (surface tension), a solution involving the elimination of the curvature from the phase-field equation is devised. The elimination of the curvature from the phase-field equation changes the length scale dominating the phase change from the thermal capillary length to the thickness of the thermal boundary layer, which is several orders of magnitude larger. A detailed analysis of the phase-field equation revealed that a split of this equation into two independent parts is possible for system sizes

  15. Cirrus Parcel Model Comparison Project. Phase 1

    NASA Technical Reports Server (NTRS)

    Lin, Ruei-Fong; Starr, David O'C.; DeMott, Paul J.; Cotton, Richard; Jensen, Eric; Sassen, Kenneth

    2000-01-01

    The Cirrus Parcel Model Comparison (CPMC) is a project of the GEWEX Cloud System Study Working Group on Cirrus Cloud Systems (GCSS WG2). The primary goal of this project is to identify cirrus model sensitivities to the state of our knowledge of nucleation and microphysics. Furthermore, the common ground of the findings may provide guidelines for models with simpler cirrus microphysics modules. We focus on the nucleation regimes of the warm (parcel starting at -40 C and 340 hPa) and cold (-60 C and 170 hPa) cases studied in the GCSS WG2 Idealized Cirrus Model Comparison Project. Nucleation and ice crystal growth were forced through an externally imposed rate of lift and consequent adiabatic cooling. The background haze particles are assumed to be lognormally-distributed H2SO4 particles. Only the homogeneous nucleation mode is allowed to form ice crystals in the HN-ONLY runs; all nucleation modes are switched on in the ALL-MODE runs. Participants were asked to run the HN-lambda-fixed runs by setting lambda = 2 (lambda is further discussed in section 2) or tailoring the nucleation rate calculation in agreement with lambda = 2 (exp 1). The depth of parcel lift (800 m) was set to assure that parcels underwent complete transition through the nucleation regime to a stage of approximate equilibrium between ice mass growth and vapor supplied by the specified updrafts.

  16. Missouri River System Analysis Model. Phase 1

    DTIC Science & Technology

    1991-02-01

    has developed such an interface for AQUATOOL , his reservoir system model. This interface uses the graphical interface tools of MS-Windows 3.0. Prof...inferred from the graphical representation. Both also feature "fill in the blanks" forms for specification of pertinent data. Working copies of AQUATOOL and

  17. Implementing the Ecosystem Model: Phase II.

    ERIC Educational Resources Information Center

    Schuh, John H.

    1978-01-01

    The ecosystem model was used to assess student perceptions of certain aspects of residential life at a large university. Over 70 percent of questionnaires were returned. From the data, aspects of the environment were changed according to student recommendations. A great need for more information communication was found. (RPG)

  18. Phase transitions in models of human cooperation

    NASA Astrophysics Data System (ADS)

    Perc, Matjaž

    2016-08-01

    If only the fittest survive, why should one cooperate? Why should one sacrifice personal benefits for the common good? Recent research indicates that a comprehensive answer to such questions requires that we look beyond the individual and focus on the collective behavior that emerges as a result of the interactions among individuals, groups, and societies. Although undoubtedly driven also by culture and cognition, human cooperation is just as well an emergent, collective phenomenon in a complex system. Nonequilibrium statistical physics, in particular the collective behavior of interacting particles near phase transitions, has already been recognized as very valuable for understanding counterintuitive evolutionary outcomes. However, unlike pairwise interactions among particles that typically govern solid-state physics systems, interactions among humans often involve group interactions, and they also involve a larger number of possible states even for the most simplified description of reality. Here we briefly review research done in the realm of the public goods game, and we outline future research directions with an emphasis on merging the most recent advances in the social sciences with methods of nonequilibrium statistical physics. By having a firm theoretical grip on human cooperation, we can hope to engineer better social systems and develop more efficient policies for a sustainable and better future.

  19. Modified phase-field-crystal model for solid-liquid phase transitions

    NASA Astrophysics Data System (ADS)

    Guo, Can; Wang, Jincheng; Wang, Zhijun; Li, Junjie; Guo, Yaolin; Tang, Sai

    2015-07-01

    A modified phase-field-crystal (PFC) model is proposed to describe solid-liquid phase transitions by reconstructing the correlation function. The effects of fitting parameters of our modified PFC model on the bcc-liquid phase diagram, numerical stability, and solid-liquid interface properties during planar interface growth are examined carefully. The results indicate that the increase of the correlation function peak width at k =km will enhance the stability of the ordered phase, while the increase of peak height at k =0 will narrow the two-phase coexistence region. The third-order term in the free-energy function and the short wave-length of the correlation function have significant influences on the numerical stability of the PFC model. During planar interface growth, the increase of peak width at k =km will decrease the interface width and the velocity coefficient C , but increase the anisotropy of C and the interface free energy. Finally, the feasibility of the modified phase-field-crystal model is demonstrated with a numerical example of three-dimensional dendritic growth of a body-centered-cubic structure.

  20. A fracture mechanics study of the phase separating planar electrodes: Phase field modeling and analytical results

    NASA Astrophysics Data System (ADS)

    Haftbaradaran, H.; Maddahian, A.; Mossaiby, F.

    2017-05-01

    It is well known that phase separation could severely intensify mechanical degradation and expedite capacity fading in lithium-ion battery electrodes during electrochemical cycling. Experiments have frequently revealed that such degradation effects could be substantially mitigated via reducing the electrode feature size to the nanoscale. The purpose of this work is to present a fracture mechanics study of the phase separating planar electrodes. To this end, a phase field model is utilized to predict how phase separation affects evolution of the solute distribution and stress profile in a planar electrode. Behavior of the preexisting flaws in the electrode in response to the diffusion induced stresses is then examined via computing the time dependent stress intensity factor arising at the tip of flaws during both the insertion and extraction half-cycles. Further, adopting a sharp-interphase approximation of the system, a critical electrode thickness is derived below which the phase separating electrode becomes flaw tolerant. Numerical results of the phase field model are also compared against analytical predictions of the sharp-interphase model. The results are further discussed with reference to the available experiments in the literature. Finally, some of the limitations of the model are cautioned.

  1. Modified phase-field-crystal model for solid-liquid phase transitions.

    PubMed

    Guo, Can; Wang, Jincheng; Wang, Zhijun; Li, Junjie; Guo, Yaolin; Tang, Sai

    2015-07-01

    A modified phase-field-crystal (PFC) model is proposed to describe solid-liquid phase transitions by reconstructing the correlation function. The effects of fitting parameters of our modified PFC model on the bcc-liquid phase diagram, numerical stability, and solid-liquid interface properties during planar interface growth are examined carefully. The results indicate that the increase of the correlation function peak width at k=k(m) will enhance the stability of the ordered phase, while the increase of peak height at k=0 will narrow the two-phase coexistence region. The third-order term in the free-energy function and the short wave-length of the correlation function have significant influences on the numerical stability of the PFC model. During planar interface growth, the increase of peak width at k=k(m) will decrease the interface width and the velocity coefficient C, but increase the anisotropy of C and the interface free energy. Finally, the feasibility of the modified phase-field-crystal model is demonstrated with a numerical example of three-dimensional dendritic growth of a body-centered-cubic structure.

  2. Lattice Boltzmann modeling of three-phase incompressible flows

    NASA Astrophysics Data System (ADS)

    Liang, H.; Shi, B. C.; Chai, Z. H.

    2016-01-01

    In this paper, based on multicomponent phase-field theory we intend to develop an efficient lattice Boltzmann (LB) model for simulating three-phase incompressible flows. In this model, two LB equations are used to capture the interfaces among three different fluids, and another LB equation is adopted to solve the flow field, where a new distribution function for the forcing term is delicately designed. Different from previous multiphase LB models, the interfacial force is not used in the computation of fluid velocity, which is more reasonable from the perspective of the multiscale analysis. As a result, the computation of fluid velocity can be much simpler. Through the Chapman-Enskog analysis, it is shown that the present model can recover exactly the physical formulations for the three-phase system. Numerical simulations of extensive examples including two circular interfaces, ternary spinodal decomposition, spreading of a liquid lens, and Kelvin-Helmholtz instability are conducted to test the model. It is found that the present model can capture accurate interfaces among three different fluids, which is attributed to its algebraical and dynamical consistency properties with the two-component model. Furthermore, the numerical results of three-phase flows agree well with the theoretical results or some available data, which demonstrates that the present LB model is a reliable and efficient method for simulating three-phase flow problems.

  3. Lattice Boltzmann modeling of three-phase incompressible flows.

    PubMed

    Liang, H; Shi, B C; Chai, Z H

    2016-01-01

    In this paper, based on multicomponent phase-field theory we intend to develop an efficient lattice Boltzmann (LB) model for simulating three-phase incompressible flows. In this model, two LB equations are used to capture the interfaces among three different fluids, and another LB equation is adopted to solve the flow field, where a new distribution function for the forcing term is delicately designed. Different from previous multiphase LB models, the interfacial force is not used in the computation of fluid velocity, which is more reasonable from the perspective of the multiscale analysis. As a result, the computation of fluid velocity can be much simpler. Through the Chapman-Enskog analysis, it is shown that the present model can recover exactly the physical formulations for the three-phase system. Numerical simulations of extensive examples including two circular interfaces, ternary spinodal decomposition, spreading of a liquid lens, and Kelvin-Helmholtz instability are conducted to test the model. It is found that the present model can capture accurate interfaces among three different fluids, which is attributed to its algebraical and dynamical consistency properties with the two-component model. Furthermore, the numerical results of three-phase flows agree well with the theoretical results or some available data, which demonstrates that the present LB model is a reliable and efficient method for simulating three-phase flow problems.

  4. Single-phase-field model of stepped surfaces.

    PubMed

    Castro, M; Hernández-Machado, A; Cuerno, R

    2009-02-01

    We formulate a phase-field description of step dynamics on vicinal surfaces that makes use of a single dynamical field, at variance with previous analogous works in which two coupled fields are employed, namely, a phase-field proper plus the physical adatom concentration. Within an asymptotic sharp interface limit, our formulation is shown to retrieve the standard Burton-Cabrera-Frank model in the general case of asymmetric attachment coefficients (Ehrlich-Schwoebel effect). We confirm our analytical results by means of numerical simulations of our phase-field model. Our present formulation seems particularly well adapted to generalization when additional physical fields are required.

  5. Two-phase-flow models and their limitations

    SciTech Connect

    Ishii, M.; Kocamustafaogullari, G.

    1982-01-01

    An accurate prediction of transient two-phase flow is essential to safety analyses of nuclear reactors under accident conditions. The fluid flow and heat transfer encountered are often extremely complex due to the reactor geometry and occurrence of transient two-phase flow. Recently considerable progresses in understanding and predicting these phenomena have been made by a combination of rigorous model development, advanced computational techniques, and a number of small and large scale supporting experiments. In view of their essential importance, the foundation of various two-phase-flow models and their limitations are discussed in this paper.

  6. Nonequilibrium phase transitions in isotropic Ashkin-Teller model

    NASA Astrophysics Data System (ADS)

    Akıncı, Ümit

    2017-03-01

    Dynamic behavior of an isotropic Ashkin-Teller model in the presence of a periodically oscillating magnetic field has been analyzed by means of the mean field approximation. The dynamic equation of motion has been constructed with the help of a Glauber type stochastic process and solved for a square lattice. After defining the possible dynamical phases of the system, phase diagrams have been given and the behavior of the hysteresis loops has been investigated in detail. The hysteresis loop for specific order parameter of isotropic Ashkin-Teller model has been defined and characteristics of this loop in different dynamical phases have been given.

  7. Computation of drying stresses in red oak using equilibrium and non-equilibrium creep models

    SciTech Connect

    Park, J.H.; Kyanka, G.H.; Smith, W.B.

    1995-12-31

    A comprehensive model which shows the development of drying stresses in red oak is presented. The elastic, visco-elastic and mechano-sorptive mechanisms of strain behavior are all included. The results show the dominant effects of mechano-sorptive creep on stress relaxation and give insights on the effects of temperature on stress. Some of the results indicate that model has value for people who are involved with commerical drying systems.

  8. Cupola modeling research: Phase 2 (Year one), Final report

    SciTech Connect

    Not Available

    1991-11-20

    Objective was to develop a mathematical model of the cupola furnace (cast iron production) in on-line and off-line process control and optimization. In Phase I, the general structure of the heat transfer, fluid flow, and chemical models were laid out, providing reasonable descriptions of cupola behavior with a one-dimensional representation. Work was also initiated on a two-dimensional model. Phase II was focused on perfecting the one-dimensional model. The contributions include these from MIT, Michigan University, and GM.

  9. Comparative assessment of three-phase oil relative permeability models

    NASA Astrophysics Data System (ADS)

    Ranaee, Ehsan; Riva, Monica; Porta, Giovanni M.; Guadagnini, Alberto

    2016-07-01

    We assess the ability of 11 models to reproduce three-phase oil relative permeability (kro) laboratory data obtained in a water-wet sandstone sample. We do so by considering model performance when (i) solely two-phase data are employed to render predictions of kro and (ii) two and three-phase data are jointly used for model calibration. In the latter case, a Maximum Likelihood (ML) approach is used to estimate model parameters. The tested models are selected among (i) classical models routinely employed in practical applications and implemented in commercial reservoir software and (ii) relatively recent models which are considered to allow overcoming some drawbacks of the classical formulations. Among others, the latter set of models includes the formulation recently proposed by Ranaee et al., which has been shown to embed the critical effects of hysteresis, including the reproduction of oil remobilization induced by gas injection in water-wet media. We employ formal model discrimination criteria to rank models according to their skill to reproduce the observed data and use ML Bayesian model averaging to provide model-averaged estimates (and associated uncertainty bounds) of kro by taking advantage of the diverse interpretive abilities of all models analyzed. The occurrence of elliptic regions is also analyzed for selected models in the framework of the classical fractional flow theory of displacement. Our study confirms that model outcomes based on channel flow theory and classical saturation-weighted interpolation models do not generally yield accurate reproduction of kro data, especially in the regime associated with low oil saturations, where water alternating gas injection (WAG) techniques are usually employed for enhanced oil recovery. This negative feature is not observed in the model of Ranaee et al. (2015) due to its ability to embed key effects of pore-scale phase distributions, such as hysteresis effects and cycle dependency, for modeling kro observed

  10. Modelling the impulsive phase of solar flares

    NASA Astrophysics Data System (ADS)

    Rubio da Costa, F.; Petrosian, V.; Liu, W.; Carlsson, M.

    2013-12-01

    Solar flares are the most energetic events in the solar system. In order to study this sudden release of energy and evaluate the response of the solar chromosphere to the deposition of thermal energy, we simulate the conditions of the solar atmosphere by creating a 1D plane-parallel atmospheric model and analyze the energy transport of a beam of non-thermal electrons that is injected at the top of the coronal loop. This is done using a numerical model which combines the radiative hydrodynamic equations (RADYN code - Carlsson & Stein, 1992) with the calculation of particle acceleration and transport (Flare code - Petrosian & Liu, 2004). With this model, it is for example possible to compare the emission of solar flares in several lines with available observations. The assemblage of high resolution chromospheric flare observations from the IRIS imaging spectrograph makes it an excellent time for this work. We discuss how accelerated particle heating and energy deposition rate are affected by the variation of cut-off energy and flux of non-thermal electrons as well as spectral index and investigate the response of the atmosphere to the acceleration of particles. Our flare simulation treats each atom in non-LTE condition and calculates in detail the transitions between its energy levels. It also assumes an optically thick atmosphere, which is crucial for understanding how energy is transported from the chromosphere deep into the photosphere.

  11. Communication: Phase transitions, criticality, and three-phase coexistence in constrained cell models

    NASA Astrophysics Data System (ADS)

    Nayhouse, Michael; Kwon, Joseph Sang-Il; Orkoulas, G.

    2012-05-01

    In simulation studies of fluid-solid transitions, the solid phase is usually modeled as a constrained system in which each particle is confined to move in a single Wigner-Seitz cell. The constrained cell model has been used in the determination of fluid-solid coexistence via thermodynamic integration and other techniques. In the present work, the phase diagram of such a constrained system of Lennard-Jones particles is determined from constant-pressure simulations. The pressure-density isotherms exhibit inflection points which are interpreted as the mechanical stability limit of the solid phase. The phase diagram of the constrained system contains a critical and a triple point. The temperature and pressure at the critical and the triple point are both higher than those of the unconstrained system due to the reduction in the entropy caused by the single occupancy constraint.

  12. Benchmark problems for numerical implementations of phase field models

    SciTech Connect

    Jokisaari, A. M.; Voorhees, P. W.; Guyer, J. E.; Warren, J.; Heinonen, O. G.

    2016-10-01

    Here, we present the first set of benchmark problems for phase field models that are being developed by the Center for Hierarchical Materials Design (CHiMaD) and the National Institute of Standards and Technology (NIST). While many scientific research areas use a limited set of well-established software, the growing phase field community continues to develop a wide variety of codes and lacks benchmark problems to consistently evaluate the numerical performance of new implementations. Phase field modeling has become significantly more popular as computational power has increased and is now becoming mainstream, driving the need for benchmark problems to validate and verify new implementations. We follow the example set by the micromagnetics community to develop an evolving set of benchmark problems that test the usability, computational resources, numerical capabilities and physical scope of phase field simulation codes. In this paper, we propose two benchmark problems that cover the physics of solute diffusion and growth and coarsening of a second phase via a simple spinodal decomposition model and a more complex Ostwald ripening model. We demonstrate the utility of benchmark problems by comparing the results of simulations performed with two different adaptive time stepping techniques, and we discuss the needs of future benchmark problems. The development of benchmark problems will enable the results of quantitative phase field models to be confidently incorporated into integrated computational materials science and engineering (ICME), an important goal of the Materials Genome Initiative.

  13. Benchmark problems for numerical implementations of phase field models

    DOE PAGES

    Jokisaari, A. M.; Voorhees, P. W.; Guyer, J. E.; ...

    2016-10-01

    Here, we present the first set of benchmark problems for phase field models that are being developed by the Center for Hierarchical Materials Design (CHiMaD) and the National Institute of Standards and Technology (NIST). While many scientific research areas use a limited set of well-established software, the growing phase field community continues to develop a wide variety of codes and lacks benchmark problems to consistently evaluate the numerical performance of new implementations. Phase field modeling has become significantly more popular as computational power has increased and is now becoming mainstream, driving the need for benchmark problems to validate and verifymore » new implementations. We follow the example set by the micromagnetics community to develop an evolving set of benchmark problems that test the usability, computational resources, numerical capabilities and physical scope of phase field simulation codes. In this paper, we propose two benchmark problems that cover the physics of solute diffusion and growth and coarsening of a second phase via a simple spinodal decomposition model and a more complex Ostwald ripening model. We demonstrate the utility of benchmark problems by comparing the results of simulations performed with two different adaptive time stepping techniques, and we discuss the needs of future benchmark problems. The development of benchmark problems will enable the results of quantitative phase field models to be confidently incorporated into integrated computational materials science and engineering (ICME), an important goal of the Materials Genome Initiative.« less

  14. A phase-field model for fracture in biological tissues.

    PubMed

    Raina, Arun; Miehe, Christian

    2016-06-01

    This work presents a recently developed phase-field model of fracture equipped with anisotropic crack driving force to model failure phenomena in soft biological tissues at finite deformations. The phase-field models present a promising and innovative approach to thermodynamically consistent modeling of fracture, applicable to both rate-dependent or rate-independent brittle and ductile failure modes. One key advantage of diffusive crack modeling lies in predicting the complex crack topologies where methods with sharp crack discontinuities are known to suffer. The starting point is the derivation of a regularized crack surface functional that [Formula: see text]-converges to a sharp crack topology for vanishing length-scale parameter. A constitutive balance equation of this functional governs the crack phase-field evolution in a modular format in terms of a crack driving state function. This allows flexibility to introduce alternative stress-based failure criteria, e.g., isotropic or anisotropic, whose maximum value from the deformation history drives the irreversible crack phase field. The resulting multi-field problem is solved by a robust operator split scheme that successively updates a history field, the crack phase field and finally the displacement field in a typical time step. For the representative numerical simulations, a hyperelastic anisotropic free energy, typical to incompressible soft biological tissues, is used which degrades with evolving phase field as a result of coupled constitutive setup. A quantitative comparison with experimental data is provided for verification of the proposed methodology.

  15. Benchmark problems for numerical implementations of phase field models

    SciTech Connect

    Jokisaari, A. M.; Voorhees, P. W.; Guyer, J. E.; Warren, J.; Heinonen, O. G.

    2016-10-01

    Here, we present the first set of benchmark problems for phase field models that are being developed by the Center for Hierarchical Materials Design (CHiMaD) and the National Institute of Standards and Technology (NIST). While many scientific research areas use a limited set of well-established software, the growing phase field community continues to develop a wide variety of codes and lacks benchmark problems to consistently evaluate the numerical performance of new implementations. Phase field modeling has become significantly more popular as computational power has increased and is now becoming mainstream, driving the need for benchmark problems to validate and verify new implementations. We follow the example set by the micromagnetics community to develop an evolving set of benchmark problems that test the usability, computational resources, numerical capabilities and physical scope of phase field simulation codes. In this paper, we propose two benchmark problems that cover the physics of solute diffusion and growth and coarsening of a second phase via a simple spinodal decomposition model and a more complex Ostwald ripening model. We demonstrate the utility of benchmark problems by comparing the results of simulations performed with two different adaptive time stepping techniques, and we discuss the needs of future benchmark problems. The development of benchmark problems will enable the results of quantitative phase field models to be confidently incorporated into integrated computational materials science and engineering (ICME), an important goal of the Materials Genome Initiative.

  16. A Novel Three-Phase Model of Brain Tissue Microstructure

    PubMed Central

    Gevertz, Jana L.; Torquato, Salvatore

    2008-01-01

    We propose a novel biologically constrained three-phase model of the brain microstructure. Designing a realistic model is tantamount to a packing problem, and for this reason, a number of techniques from the theory of random heterogeneous materials can be brought to bear on this problem. Our analysis strongly suggests that previously developed two-phase models in which cells are packed in the extracellular space are insufficient representations of the brain microstructure. These models either do not preserve realistic geometric and topological features of brain tissue or preserve these properties while overestimating the brain's effective diffusivity, an average measure of the underlying microstructure. In light of the highly connected nature of three-dimensional space, which limits the minimum diffusivity of biologically constrained two-phase models, we explore the previously proposed hypothesis that the extracellular matrix is an important factor that contributes to the diffusivity of brain tissue. Using accurate first-passage-time techniques, we support this hypothesis by showing that the incorporation of the extracellular matrix as the third phase of a biologically constrained model gives the reduction in the diffusion coefficient necessary for the three-phase model to be a valid representation of the brain microstructure. PMID:18704170

  17. A novel three-phase model of brain tissue microstructure.

    PubMed

    Gevertz, Jana L; Torquato, Salvatore

    2008-08-15

    We propose a novel biologically constrained three-phase model of the brain microstructure. Designing a realistic model is tantamount to a packing problem, and for this reason, a number of techniques from the theory of random heterogeneous materials can be brought to bear on this problem. Our analysis strongly suggests that previously developed two-phase models in which cells are packed in the extracellular space are insufficient representations of the brain microstructure. These models either do not preserve realistic geometric and topological features of brain tissue or preserve these properties while overestimating the brain's effective diffusivity, an average measure of the underlying microstructure. In light of the highly connected nature of three-dimensional space, which limits the minimum diffusivity of biologically constrained two-phase models, we explore the previously proposed hypothesis that the extracellular matrix is an important factor that contributes to the diffusivity of brain tissue. Using accurate first-passage-time techniques, we support this hypothesis by showing that the incorporation of the extracellular matrix as the third phase of a biologically constrained model gives the reduction in the diffusion coefficient necessary for the three-phase model to be a valid representation of the brain microstructure.

  18. General single phase wellbore flow model

    SciTech Connect

    Ouyang, Liang-Biao; Arbabi, S.; Aziz, K.

    1997-02-05

    A general wellbore flow model, which incorporates not only frictional, accelerational and gravitational pressure drops, but also the pressure drop caused by inflow, is presented in this report. The new wellbore model is readily applicable to any wellbore perforation patterns and well completions, and can be easily incorporated in reservoir simulators or analytical reservoir inflow models. Three dimensionless numbers, the accelerational to frictional pressure gradient ratio R{sub af}, the gravitational to frictional pressure gradient ratio R{sub gf}, and the inflow-directional to accelerational pressure gradient ratio R{sub da}, have been introduced to quantitatively describe the relative importance of different pressure gradient components. For fluid flow in a production well, it is expected that there may exist up to three different regions of the wellbore: the laminar flow region, the partially-developed turbulent flow region, and the fully-developed turbulent flow region. The laminar flow region is located near the well toe, the partially-turbulent flow region lies in the middle of the wellbore, while the fully-developed turbulent flow region is at the downstream end or the heel of the wellbore. Length of each region depends on fluid properties, wellbore geometry and flow rate. As the distance from the well toe increases, flow rate in the wellbore increases and the ratios R{sub af} and R{sub da} decrease. Consequently accelerational and inflow-directional pressure drops have the greatest impact in the toe region of the wellbore. Near the well heel the local wellbore flow rate becomes large and close to the total well production rate, here R{sub af} and R{sub da} are small, therefore, both the accelerational and inflow-directional pressure drops can be neglected.

  19. Thermodynamically Consistent Decoupled Strength Model for Two-Phase Materials with Phase Transistions

    DTIC Science & Technology

    2009-12-01

    calculations within the sample thickness are drawn at equal intervals up to a pre-selected time Tf. The profiles are shown for velocity u , the longitudinal...on the shock wave propagation in iron resulting in alpha-epsilon phase transition, while the strength effects being observed at the same time...constitutive multi-phase modelling of the material response at extreme conditions. Advanced numerical codes are employed, amongst which hydrocodes

  20. Non-equilibrium model of two-phase porous media flow with phase change

    NASA Astrophysics Data System (ADS)

    Cueto-Felgueroso, L.; Fu, X.; Juanes, R.

    2014-12-01

    The efficient simulation of multi-phase multi-component flow through geologic porous media is challenging and computationally intensive, yet quantitative modeling of these processes is essential in engineering and the geosciences. Multiphase flow with phase change and complex phase behavior arises in numerous applications, including enhanced oil recovery, steam injection in groundwater remediation, geologic CO2 storage and enhanced geothermal energy systems. A challenge of multiphase compositional simulation is that the number of existing phases varies with position and time, and thus the number of state variables in the saturation-based conservation laws is a function of space and time. The tasks of phase-state identification and determination of the composition of the different phases are performed assuming local thermodynamic equilibrium. Here we investigate a thermodynamically consistent formulation for non-isothermal two-phase flow, in systems where the hypothesis of instantaneous local equilibrium does not hold. Non-equilibrium effects are important in coarse-scale simulations where the assumption of complete mixing in each gridblock is not realistic. We apply our model to steam injection in water-saturated porous media.

  1. Sorptivity of rocks and soils of the van Genuchten-Mualem type

    SciTech Connect

    Zimmerman, R.W.; Bodvarsson, G.S.

    1991-06-01

    One hydrological process that will have great relevance to the performance of the proposed underground radioactive waste repository at Yucca Mountain, Nevada, is that of the absorption of water from a water-filled fracture into the adjacent unsaturated rock formation. The rate at which water is imbibed by a rock depends on the hydrological properties of the rock and on the initial saturation (or initial capillary suction) of the formation. The hydrological properties that affect imbibition are the relative permeability function and the capillary pressure function. These functions are often collectively referred to as the `characteristic functions` of the porous medium. For one-dimensional absorption, it can be shown that, regardless of the details of the characteristic functions, the total amount of water imbibed by the formation, per unit surface area, will be proportional to the square root of the elapsed time. Hence the ability of a rock or soil to imbibe water can be quantified by a parameter known as the sorptivity S, which is defined such that the cumulative volumetric liquid influx per unit area is given by Q = S{radical}t. The paper discusses the simplification of these characteristic functions of porous medium.

  2. Stir bar sorptive extraction applied to the determination of dicarboximide fungicides in wine.

    PubMed

    Sandra, P; Tienpont, B; Vercammen, J; Tredoux, A; Sandra, T; David, F

    2001-08-31

    The dicarboximide fungicides vinclozolin, iprodione and procymidone were analyzed in white wines using stir bar sorptive extraction (SBSE) in combination with thermal desorption-capillary GC-MS analysis (TD-cGC-MS). The method was optimized using spiked water samples in a concentration range between 0.5 and 100 microg/l. Iprodione was measured as its degradation product 3,5-dichlorophenyl hydantoin. Limits of quantification in the full scan MS mode are 0.5 microg/l for vinclozolin and procymidone and 5 microg/l for iprodione. In the ion monitoring mode, concentrations 100 times lower can be dosed. Because of wine matrix effects on the recoveries, quantification of the target fungicides in wine had to be carried out by standard addition. For the thermolabile iprodione, the accuracy of SBSE-TD-cGC-MS was verified using SBSE followed by liquid desorption and analysis by liquid chromatography-atmospheric pressure chemical ionization mass spectroscopy. Procymidone and iprodione were detected in wines in concentrations up to 65 microg/l while the highest concentration of vinclozolin detected was smaller than 3 microg/l.

  3. Stir bar sorptive extraction-thermal desorption-capillary GC-MS applied to biological fluids.

    PubMed

    Tienpont, B; David, F; Desmet, K; Sandra, P

    2002-05-01

    A new sample preparation method, stir bar sorptive extraction (SBSE), has been evaluated for the enrichment of organic solutes from biological fluids such as urine and blood. In SBSE, a stir bar coated with a polydimethylsiloxane layer is stirred for a given time in the sample. After sampling the stir bar is placed in a thermal desorption unit coupled on-line to capillary gas chromatography-mass spectrometry (SBSE-TD-CGC-MS). The principle and operation of SBSE are presented. Total profiling and target compound analysis have been selected as applications to illustrate the performance of SBSE-TD-CGC-MS (MSD). It is demonstrated that a variety analytes ranging from biological markers (phenols, hormones, fatty acids) to artificial contaminants (recreational drugs, plasticizers) can be enriched with high sensitivity. For polar solutes, in-situ derivatization can enhance both recovery into the polydimethylsiloxane (PDMS) layer and chromatographic analysis. Two types of derivatization have been applied, derivatization with ethyl chloroformate and with acetic acid anhydride. Linearity, detectability, and repeatability are illustrated by the determination of 1-hydroxypyrene in a urine sample from a smoker.

  4. Non-destructive method to determine halophenols and haloanisoles in cork stoppers by headspace sorptive extraction.

    PubMed

    Lorenzo, Cándida; Zalacain, Amaya; Alonso, Gonzalo L; Salinas, M A Rosario

    2006-05-12

    The new solvent-free technique called headspace sorptive extraction (HSSE) was used to determine 2,4,6-trichlorophenol, 2,3,4,6-tetrachlorophenol, 2,4,6-trichloroanisole, 2,3,4,6-tetrachloroanisole, 2,4,6-tribromoanisole, pentachloroanisole in cork stoppers, without grinding them, as these may be responsible for the cork taint off-flavour in wine. The best HSSE sorption kinetics for the target analytes were obtained after submitting the spiked corks to 100 degrees C for 1h, followed by a 30 min stabilization time at room temperature. The stir bar was desorbed in a thermal desorption system coupled to a gas chromatograph-mass spectrometer. The method proposed showed good linearity over the concentration range tested, 1-70 ngg(-1), and correlation coefficients ranged from 0.90 to 0.99 for all the analytes. The reproducibility and repeatability of the method were estimated between 4.91 and 12.67%. The effect of the different cork matrixes on the extraction recovery of the target compounds was studied, with the natural corks showing the higher recovery percentage in relation to agglomerate ones.

  5. Stirring bar sorptive extraction in the determination of PAHs in drinking waters.

    PubMed

    García-Falcón, M S; Cancho-Grande, B; Simal-Gándara, J

    2004-04-01

    The application of a new extraction technique which is known as stir bar sorptive extraction (SBSE), followed by high-performance liquid chromatography with a fluorescence detector, was assessed for determining eight polycyclic aromatic hydrocarbons (PAHs) in water samples. The extraction conditions such as acetonitrile addition; effects of temperature and salt; and finally, extraction and desorption time profiles were studied. Once SBSE was optimized, analytical method parameters such as linearity (r(2)>0.991), precision (<9%), detection (0.5-7.3 ng/L) and quantitation (1.0-22 ng/L) limits were estimated. To correct for the 43-57% absolute recovery depending on the PAH, calibration was done with a line obtained submitting standard-spiked blank tap waters to the complete sample treatment and analysis. Consequently, relative recovery was about 100% because all water samples (those for calibration purposes and those for recovery estimation) were processed in the same way and the absolute recovery remained constant. SBSE method characteristics were checked with the analysis of real drinking waters in the search for PAHs.

  6. Sorptive uptake of selenium with magnetite and its supported materials onto activated carbon.

    PubMed

    Kwon, Jae H; Wilson, Lee D; Sammynaiken, R

    2015-11-01

    Kinetic and equilibrium uptake studies of selenite in aqueous solution with synthetic magnetite (Mag-P), commercial magnetite (Mag-C), goethite, activated carbon (AC), and a composite material containing 19% magnetite supported on activated carbon (CM-19) were investigated. Kinetic uptake studies used a one-pot setup at pH 5.26 at variable temperature. Sampling of unbound selenite in-situ was achieved with analytical detection by atomic absorbance. The sorptive uptake at equilibrium and kinetic conditions are listed in descending order: goethite>Mag-P>Mag-C>CM-19. Kinetic uptake parameters reveal that Mag-P showed apparent negative values for the activation energy (E(a)) and the enthalpy of activation (ΔH(‡)), in agreement with a multi-step process for the kinetic uptake of selenite. By contrast, Mag-C, CM-19, and goethite showed positive values for E(a) and ΔH(‡). The uptake properties of the various sorbent materials with selenite are in accordance with the formation of inner- and out-sphere complexes. Leaching of iron from the composite material (CM-19) was attenuated due to the stabilizing effect of the magnetite within the pore sites and the surface of AC. Supported iron oxide nanomaterial composites represent a unique sorbent material with tunable uptake properties toward inorganic selenite in aqueous solution.

  7. Development and application of novel clonazepam molecularly imprinted coatings for stir bar sorptive extraction.

    PubMed

    Li, Xiaoxu; Mei, Xiaoliang; Xu, Lei; Shen, Xin; Zhu, Wanying; Hong, Junli; Zhou, Xuemin

    2016-04-15

    The molecularly imprinted magnetic stir bar coatings were created based on graft-functional Fe3O4 nanoparticles with magnetic field-induced self-assembly. The magnetic complex including clonazepam as template, the graft-functional Fe3O4 nanoparticles and methacrylic acid as monomers was pre-assembled through π-π interaction and hydrogen bonding, then was directionally adsorbed on the surface of magnetic stir bar under the magnetic induction. The molecularly imprinted coating with well-ordered structure was generated by one-step copolymerization based on the cross linking of ethylene glycol dimethacrylate. The molecularly imprinted coating with multiple recognition sites could be manufactured and applied in polar solvents, and showed superior selectivity and fast binding kinetics for benzodiazepines. The analytes in herbal health foods, treated by stir bar sorptive extraction, were determined by HPLC-UV. Good linearity was observed in the range of 0.01-2 μg mL(-1). The content of clonazepam in the herbal health foods was found to be 44 ng g(-1), and the average recoveries were 89.8-103.3% with a relative standard deviation (RSD) <6.5%, demonstrating the successful application in real sample analysis.

  8. Headspace sorptive extraction and GC-TOFMS for the identification of volatile fungal metabolites.

    PubMed

    Wihlborg, Rachel; Pippitt, David; Marsili, Ray

    2008-10-01

    Volatiles from fungi cultivated in Petri dishes were collected by a simple headspace polydimethylsiloxane (PDMS) sorptive extraction technique (HSSE), thermally desorbed into a gas chromatographic capillary column and detected and identified by gas chromatography-time-of-flight mass spectrometry (GC-TOFMS). The method was used to compare metabolite profiles of seven species of fungi grown on two types of sterile agars - potato dextrose and Sabouraud dextrose. Three species from the genus Penicillium (P. italicum, P. camemberti, and P. roqueforti) and four outgroups, each from a different phylum (Saprolegnia sp.; Sordaria fimicola, wild-type; Coprinus cinereus; and Rhizopus stolonifer) were grown on the two types of agars and analyzed. Multivariate analysis (PCA) was used to determine whether separate classes of fungi can be distinguished from one another based on their metabolite profiles. PCA showed clear class separation between the three Penicillium samples and the outgroups. Slight differences were observed in metabolite profiles as a function of growth medium. HSSE/GC-TOFMS appears to be a relatively simple and accurate technique for classification of fungi based on their volatile metabolite profiles. The volatiles sampling technique reported here is non-destructive, so it can be applied with traditional methods for studying fungal growth and metabolism.

  9. Optimization of stir bar sorptive extraction applied to the determination of odorous compounds in drinking water.

    PubMed

    Benanou, D; Acobas, F; de Roubin, M R

    2004-01-01

    The off-flavour compounds 2-methylisoborneol (MIB), geosmin, 2,4,6-trichloroanisole, 2,3,6-trichloroanisole, 2,3,4-trichloroanisole and 2,4,6-tribromoanisole were analyzed in water samples by Stir Bar Sorptive Extraction (SBSE) followed by on-line thermal desorption (TD)-capillary GC/MS. Quantification was performed using MS in the single ion monitoring mode (SIM) with 2,4,6-trichloroanisol-D5 as internal standard. Quantification limits are 0.1 ng/l to 0.2 ng/l for the haloanisoles, 0.5 ng/l for geosmin and 1 ng/l for MIB. The relative standard deviations at the quantification limit are ranging from 7 to 14.6%. SBSE-recovery was evaluated by spiking real water samples and varied from 87 to 117%. More than twenty samples per day can be analyzed by SBSE-TD-capillary GC-MS. The same technique in combination with olfactometry was used to elucidate unknown odorous compounds in water samples.

  10. Suitability of polydimethylsiloxane rods for the headspace sorptive extraction of polybrominated diphenyl ethers from water samples.

    PubMed

    Montes, R; Rodríguez, I; Rubí, E; Cela, R

    2007-03-02

    The suitability of an inexpensive polydimethysiloxane (PDMS) sorbent, produced on an industrial scale, for the extraction of polybrominated diphenyl ethers (PBDEs), from tetra- to hexabrominated congeners, from water samples was assessed. Experiments were carried out using samples spiked with a pentabromo diphenyl ether (pentaBDE) mixture, PDMS rods with a diameter of 2 mm and gas chromatography with micro-electron-capture detection (GC-micro-ECD). Influence of several variables on the efficiency of the enrichment step and the further desorption of the analytes was investigated in detail. The best performance was achieved in the headspace sorptive extraction (HSSE) mode, at 95 degrees C, using 80 mL water samples containing a 30% of sodium chloride. Extractions were performed overnight using disposable PDMS rods with a length of 10 mm (31 microL volume). Analytes were further recovered from the PDMS sorbent using just 1 mL of diethyl ether. This solvent was evaporated and extracts reconstituted with 25 microL of isooctane. Under final working conditions absolute extraction efficiencies from 69 to 93% and enrichment factors higher than 2200 folds were achieved for all species. The proposed method provided acceptable precisions (relative standard deviations values under 12%), correlation coefficients higher than 0.998 and the yield of the HSSE process remained constant for different water samples.

  11. Modelling compressible dense and dilute two-phase flows

    NASA Astrophysics Data System (ADS)

    Saurel, Richard; Chinnayya, Ashwin; Carmouze, Quentin

    2017-06-01

    Many two-phase flow situations, from engineering science to astrophysics, deal with transition from dense (high concentration of the condensed phase) to dilute concentration (low concentration of the same phase), covering the entire range of volume fractions. Some models are now well accepted at the two limits, but none are able to cover accurately the entire range, in particular regarding waves propagation. In the present work, an alternative to the Baer and Nunziato (BN) model [Baer, M. R. and Nunziato, J. W., "A two-phase mixture theory for the deflagration-to-detonation transition (DDT) in reactive granular materials," Int. J. Multiphase Flow 12(6), 861 (1986)], initially designed for dense flows, is built. The corresponding model is hyperbolic and thermodynamically consistent. Contrarily to the BN model that involves 6 wave speeds, the new formulation involves 4 waves only, in agreement with the Marble model [Marble, F. E., "Dynamics of a gas containing small solid particles," Combustion and Propulsion (5th AGARD Colloquium) (Pergamon Press, 1963), Vol. 175] based on pressureless Euler equations for the dispersed phase, a well-accepted model for low particle volume concentrations. In the new model, the presence of pressure in the momentum equation of the particles and consideration of volume fractions in the two phases render the model valid for large particle concentrations. A symmetric version of the new model is derived as well for liquids containing gas bubbles. This model version involves 4 characteristic wave speeds as well, but with different velocities. Last, the two sub-models with 4 waves are combined in a unique formulation, valid for the full range of volume fractions. It involves the same 6 wave speeds as the BN model, but at a given point of space, 4 waves only emerge, depending on the local volume fractions. The non-linear pressure waves propagate only in the phase with dominant volume fraction. The new model is tested numerically on various

  12. Quantitative analysis of aqueous phase composition of model dentin adhesives experiencing phase separation

    PubMed Central

    Ye, Qiang; Park, Jonggu; Parthasarathy, Ranganathan; Pamatmat, Francis; Misra, Anil; Laurence, Jennifer S.; Marangos, Orestes; Spencer, Paulette

    2013-01-01

    There have been reports of the sensitivity of our current dentin adhesives to excess moisture, for example, water-blisters in adhesives placed on over-wet surfaces, and phase separation with concomitant limited infiltration of the critical dimethacrylate component into the demineralized dentin matrix. To determine quantitatively the hydrophobic/hydrophilic components in the aqueous phase when exposed to over-wet environments, model adhesives were mixed with 16, 33, and 50 wt % water to yield well-separated phases. Based upon high-performance liquid chromatography coupled with photodiode array detection, it was found that the amounts of hydrophobic BisGMA and hydrophobic initiators are less than 0.1 wt % in the aqueous phase. The amount of these compounds decreased with an increase in the initial water content. The major components of the aqueous phase were hydroxyethyl methacrylate (HEMA) and water, and the HEMA content ranged from 18.3 to 14.7 wt %. Different BisGMA homologues and the relative content of these homologues in the aqueous phase have been identified; however, the amount of crosslinkable BisGMA was minimal and, thus, could not help in the formation of a crosslinked polymer network in the aqueous phase. Without the protection afforded by a strong crosslinked network, the poorly photoreactive compounds of this aqueous phase could be leached easily. These results suggest that adhesive formulations should be designed to include hydrophilic multimethacrylate monomers and water compatible initiators. PMID:22331596

  13. Estimate of the soil water retention curve from the sorptivity and β parameter calculated from an upward infiltration experiment

    NASA Astrophysics Data System (ADS)

    Moret-Fernández, D.; Latorre, B.

    2017-01-01

    The water retention curve (θ(h)), which defines the relationship between the volumetric water content (θ) and the matric potential (h), is of paramount importance to characterize the hydraulic behaviour of soils. Because current methods to estimate θ(h) are, in general, tedious and time consuming, alternative procedures to determine θ(h) are needed. Using an upward infiltration curve, the main objective of this work is to present a method to determine the parameters of the van Genuchten (1980) water retention curve (α and n) from the sorptivity (S) and the β parameter defined in the 1D infiltration equation proposed by Haverkamp et al. (1994). The first specific objective is to present an equation, based on the Haverkamp et al. (1994) analysis, which allows describing an upward infiltration process. Secondary, assuming a known saturated hydraulic conductivity, Ks, calculated on a finite soil column by the Darcy's law, a numerical procedure to calculate S and β by the inverse analysis of an exfiltration curve is presented. Finally, the α and n values are numerically calculated from Ks, S and β. To accomplish the first specific objective, cumulative upward infiltration curves simulated with HYDRUS-1D for sand, loam, silt and clay soils were compared to those calculated with the proposed equation, after applying the corresponding β and S calculated from the theoretical Ks, α and n. The same curves were used to: (i) study the influence of the exfiltration time on S and β estimations, (ii) evaluate the limits of the inverse analysis, and (iii) validate the feasibility of the method to estimate α and n. Next, the θ(h) parameters estimated with the numerical method on experimental soils were compared to those obtained with pressure cells. The results showed that the upward infiltration curve could be correctly described by the modified Haverkamp et al. (1994) equation. While S was only affected by early-time exfiltration data, the β parameter had a

  14. Characterization of topological phases in the compass ladder model

    NASA Astrophysics Data System (ADS)

    Haghshenas, R.; Langari, A.; Rezakhani, A. T.

    2016-05-01

    The phase diagram of the quantum compass ladder model is investigated through numerical density matrix renormalization group based on infinite matrix product state algorithm and analytic effective perturbation theory. For this model we obtain two symmetry-protected topological phases, protected by a {{Z}2}× {{Z}2} symmetry, and a topologically-trivial Z 2-symmetry-breaking phase. The symmetry-protected topological phases—labeled by symmetry fractionalization—belong to different topological classes, where the complex-conjugate symmetry uniquely distinguishes them. An important result of this classification is that, as revealed by the nature of the Z 2-symmetry-breaking phase, the associated quantum phase transitions are accompanied by an explicit symmetry breaking, and thus a local-order parameter conclusively identifies the phase diagram of the underlying model. This is in stark contrast to previous studies which require a non-local string order parameter to distinguish the corresponding quantum phase transitions. We numerically examine our results and show that the local-order parameter is related to the magnetization exponent 0.12+/- 0.01 .

  15. A Temperature-Dependent Phase-Field Model for Phase Separation and Damage

    NASA Astrophysics Data System (ADS)

    Heinemann, Christian; Kraus, Christiane; Rocca, Elisabetta; Rossi, Riccarda

    2017-07-01

    In this paper we study a model for phase separation and damage in thermoviscoelastic materials. The main novelty of the paper consists in the fact that, in contrast with previous works in the literature concerning phase separation and damage processes in elastic media, in our model we encompass thermal processes, nonlinearly coupled with the damage, concentration and displacement evolutions. More particularly, we prove the existence of "entropic weak solutions", resorting to a solvability concept first introduced in Feireisl (Comput Math Appl 53:461-490, 2007) in the framework of Fourier-Navier-Stokes systems and then recently employed in Feireisl et al. (Math Methods Appl Sci 32:1345-1369, 2009) and Rocca and Rossi (Math Models Methods Appl Sci 24:1265-1341, 2014) for the study of PDE systems for phase transition and damage. Our global-in-time existence result is obtained by passing to the limit in a carefully devised time-discretization scheme.

  16. Holographic phase transition in a noncritical holographic model

    SciTech Connect

    Cui Shengliang; Gao Yihong; Xu Weishui

    2010-01-15

    We consider a holographic model constructed from the intersecting brane configuration D4-D4/D4 in noncritical string theory. We study the chiral phase diagram of this holographic QCD-like model with a finite baryon chemical potential through the supergravity dual approximation.

  17. Geometric curvature and phase of the Rabi model

    SciTech Connect

    Mao, Lijun; Huai, Sainan; Guo, Liping; Zhang, Yunbo

    2015-11-15

    We study the geometric curvature and phase of the Rabi model. Under the rotating-wave approximation (RWA), we apply the gauge independent Berry curvature over a surface integral to calculate the Berry phase of the eigenstates for both single and two-qubit systems, which is found to be identical with the system of spin-1/2 particle in a magnetic field. We extend the idea to define a vacuum-induced geometric curvature when the system starts from an initial state with pure vacuum bosonic field. The induced geometric phase is related to the average photon number in a period which is possible to measure in the qubit–cavity system. We also calculate the geometric phase beyond the RWA and find an anomalous sudden change, which implies the breakdown of the adiabatic theorem and the Berry phases in an adiabatic cyclic evolution are ill-defined near the anti-crossing point in the spectrum.

  18. Free energy functionals for efficient phase field crystal modeling of structural phase transformations.

    PubMed

    Greenwood, Michael; Provatas, Nikolas; Rottler, Jörg

    2010-07-23

    The phase field crystal (PFC) method is a promising technique for modeling materials with atomic resolution on mesoscopic time scales. While numerically more efficient than classical density functional theory (CDFT), its single mode free energy limits the complexity of structural transformations that can be simulated. We introduce a new PFC model inspired by CDFT, which uses a systematic construction of two-particle correlation functions that allows for a broad class of structural transformations. Our approach considers planar spacings, lattice symmetries, planar atomic densities, and atomic vibrational amplitudes in the unit cell, and parameterizes temperature and anisotropic surface energies. The power of our approach is demonstrated by two examples of structural phase transformations.

  19. The electroweak phase transition in the Inert Doublet Model

    SciTech Connect

    Blinov, Nikita; Profumo, Stefano; Stefaniak, Tim E-mail: profumo@ucsc.edu

    2015-07-01

    We study the strength of a first-order electroweak phase transition in the Inert Doublet Model (IDM), where particle dark matter (DM) is comprised of the lightest neutral inert Higgs boson. We improve over previous studies in the description and treatment of the finite-temperature effective potential and of the electroweak phase transition. We focus on a set of benchmark models inspired by the key mechanisms in the IDM leading to a viable dark matter particle candidate, and illustrate how to enhance the strength of the electroweak phase transition by adjusting the masses of the yet undiscovered IDM Higgs states. We argue that across a variety of DM masses, obtaining a strong enough first-order phase transition is a generic possibility in the IDM. We find that due to direct dark matter searches and collider constraints, a sufficiently strong transition and a thermal relic density matching the universal DM abundance is possible only in the Higgs funnel regime.

  20. The electroweak phase transition in the Inert Doublet Model

    SciTech Connect

    Blinov, Nikita; Profumo, Stefano; Stefaniak, Tim

    2015-07-21

    We study the strength of a first-order electroweak phase transition in the Inert Doublet Model (IDM), where particle dark matter (DM) is comprised of the lightest neutral inert Higgs boson. We improve over previous studies in the description and treatment of the finite-temperature effective potential and of the electroweak phase transition. We focus on a set of benchmark models inspired by the key mechanisms in the IDM leading to a viable dark matter particle candidate, and illustrate how to enhance the strength of the electroweak phase transition by adjusting the masses of the yet undiscovered IDM Higgs states. We argue that across a variety of DM masses, obtaining a strong enough first-order phase transition is a generic possibility in the IDM. We find that due to direct dark matter searches and collider constraints, a sufficiently strong transition and a thermal relic density matching the universal DM abundance is possible only in the Higgs funnel regime.

  1. Dense Heterogeneous Continuum Model of Two-Phase Explosion Fields

    SciTech Connect

    Kuhl, A L; Bell, J B

    2010-04-07

    A heterogeneous continuum model is proposed to describe the dispersion of a dense Aluminum particle cloud in an explosion. Let {alpha}{sub 1} denote the volume fraction occupied by the gas and {alpha}{sub 2} the fraction occupied by the solid, satisfying the volume conservation relation: {alpha}{sub 1} + {alpha}{sub 2} = 1. When the particle phase occupies a non-negligible volume fraction (i.e., {alpha}{sub 2} > 0), additional terms, proportional to {alpha}{sub 2}, appear in the conservation laws for two-phase flows. These include: (i) a particle pressure (due to particle collisions), (ii) a corresponding sound speed (which produces real eigenvalues for the particle phase system), (iii) an Archimedes force induced on the particle phase (by the gas pressure gradient), and (iv) multi-particle drag effects (which enhance the momentum coupling between phases). These effects modify the accelerations and energy distributions in the phases; we call this the Dense Heterogeneous Continuum Model. A characteristics analysis of the Model equations indicates that the system is hyperbolic with real eigenvalues for the gas phase: {l_brace}v{sub 1}, v{sub 1} {+-} {alpha}{sub 1}{r_brace} and for the 'particle gas' phase: {l_brace}v{sub 2}, v{sub 2} {+-}{alpha}{sub 2}{r_brace} and the particles: {l_brace}v{sub 2}{r_brace}, where v{sub i} and {alpha}{sub i} denote the velocity vector and sound speed of phase i. These can be used to construct a high-order Godunov scheme to integrate the conservation laws of a dense heterogeneous continuum.

  2. Modeling liquid-liquid phase transitions and quasicrystal formation

    NASA Astrophysics Data System (ADS)

    Skibinsky, Anna

    In this thesis, studies which concern two different subjects related to phase transitions in fluids and crystalline solids are presented. Condensed matter formation, structure, and phase transitions are modeled using molecular dynamics simulations of simple discontinuous potentials with attractive and repulsive interactions. Novel phase diagrams are proposed for quasicrystals, crystals, and liquids. In the first part of the thesis, the formation of a quasicrystal in a two dimensional monodisperse system is investigated using molecular dynamics simulations of hard sphere particles interacting via a two-dimensional square-well potential. It is found that for certain values of the square-well parameters more than one stable crystalline phase can form. By quenching the liquid phase at a very low temperature, an amorphous phase is obtained. When this the amorphous phase is heated, a quasicrystalline structure with five-fold symmetry forms. From estimations of the Helmholtz potentials of the stable crystalline phases and of the quasicrystal, it is concluded that within a specific temperature range, the observed quasicrystal phase can be the stable phase. The second part of the thesis concerns a study of the liquid-liquid phase transition for a single-component system in three dimensions, interacting via an isotropic potential with a repulsive soft-core shoulder at short distance and an attractive well at an intermediate distance. The potential is similar to potentials used to describe such liquid systems as colloids, protein solutions, or liquid metals. It is shown that the phase diagram for such a potential can have two lines of first-order fluid-fluid phase transitions: one separating a gas and a low-density liquid (LDL), and another between the LDL and a high-density liquid (HDL). Both phase transition lines end in a critical point, a gas-LDL critical point and, depending on the potential parameters, either a gas-HDL critical point or a LDL-HDL critical point. A

  3. Sparse spectrum model for the turbulent phase simulations

    NASA Astrophysics Data System (ADS)

    Charnotskii, Mikhail

    2013-05-01

    Monte-Carlo simulation of phase front perturbations by atmospheric turbulence finds numerous applications for design and modeling of the adaptive optics systems, laser beams propagation simulations, and evaluating the performance of the various optical systems operating in the open air environment. Accurate generation of two-dimensional random fields of turbulent phase is complicated by the enormous diversity of scales that can reach five orders in magnitude in each coordinate. In addition there is a need for generation of the long "ribbons" of turbulent phase that are used to represent the time evolution of the wave front. This makes it unfeasible to use the standard discrete Fourier transform-based technique as a basis for the Monte-Carlo simulation algorithm. We propose a novel concept for turbulent phase - the Sparse Spectrum (SS) random field. The principle assumption of the SS model is that each realization of the random field has a discrete random spectral support. Statistics of the random amplitudes and wave vectors of the SS model are arranged to provide the required spectral and correlation properties of the random field. The SS-based Monte-Carlo model offers substantial reduction of computer costs for simulation of the wide-band random fields and processes, and is capable of generating long aperiodic phase "ribbons". We report the results of model trials that determine the number of sparse components, and the range of wavenumbers that is necessary to accurately reproduce the random field with a power-law spectrum.

  4. Advanced geothermal hydraulics model -- Phase 1 final report, Part 2

    SciTech Connect

    W. Zheng; J. Fu; W. C. Maurer

    1999-07-01

    An advanced geothermal well hydraulics model (GEODRIL) is being developed to accurately calculate bottom-hole conditions in these hot wells. In Phase 1, real-time monitoring and other improvements were added to GEODRIL. In Phase 2, GEODRIL will be integrated into Marconi's Intelligent Drilling Monitor (IDM) that will use artificial intelligence to detect lost circulation, fluid influxes and other circulation problems in geothermal wells. This software platform has potential for significantly reducing geothermal drilling costs.

  5. Computational models for the berry phase in semiconductor quantum dots

    SciTech Connect

    Prabhakar, S. Melnik, R. V. N.; Sebetci, A.

    2014-10-06

    By developing a new model and its finite element implementation, we analyze the Berry phase low-dimensional semiconductor nanostructures, focusing on quantum dots (QDs). In particular, we solve the Schrödinger equation and investigate the evolution of the spin dynamics during the adiabatic transport of the QDs in the 2D plane along circular trajectory. Based on this study, we reveal that the Berry phase is highly sensitive to the Rashba and Dresselhaus spin-orbit lengths.

  6. Computational models for the berry phase in semiconductor quantum dots

    NASA Astrophysics Data System (ADS)

    Prabhakar, S.; Melnik, R. V. N.; Sebetci, A.

    2014-10-01

    By developing a new model and its finite element implementation, we analyze the Berry phase low-dimensional semiconductor nanostructures, focusing on quantum dots (QDs). In particular, we solve the Schrödinger equation and investigate the evolution of the spin dynamics during the adiabatic transport of the QDs in the 2D plane along circular trajectory. Based on this study, we reveal that the Berry phase is highly sensitive to the Rashba and Dresselhaus spin-orbit lengths.

  7. The rich phase structure of a mutator model

    NASA Astrophysics Data System (ADS)

    Saakian, David B.; Yakushkina, Tatiana; Hu, Chin-Kun

    2016-10-01

    We propose a modification of the Crow-Kimura and Eigen models of biological molecular evolution to include a mutator gene that causes both an increase in the mutation rate and a change in the fitness landscape. This mutator effect relates to a wide range of biomedical problems. There are three possible phases: mutator phase, mixed phase and non-selective phase. We calculate the phase structure, the mean fitness and the fraction of the mutator allele in the population, which can be applied to describe cancer development and RNA viruses. We find that depending on the genome length, either the normal or the mutator allele dominates in the mixed phase. We analytically solve the model for a general fitness function. We conclude that the random fitness landscape is an appropriate choice for describing the observed mutator phenomenon in the case of a small fraction of mutators. It is shown that the increase in the mutation rates in the regular and the mutator parts of the genome should be set independently; only some combinations of these increases can push the complex biomedical system to the non-selective phase, potentially related to the eradication of tumors.

  8. The rich phase structure of a mutator model

    PubMed Central

    Saakian, David B.; Yakushkina, Tatiana; Hu, Chin-Kun

    2016-01-01

    We propose a modification of the Crow-Kimura and Eigen models of biological molecular evolution to include a mutator gene that causes both an increase in the mutation rate and a change in the fitness landscape. This mutator effect relates to a wide range of biomedical problems. There are three possible phases: mutator phase, mixed phase and non-selective phase. We calculate the phase structure, the mean fitness and the fraction of the mutator allele in the population, which can be applied to describe cancer development and RNA viruses. We find that depending on the genome length, either the normal or the mutator allele dominates in the mixed phase. We analytically solve the model for a general fitness function. We conclude that the random fitness landscape is an appropriate choice for describing the observed mutator phenomenon in the case of a small fraction of mutators. It is shown that the increase in the mutation rates in the regular and the mutator parts of the genome should be set independently; only some combinations of these increases can push the complex biomedical system to the non-selective phase, potentially related to the eradication of tumors. PMID:27721395

  9. Phase Transitions in a Model of Y-Molecules Abstract

    NASA Astrophysics Data System (ADS)

    Holz, Danielle; Ruth, Donovan; Toral, Raul; Gunton, James

    Immunoglobulin is a Y-shaped molecule that functions as an antibody to neutralize pathogens. In special cases where there is a high concentration of immunoglobulin molecules, self-aggregation can occur and the molecules undergo phase transitions. This prevents the molecules from completing their function. We used a simplified model of 2-Dimensional Y-molecules with three identical arms on a triangular lattice with 2-dimensional Grand Canonical Ensemble. The molecules were permitted to be placed, removed, rotated or moved on the lattice. Once phase coexistence was found, we used histogram reweighting and multicanonical sampling to calculate our phase diagram.

  10. Phase structure in a chiral model of nuclear matter

    SciTech Connect

    Phat, Tran Huu; Anh, Nguyen Tuan; Tam, Dinh Thanh

    2011-08-15

    The phase structure of symmetric nuclear matter in the extended Nambu-Jona-Lasinio (ENJL) model is studied by means of the effective potential in the one-loop approximation. It is found that chiral symmetry gets restored at high nuclear density and a typical first-order phase transition of the liquid-gas transition occurs at zero temperature, T=0, which weakens as T grows and eventually ends up with a second-order critical point at T=20 MeV. This phase transition scenario is confirmed by investigating the evolution of the effective potential versus the effective nucleon mass and the equation of state.

  11. Phase diagram and topological phases in the triangular lattice Kitaev-Hubbard model

    NASA Astrophysics Data System (ADS)

    Li, Kai; Yu, Shun-Li; Gu, Zhao-Long; Li, Jian-Xin

    2016-09-01

    We study the half-filled Hubbard model on a triangular lattice with spin-dependent Kitaev-like hopping. Using the variational cluster approach, we identify five phases: a metallic phase, a non-coplanar chiral magnetic order, a 120° magnetic order, a nonmagnetic insulator (NMI), and an interacting Chern insulator (CI) with a nonzero Chern number. The transition from CI to NMI is characterized by the change of the charge gap from an indirect band gap to a direct Mott gap. Based on the slave-rotor mean-field theory, the NMI phase is further suggested to be a gapless Mott insulator with a spinon Fermi surface or a fractionalized CI with nontrivial spinon topology, depending on the strength of the Kitaev-like hopping. Our work highlights the rising field in which interesting phases emerge from the interplay between band topology and Mott physics.

  12. Phase field modeling of rapid crystallization in the phase-change material AIST

    NASA Astrophysics Data System (ADS)

    Tabatabaei, Fatemeh; Boussinot, Guillaume; Spatschek, Robert; Brener, Efim A.; Apel, Markus

    2017-07-01

    We carry out phase field modeling as a continuum simulation technique in order to study rapid crystallization processes in the phase-change material AIST (Ag4In3Sb67Te26). In particular, we simulate the spatio-temporal evolution of the crystallization of a molten area of the phase-change material embedded in a layer stack. The simulation model is adapted to the experimental conditions used for recent measurements of crystallization rates by a laser pulse technique. Simulations are performed for substrate temperatures close to the melting temperature of AIST down to low temperatures when an amorphous state is involved. The design of the phase field model using the thin interface limit allows us to retrieve the two limiting regimes of interface controlled (low temperatures) and thermal transport controlled (high temperatures) dynamics. Our simulations show that, generically, the crystallization velocity presents a maximum in the intermediate regime where both the interface mobility and the thermal transport, through the molten area as well as through the layer stack, are important. Simulations reveal the complex interplay of all different contributions. This suggests that the maximum switching velocity depends not only on material properties but also on the precise design of the thin film structure into which the phase-change material is embedded.

  13. Enantiomeric phase separation in a lattice gas model: Guggenheim approximation

    NASA Astrophysics Data System (ADS)

    Huckaby, Dale A.; Shinmi, Masato; Ausloos, Marcel; Clippe, Paulette

    1986-05-01

    We consider a lattice gas in which the two enantiomeric forms of a tetrahedral molecule, consisting of a central carbon atom bonded to four different groups A, B, G, and H, are adsorbed onto a triangular lattice, such that the carbon atom is above a lattice site, the three bonds to A, B, and G point toward neighboring lattice sites, and the bond to H points perpendicular to and away from the plane of the lattice. For a certain choice of intermolecular interactions, such as may exist between the zwitterion forms of an amino acid, the phase diagram was investigated using a Guggenheim approximation with two order parameters. Enantiomeric phase separation into two symmetric condensed phases occurs at low temperatures. These condensed phases become a single racemic condensed phase at a critical line, and they are in equilibrium with a racemic gas phase along a line of triple points. These two lines coincide at a critical endpoint. The racemic condensed and gas phases are in equilibrium along a two phase coexistence line which begins at the critical endpoint and ends at a critical point. No tricritical point was found in the model for the special choice of interactions studied.

  14. Modeling scattering in turbid media using the Gegenbauer phase function

    NASA Astrophysics Data System (ADS)

    Calabro, Katherine W.; Cassarly, William

    2015-03-01

    The choice of scattering phase function is critically important in the modeling of photon propagation in turbid media, particularly when the scattering path within the material is on the order of several mean free path lengths. For tissue applications, the single parameter Henyey-Greenstein (HG) phase function is known to underestimate the contribution of backscattering, while phase functions based on Mie theory can be more complex than necessary due to the multitude of parameter inputs. In this work, the two term Gegenbauer phase function is highlighted as an effective compromise between HG and Mie, as demonstrated when fitting the various phase function to measured data from phantom materials. Further comparison against the Modified Henyey-Greenstein (MHG) phase function, another two term function, demonstrates that the Gegenbauer function provides better control of the higher order phase function moments, and hence allows for a wider range of values for the similarity parameter, γ. Wavelength dependence of the Gegenbauer parameters is also investigated using a range of theoretical particle distributions. Finally, extraction of the scattering properties of solid turbid samples from angularly resolved transmission measurements is performed using an iterative Monte Carlo optimization technique. Fitting results using Gegenbauer, HG, MHG, and Mie phase functions are compared.

  15. Phase transition of p-adic Ising λ-model

    SciTech Connect

    Dogan, Mutlay; Akın, Hasan; Mukhamedov, Farrukh

    2015-09-18

    We consider an interaction of the nearest-neighbors and next nearest-neighbors for the mixed type p-adic λ-model with spin values (−1, +1) on a Cayley tree of order two. In the previous work we have proved the existence of the p-adic Gibbs measure for the model. In this work we have proved the existence of the phase transition occurs for the model.

  16. Three phase transformer modelling for fast electromagnetic transient studies

    SciTech Connect

    Papadias, B.C.; Hatziargyriou, N.D.; Bakopoulos, J.A.; Prousalidis, J.M. . Electric Energy Systems Lab.)

    1994-04-01

    In this paper the overvoltages produced by switching the primary side of reactor loaded transformers are simulated using the Electromagnetic Transients Program (EMTP). Attention is focused on transformer modeling. Five general three-phase transformer models are used and from the results obtained, and comparisons with field tests positive conclusions concerning the reliability and the accuracy of these models in the study of switching fast electromagnetic transients are drawn.

  17. Uncertainty of mantle geophysical properties computed from phase equilibrium models

    NASA Astrophysics Data System (ADS)

    Connolly, J. A. D.; Khan, A.

    2016-05-01

    Phase equilibrium models are used routinely to predict geophysically relevant mantle properties. A limitation of this approach is that nonlinearity of the phase equilibrium problem precludes direct assessment of the resultant uncertainties. To overcome this obstacle, we stochastically assess uncertainties along self-consistent mantle adiabats for pyrolitic and basaltic bulk compositions to 2000 km depth. The dominant components of the uncertainty are the identity, composition and elastic properties of the minerals. For P wave speed and density, the latter components vary little, whereas the first is confined to the upper mantle. Consequently, P wave speeds, densities, and adiabatic temperatures and pressures predicted by phase equilibrium models are more uncertain in the upper mantle than in the lower mantle. In contrast, uncertainties in S wave speeds are dominated by the uncertainty in shear moduli and are approximately constant throughout the model depth range.

  18. A MATLAB GUI to study Ising model phase transition

    NASA Astrophysics Data System (ADS)

    Thornton, Curtislee; Datta, Trinanjan

    We have created a MATLAB based graphical user interface (GUI) that simulates the single spin flip Metropolis Monte Carlo algorithm. The GUI has the capability to study temperature and external magnetic field dependence of magnetization, susceptibility, and equilibration behavior of the nearest-neighbor square lattice Ising model. Since the Ising model is a canonical system to study phase transition, the GUI can be used both for teaching and research purposes. The presence of a Monte Carlo code in a GUI format allows easy visualization of the simulation in real time and provides an attractive way to teach the concept of thermal phase transition and critical phenomena. We will also discuss the GUI implementation to study phase transition in a classical spin ice model on the pyrochlore lattice.

  19. Molecular level description of the sorptive fractionation of a fulvic acid on aluminum oxide using electrospray ionization Fourier transform mass spectrometry.

    PubMed

    Galindo, Catherine; Del Nero, Mirella

    2014-07-01

    We addressed here, by means of electrospray ionization mass spectrometry (ESI-MS) with ultrahigh resolution, the molecular level fractionation of a reference fulvic acid (SRFA) during its sorption at an alumina surface, taken as a model for surfaces of natural aluminum oxide hydrates. Examination of ESI-MS spectra of a native SRFA solution and of supernatants collected in sorption experiments at acidic pH showed that the ∼5700 compounds identified in the native solution were partitioned between the solution and alumina surface to quite varying degrees. Compounds showing the highest affinity for the surface were aromatic compounds with multiple oxygenated functionalities, polycyclic aromatic compounds depleted of hydrogen and carrying few oxygenated groups, and aliphatic compounds with very high O/C values, highlighting the fact that SRFA constituents were sorbed mainly via chemical sorption involving their oxygenated functionalities. We observed an inverse correlation between the degree of sorption of a molecule within a CH2 series and its number of CH2 groups and a positive correlation between the degree of sorption and the number of CO2 groups in a COO series, which was remarkable. These correlations provide evidence at the molecular scale that molecule acidity is the key parameter governing fulvic acid (FA) sorptive fractionation, and they are useful for predicting sorption of FA at a natural oxide surface.

  20. Phase diagram of a model of the protein amelogenin

    NASA Astrophysics Data System (ADS)

    Haaga, Jason; Pemberton, Elizabeth; Gunton, J. D.; Rickman, J. M.

    2016-08-01

    There has been considerable recent interest in the self-assembly and phase behavior of models of colloidal and protein particles with anisotropic interactions. One example of particular interest is amelogenin, an important protein involved in the formation of dental enamel. Amelogenin is primarily hydrophobic with a 25-residue charged C-terminus tail. This protein undergoes a hierarchical assembly process that is crucial to mineral deposition, and experimental work has demonstrated that the deletion of the C-terminus tail prevents this self-assembly. A simplified model of amelogenin has been proposed in which the protein is treated as a hydrophobic sphere, interacting via the Asakura-Oosawa (AO) potential, with a tethered point charge on its surface. In this paper, we examine the effect of the Coulomb interaction between the point charges in altering the phase diagram of the AO model. For the parameter case specific to amelogenin, we find that the previous in vitro experimental and model conditions correspond to the system being near the low-density edge of the metastable region of the phase diagram. Our study illustrates more generally the importance of understanding the phase diagram for proteins, in that the kinetic pathway for self-assembly and the resulting aggregate morphology depends on the location of the initial state in the phase diagram.

  1. Common world model for unmanned systems: Phase 2

    NASA Astrophysics Data System (ADS)

    Dean, Robert M. S.; Oh, Jean; Vinokurov, Jerry

    2014-06-01

    The Robotics Collaborative Technology Alliance (RCTA) seeks to provide adaptive robot capabilities which move beyond traditional metric algorithms to include cognitive capabilities. Key to this effort is the Common World Model, which moves beyond the state-of-the-art by representing the world using semantic and symbolic as well as metric information. It joins these layers of information to define objects in the world. These objects may be reasoned upon jointly using traditional geometric, symbolic cognitive algorithms and new computational nodes formed by the combination of these disciplines to address Symbol Grounding and Uncertainty. The Common World Model must understand how these objects relate to each other. It includes the concept of Self-Information about the robot. By encoding current capability, component status, task execution state, and their histories we track information which enables the robot to reason and adapt its performance using Meta-Cognition and Machine Learning principles. The world model also includes models of how entities in the environment behave which enable prediction of future world states. To manage complexity, we have adopted a phased implementation approach. Phase 1, published in these proceedings in 2013 [1], presented the approach for linking metric with symbolic information and interfaces for traditional planners and cognitive reasoning. Here we discuss the design of "Phase 2" of this world model, which extends the Phase 1 design API, data structures, and reviews the use of the Common World Model as part of a semantic navigation use case.

  2. Parametric Modeling of Transverse Phase Space of an RF Photoinjector

    SciTech Connect

    Hartman, E.; Sayyar-Rodsari, B.; Schweiger, C.A.; Lee, M.J.; Lui, P.; Paterson, Ewan; Schmerge, J.F.; /SLAC

    2008-01-24

    High brightness electron beam sources such as rf photo-injectors as proposed for SASE FELs must consistently produce the desired beam quality. We report the results of a study in which a combined neural network (NN) and first-principles (FP) model is used to model the transverse phase space of the beam as a function of quadrupole strength, while beam charge, solenoid field, accelerator gradient, and linac voltage and phase are kept constant. The parametric transport matrix between the exit of the linac section and the spectrometer screen constitutes the FP component of the combined model. The NN block provides the parameters of the transport matrix as functions of quad current. Using real data from SLAC Gun Test Facility, we will highlight the significance of the constrained training of the NN block and show that the phase space of the beam is accurately modeled by the combined NN and FP model, while variations of beam matrix parameters with the quad current are correctly captured. We plan to extend the combined model in the future to capture the effects of variations in beam charge, solenoid field, and accelerator voltage and phase.

  3. Multiscale Aspects of Modeling Gas-Phase Nanoparticle Synthesis

    PubMed Central

    Buesser, B.; Gröhn, A.J.

    2013-01-01

    Aerosol reactors are utilized to manufacture nanoparticles in industrially relevant quantities. The development, understanding and scale-up of aerosol reactors can be facilitated with models and computer simulations. This review aims to provide an overview of recent developments of models and simulations and discuss their interconnection in a multiscale approach. A short introduction of the various aerosol reactor types and gas-phase particle dynamics is presented as a background for the later discussion of the models and simulations. Models are presented with decreasing time and length scales in sections on continuum, mesoscale, molecular dynamics and quantum mechanics models. PMID:23729992

  4. Modelling healthcare systems with phase-type distributions.

    PubMed

    Fackrell, Mark

    2009-03-01

    Phase-type distributions constitute a very versatile class of distributions. They have been used in a wide range of stochastic modelling applications in areas as diverse as telecommunications, finance, biostatistics, queueing theory, drug kinetics, and survival analysis. Their use in modelling systems in the healthcare industry, however, has so far been limited. In this paper we introduce phase-type distributions, give a survey of where they have been used in the healthcare industry, and propose some ideas on how they could be further utilized.

  5. Alternating-phase focusing: A model to study nonlinear dynamics

    SciTech Connect

    Sagalovsky, L.; Delayen, J.R.

    1992-01-01

    We discuss a new model to study alternating-phase focusing (APF). Our approach is based on representing the accelerating electric field with a continuous phase modulated traveling wave. The resulting nonlinear equations of motion can be solved analytically to predict the regions of stable APF motion. We also identify the key parameters which adequately describe the physics of APF. The model is believed to be applicable to low-{beta} ion linacs with short independently-controlled superconducting cavities being developed at ANL.

  6. Alternating-phase focusing: A model to study nonlinear dynamics

    SciTech Connect

    Sagalovsky, L.; Delayen, J.R.

    1992-09-01

    We discuss a new model to study alternating-phase focusing (APF). Our approach is based on representing the accelerating electric field with a continuous phase modulated traveling wave. The resulting nonlinear equations of motion can be solved analytically to predict the regions of stable APF motion. We also identify the key parameters which adequately describe the physics of APF. The model is believed to be applicable to low-{beta} ion linacs with short independently-controlled superconducting cavities being developed at ANL.

  7. Mathematical modeling of three-phase slurry bubble column reactors

    SciTech Connect

    Gamwo, I.K.; Soong, Y.; Schehl, R.R.; Zarochak, M.F.

    1994-12-31

    The behavior of gas-solid-liquid flow in a slurry bubble column reactor was simulated using a well-posed hydrodynamic model. The three phases under study are nitrogen, 5-{mu}m iron oxide, and SASOL wax. The phases volume fractions at various axial and radial positions in the column were computed. Preliminary results of axial solid volume fractions are consistent with experimental observations and demonstrate the potential of this method for design of such reactors. The overall objective of this study is to develop experimentally verified hydrodynamic and Fisher-Tropsch reaction models for slurry bubble column reactors.

  8. Biaxial Nematic Phase in Model Bent-Core Systems

    NASA Astrophysics Data System (ADS)

    Grzybowski, Piotr; Longa, Lech

    2011-07-01

    We determine the bifurcation phase diagrams with isotropic (I), uniaxial (NU) and biaxial (NB) nematic phases for model bent-core mesogens using Onsager-type theory. The molecules comprise two or three Gay-Berne interacting ellipsoids of uniaxial and biaxial shape and a transverse central dipole. The Landau point is found to turn into an I-NB line for the three-center model with a large dipole moment. For the biaxial ellipsoids, a line of Landau points is observed even in the absence of the dipoles.

  9. Phase-field model for reconstructed stepped surface.

    PubMed

    Nakamura, Kanna; Margetis, Dionisios

    2013-07-01

    We formulate a phase-field, or diffuse-interface, model for the evolution of stepped surfaces under surface diffusion in the presence of distinct material parameters across nanoscale terraces. In the sharp-interface limit, our model reduces to a Burton-Cabrera-Frank (BCF)-type theory for the motion of noninteracting steps separating inhomogeneous terraces. This setting aims to capture features of reconstructed semiconductor, e.g., Si surfaces below the roughening transition. Our work forms an extension of the phase-field construction by Hu et al. [Physica D 241, 77 (2012)].

  10. Cascade modeling of single and two-phase turbulence

    NASA Astrophysics Data System (ADS)

    Bolotnov, Igor A.

    The analysis of turbulent two-phase flows requires closure models in order to perform reliable computational multiphase fluid dynamics (CFMD) analyses. A turbulence cascade model, which tracks the evolution of the turbulent kinetic energy between the various eddy sizes, has been developed for the analysis of the single and bubbly two-phase turbulence. Various flows are considered including the decay of isotropic grid-induced turbulence, uniform shear flow and turbulent channel flow. The model has been developed using a "building block" approach by moving from modeling of simpler turbulent flows (i.e., homogeneous, isotropic decay) to more involved turbulent flows (i.e., non-homogeneous channel flow). The spectral cascade-transport model's performance has been assessed against a number of experimental and direct numerical simulation (DNS) results.

  11. Gas-phase diffusion in porous media: Comparison of models

    SciTech Connect

    Webb, S.W.

    1998-09-01

    Two models are commonly used to analyze gas-phase diffusion in porous media in the presence of advection, the Advective-Dispersive Model (ADM) and the Dusty-gas Model (DGM). The ADM, which is used in TOUGH2, is based on a simple linear addition of advection calculated by Darcy`s law and ordinary diffusion using Fick`s law with a porosity-tortuosity-gas saturation multiplier to account for the porous medium. Another approach for gas-phase transport in porous media is the Dusty-Gas Model. This model applies the kinetic theory of gases to the gaseous components and the porous media (or dust) to combine transport due to diffusion and advection that includes porous medium effects. The two approaches are compared in this paper.

  12. Simplified three-phase transformer model for electromagnetic transient studies

    SciTech Connect

    Chimklai, S.; Marti, J.R.

    1995-07-01

    This paper presents a simplified high-frequency model for three-phase, two- and three-winding transformers. The model is based on the classical 60-Hz equivalent circuit, extended to high frequencies by the addition of the winding capacitances and the synthesis of the frequency-dependent short-circuit branch by an RLC equivalent network. By retaining the T-form of the classical model, it is possible to separate the frequency-dependent series branch from the constant-valued shunt capacitances. Since the short-circuit branch can be synthesized by a minimum-phase-shift rational approximation, the mathematical complications of fitting mutual impedance or admittance functions are avoided and the model is guaranteed to be numerically absolutely stable. Experimental tests were performed on actual power transformers to determine the parameters of the model. EMTP simulation results are also presented.

  13. Phase-field modeling of shock-induced α- γ phase transformation of RDX

    NASA Astrophysics Data System (ADS)

    Rahul, -; de, Suvranu

    2015-06-01

    A thermodynamically consistent continuum phase field model has been developed to investigate the role of shock-induced α- γ phase transition in the sensitivity of RDX. Dislocations and phase transformations are distinguished and modeled within a crystal plasticity framework. The Landau potential is derived for the finite elastic deformation analysis. The response of the shock loaded RDX crystal is obtained by solving the continuum momentum equation along with phase evolution equation using a Helmholtz free energy functional, which consists of elastic potential energy and local interfacial energy that follows from the Cahn-Hilliard formalism. We observe that the orientations for which there is a resolved shear stress along the slip direction, the material absorbs large shear strain through plastic deformation, allowing it to be less sensitive as less mechanical work is available for temperature rise. Therefore, plastic slip should be associated with greater shear relaxation and, hence, decreased sensitivity. For elastic orientations, large shear stress arises from steric hindrance that may provides much more mechanical work to increase the temperature and hence more sensitive to detonation. Our simulations suggest that the α- γ phase transformation in RDX may be associated with the increased temperature rise and hence the shock sensitivity. The authors gratefully acknowledge the support of this work through Office of Naval Research (ONR) Grants N000140810462 and N000141210527 with Dr. Clifford Bedford as the cognizant Program Manager.

  14. Quantification of carbamazepine, carbamazepine-10,11-epoxide, phenytoin and phenobarbital in plasma samples by stir bar-sorptive extraction and liquid chromatography.

    PubMed

    Queiroz, Regina Helena Costa; Bertucci, Carlo; Malfará, Wilson Roberto; Dreossi, Sônia Aparecida Carvalho; Chaves, Andréa Rodrigues; Valério, Daniel Augusto Rodrigues; Queiroz, Maria Eugênia Costa

    2008-09-29

    A sensitive and reproducible stir bar-sorptive extraction and high-performance liquid chromatography-UV detection (SBSE/HPLC-UV) method for therapeutic drug monitoring of carbamazepine, carbamazepine-10,11-epoxide, phenytoin and phenobarbital in plasma samples is described and compared with a liquid:liquid extraction (LLE/HPLC-UV) method. Important factors in the optimization of SBSE efficiency such as pH, extraction time and desorption conditions (solvents, mode magnetic stir, mode ultrasonic stir, time and number of steps) assured recoveries ranging from 72 to 86%, except for phenytoin (62%). Separation was obtained using a reverse phase C18 column with UV detection (210nm). The mobile phase consisted of water:acetonitrile (78:22, v/v). The SBSE/HPLC-UV method was linear over a working range of 0.08-40.0microgmL(-1) for carbamazepine, carbamazepine-10,11-epoxide and phenobarbital and 0.125-40.0microgmL(-1) for phenytoin, The intra-assay and inter-assay precision and accuracy were studied at three concentrations (1.0, 4.0 and 20.0microgmL(-1)). The intra-assay coefficients of variation (CVs) for all compounds were less than 8.8% and all inter-CVs were less than 10%. Limits of quantification were 0.08microgmL(-1) for carbamazepine, carbamazepine-10,11-epoxide and phenobarbital and 0.125microgmL(-1) for phenytoin. No interference of the drugs normally associated with antiepileptic drugs was observed. Based on figures of merit results, the SBSE/HPLC-UV proved adequate for antiepileptic drugs analyses from therapeutic levels. This method was successfully applied to the analysis of real samples and was as effective as the LLE/HPLC-UV method.

  15. Biochar characteristics produced from food-processing products and their sorptive capacity for mercury and phenanthrene

    NASA Astrophysics Data System (ADS)

    Fotopoulou, Kalliopi N.; Karapanagioti, Hrissi K.; Manariotis, Ioannis D.

    2015-04-01

    Various organic-rich wastes including wood chips, animal manure, and crop residues have been used for biochar production. Biochar is used as an additive to soils to sequester carbon and improve soil fertility but its use as a sorbent for environmental remediation processes is gaining increased attention. Surface properties such as point of zero charge, surface area and pore volume, surface topography, surface functional groups and acid-base behavior are important factors, which affect sorption efficiency. Understanding the surface alteration of biochars increases our understanding of the pollutant-sorbent interaction. The scope of the present work was to evaluate the effect of key characteristics of biochars on their sorptive properties. Raw materials for biochar production were evaluated including byproducts from brewering, coffee, wine, and olive oil industry. The charring process was performed at different temperatures under limited-oxygen conditions using specialized containers. The surface area, the pore volume, and the average pore size of the biochars were determined. Open surface area and micropore volume were determined using t-plot method and Harkins & Jura equation. Raw food-processing waste demonstrates low surface area that increases by 1 order of magnitude by thermal treatment up to 750oC. At temperatures from 750 up to 900oC, pyrolysis results to biochars with surface areas 210-700 m2/g. For the same temperature range, a high percentage (46 to73%) of the pore volume of the biochars is due to micropores. Positive results were obtained when high surface area biochars were tested for their ability to remove organic (i.e. phenanthrene) and inorganic (i.e. mercury) compounds from aqueous solutions. All these properties point to new materials that can effectively be used for environmental remediation.

  16. Covalent immobilization of graphene onto stainless steel wire for jacket-free stir bar sorptive extraction.

    PubMed

    Zhang, Wenpeng; Zhang, Zixin; Zhang, Juan; Meng, Jiawei; Bao, Tao; Chen, Zilin

    2014-05-23

    Stainless steel wire is a good substrate for jacket-free stir bar sorptive extraction (SBSE). In this work, we present the first example of chemical modification of graphene on stainless steel wire (SSW) for SBSE. Bio-inspired polydopamine was firstly modified on the SSW covalently; then graphene oxide was introduced and reacted with amino groups of polydopamine layer. The modification of polydopamine and graphene can be repeated by a layer-by-layer strategy, resulting in control of the thickness of graphene layer and increase of extraction capability. The prepared covalently immobilized graphene-stainless steel wire (G-SSW) exhibited good stability under stirring, ultrasonication and treatment with commonly used organic solvents, basic and acidic solutions. Application as stir bar for SBSE, G-SSW was found to possess good extraction efficiency towards pollutant polyaromatic hydrocarbons (PAHs), with enrichment factors from 10086 to 16896. After optimization of conditions, G-SSW based SBSE was coupled HPLC for determination of PAHs in environmental and food samples. The quantitative method has low limits of detection of 0.2-50pg/mL, which is better than some reported SBSE-HPLC methods. The method shows wide linear range (200-5000, 10-1000 and 1-1000pg/mL), good linearity (r≥0.9950) and good reproducibility (RSD≤4.97%). The method has been applied to soil and food samples, with good selectivity and good recoveries ranging from 88.5-113.6%. Copyright © 2014 Elsevier B.V. All rights reserved.

  17. Relation between Soil Order and Sorptive Capacity for Dissolved Organic Carbon

    SciTech Connect

    Heal, Katherine R; Brandt, Craig C; Mayes, Melanie; Phillips, Jana Randolph; Jardine, Philip M

    2012-01-01

    Soils have historically been considered a temporary sink for organic C, but deeper soils may serve as longer term C sinks due to the sorption of dissolved organic C (DOC) onto Fe- and clay-rich mineral soil particles. This project provides an improved understanding and predictive capability of the physical and chemical properties of deep soils that control their sorptive capacities for DOC. Two hundred thirteen subsurface soil samples (72 series from five orders) were selected from the eastern and central United States. A characterized natural DOC source was added to the soils, and the Langmuir sorption equation was fitted to the observed data by adjusting the maximum DOC sorption capacity (Q{sub max}) and the binding coefficient (k). Different isotherm shapes were observed for Ultisols, Alfisols, and Mollisols due to statistically significant differences in the magnitude of k, while Q{sub max} was statistically invariant among these three orders. Linear regressions were performed on the entire database and as a function of soil order to correlate Langmuir fitted parameters with measured soil properties, e.g., pH, clay content, total organic C (TOC), and total Fe oxide content. Together, textural clay and Fe oxide content accounted for 35% of the variation in Q{sub max} in the database, and clay was most important for Alfisols and Ultisols. The TOC content, however, accounted for 27% of the variation in Q{sub max} in Mollisols. Soil pH accounted for 45% of the variation in k for the entire database, 41% for Mollisols, and 22% for Alfisols. Our findings demonstrate that correlations between Langmuir parameters and soil properties are different for different soil orders and that k is a more sensitive parameter for DOC sorption than is Q{sub max} for temperate soils from the central and eastern United States.

  18. Modeling and Simulation of Plasmonic Lithography Process with Coupling Between Electromagnetic Wave Model, Phase Field Model and Heat Transfer Model

    NASA Astrophysics Data System (ADS)

    Chao, Ion Hong

    Plasmonic lithography may become a mainstream nano-fabrication technique in the future. Experimental results show that feature size with 22 nm resolution can be achieved by plasmonic lithography [1]. In Pan's experiment, a plasmonic lens is used to focus the laser energy with resolution much higher than the diffraction limit and thereby create features in the thermally sensitive material layer. The energy transport mechanisms are still not fully understood in the plasmonic lithography process. In order to predict the lithography resolution and explore the energy transport mechanisms involved in the process, customized electromagnetic wave and heat transfer models were developed in COMSOL. Parametric studies on both operating parameters and material properties were performed to optimize the lithography process. The parametric studies showed that the lithography process can be improved by either reducing the thickness of the phase change material layer or using a material with smaller real refractive index for that layer. Moreover, a phase field model was also developed in COMSOL to investigate the phase separation mechanism involved in creating features in plasmonic lithography. By including the effect of bond energy in this model, phase separation was obtained from the phase field model under isothermal conditions with speed much faster than the classical diffusion theory can predict. Mathematical transformation was applied to the phase field model, which was necessary for solving numerical issues to obtain the result of complete phase separation. Under isothermal conditions, the phase field model confirmed the fact that the speed of phase separation is determined by both particle mobility and thermodynamic driving force. The fast phase separation in the phase change material is mainly due to strong thermodynamic driving force from the bond energy. The phase field model was coupled with a heat transfer model to simulate phase separation under laser pulse heating

  19. Regional Air Quality Model Application of the Aqueous-Phase ...

    EPA Pesticide Factsheets

    In most ecosystems, atmospheric deposition is the primary input of mercury. The total wet deposition of mercury in atmospheric chemistry models is sensitive to parameterization of the aqueous-phase reduction of divalent oxidized mercury (Hg2+). However, most atmospheric chemistry models use a parameterization of the aqueous-phase reduction of Hg2+ that has been shown to be unlikely under normal ambient conditions or use a non mechanistic value derived to optimize wet deposition results. Recent laboratory experiments have shown that Hg2+ can be photochemically reduced to elemental mercury (Hg) in the aqueous-phase by dissolved organic matter and a mechanism and the rate for Hg2+ photochemical reduction by dicarboxylic acids (DCA) has been proposed. For the first time in a regional scale model, the DCA mechanism has been applied. The HO2-Hg2+ reduction mechanism, the proposed DCA reduction mechanism, and no aqueous-phase reduction (NAR) of Hg2+ are evaluated against weekly wet deposition totals, concentrations and precipitation observations from the Mercury Deposition Network (MDN) using the Community Multiscale Air Quality (CMAQ) model version 4.7.1. Regional scale simulations of mercury wet deposition using a DCA reduction mechanism evaluated well against observations, and reduced the bias in model evaluation by at least 13% over the other schemes evaluated, although summertime deposition estimates were still biased by −31.4% against observations. The use of t

  20. Finite-temperature phase transitions in the ionic Hubbard model

    NASA Astrophysics Data System (ADS)

    Kim, Aaram J.; Choi, M. Y.; Jeon, Gun Sang

    2014-04-01

    We investigate paramagnetic metal-insulator transitions in the infinite-dimensional ionic Hubbard model at finite temperatures. By means of the dynamical mean-field theory with an impurity solver of the continuous-time quantum Monte Carlo method, we show that an increase in the interaction strength brings about a crossover from a band insulating phase to a metallic one, followed by a first-order transition to a Mott insulating phase. The first-order transition turns into a crossover above a certain critical temperature, which becomes higher as the staggered lattice potential is increased. Further, analysis of the temperature dependence of the energy density discloses that the intermediate metallic phase is a Fermi liquid. It is also found that the metallic phase is stable against strong staggered potentials even at very low temperatures.

  1. Dynamical phase transition in the open Dicke model

    PubMed Central

    Klinder, Jens; Keßler, Hans; Wolke, Matthias; Mathey, Ludwig; Hemmerich, Andreas

    2015-01-01

    The Dicke model with a weak dissipation channel is realized by coupling a Bose–Einstein condensate to an optical cavity with ultranarrow bandwidth. We explore the dynamical critical properties of the Hepp–Lieb–Dicke phase transition by performing quenches across the phase boundary. We observe hysteresis in the transition between a homogeneous phase and a self-organized collective phase with an enclosed loop area showing power-law scaling with respect to the quench time, which suggests an interpretation within a general framework introduced by Kibble and Zurek. The observed hysteretic dynamics is well reproduced by numerically solving the mean-field equation derived from a generalized Dicke Hamiltonian. Our work promotes the understanding of nonequilibrium physics in open many-body systems with infinite range interactions. PMID:25733892

  2. Phase locking in driven integrate-and-fire neuron models

    NASA Astrophysics Data System (ADS)

    Bedell, Christopher; Engelbrecht, Jan R.

    2006-03-01

    We investigate phase locking between a particular non-linear oscillator and a periodic drive. The non-linear equation we study is a reduced version of the celebrated Hodgkin-Huxley equations, which we couple to a cosine drive representing an EEG Rhythm. This model is motivated by the growing interest in the role of the exact timing of action potentials in neurons. For instance, electro-physiology experiments indicate that the phase differences between action potential times and large-scale oscillatory neuron activity (EEG rhythms) carry reliable information. We study various thresholds for phase locking and the delicate interplay between coherence and decoherence leading to chaos near these phase-locking thresholds.

  3. Instabilities near the QCD phase transition in the holographic models

    NASA Astrophysics Data System (ADS)

    Gürsoy, Umut; Lin, Shu; Shuryak, Edward

    2013-11-01

    This paper discusses phenomena close to the critical QCD temperature, using the holographic model. One issue studied is the overcooled high-T phase, in which we calculate quasinormal sound modes. We do not find instabilities associated with other first-order phase transitions, but nevertheless observe drastic changes in sound propagation and dissipation. The rest of the paper considers a cluster of the high-T phase in the UV in coexistence with the low-T phase, in a simplified ansatz in which the wall separating them is positioned only in the holographic coordinate. This allows one to find the force on the wall and classical motion of the cluster. When classical motion is forbidden, we evaluate the tunneling probability through the remaining barrier.

  4. Nuclear pasta phases within the quark-meson coupling model

    NASA Astrophysics Data System (ADS)

    Grams, Guilherme; Santos, Alexandre M.; Panda, Prafulla K.; Providência, Constança; Menezes, Débora P.

    2017-05-01

    In this work, the low-density regions of nuclear and neutron star matter are studied. The search for the existence of nuclear pasta phases in this region is performed within the context of the quark-meson coupling (QMC) model, which incorporates quark degrees of freedom. Fixed proton fractions are considered, as well as nuclear matter in β equilibrium at zero temperature. We discuss the recent attempts to better understand the surface energy in the coexistence phases regime and we present results that show the existence of the pasta phases subject to some choices of the surface energy coefficient. We also analyze the influence of the nuclear pasta on some neutron star properties. The equation of state containing the pasta phase will be part of a complete grid for future use in supernova simulations.

  5. Dividing phases in two-phase flow and modeling of interfacial drag

    SciTech Connect

    Narumo, T.; Rajamaeki, M.

    1997-07-01

    Different models intended to describe one-dimensional two-phase flow are considered in this paper. The following models are introduced: conventional six-equation model, conventional model equipped with terms taking into account nonuniform transverse velocity distribution of the phases, several virtual mass models and a model in which the momentum equations have been derived by using the principles of Separation of the Flow According to Velocity (SFAV). The dynamics of the models have been tested by comparing their characteristic velocities to each other and against experimental data. The results show that the SFAV-model makes a hyperbolic system and predicts the propagation velocities of disturbances with the same order of accuracy as the best tested virtual mass models. Furthermore, the momentum interaction terms for the SFAV-model are considered. These consist of the wall friction terms and the interfacial friction term. The authors model wall friction with two independent terms describing the effect of each fluid on the wall separately. In the steady state, a relationship between the slip velocity and friction coefficients can be derived. Hence, the friction coefficients for the SFAV-model can be calculated from existing correlations, viz. from a drift-flux correlation and a wall friction correlation. The friction model was tested by searching steady-state distributions in a partial BWR fuel channel and comparing the relaxed values with the drift-flux correlation, which agreed very well with each other. In addition, response of the flow to a sine-wave disturbance in the water inlet flux was calculated as function of frequency. The results of the models differed from each other already with frequency of order 5 Hz, while the time constant for the relaxation, obtained from steady-state distribution calculation, would have implied significant differences appear not until with frequency of order 50 Hz.

  6. Modeling of crude oil biodegradation using two phase partitioning bioreactor.

    PubMed

    Fakhru'l-Razi, A; Peyda, Mazyar; Ab Karim Ghani, Wan Azlina Wan; Abidin, Zurina Zainal; Zakaria, Mohamad Pauzi; Moeini, Hassan

    2014-01-01

    In this work, crude oil biodegradation has been optimized in a solid-liquid two phase partitioning bioreactor (TPPB) by applying a response surface methodology based d-optimal design. Three key factors including phase ratio, substrate concentration in solid organic phase, and sodium chloride concentration in aqueous phase were taken as independent variables, while the efficiency of the biodegradation of absorbed crude oil on polymer beads was considered to be the dependent variable. Commercial thermoplastic polyurethane (Desmopan®) was used as the solid phase in the TPPB. The designed experiments were carried out batch wise using a mixed acclimatized bacterial consortium. Optimum combinations of key factors with a statistically significant cubic model were used to maximize biodegradation in the TPPB. The validity of the model was successfully verified by the good agreement between the model-predicted and experimental results. When applying the optimum parameters, gas chromatography-mass spectrometry showed a significant reduction in n-alkanes and low molecular weight polycyclic aromatic hydrocarbons. This consequently highlights the practical applicability of TPPB in crude oil biodegradation. © 2014 American Institute of Chemical Engineers.

  7. Phase transition and surface sublimation of a mobile Potts model.

    PubMed

    Bailly-Reyre, A; Diep, H T; Kaufman, M

    2015-10-01

    We study in this paper the phase transition in a mobile Potts model by the use of Monte Carlo simulation. The mobile Potts model is related to a diluted Potts model, which is also studied here by a mean-field approximation. We consider a lattice where each site is either vacant or occupied by a q-state Potts spin. The Potts spin can move from one site to a nearby vacant site. In order to study the surface sublimation, we consider a system of Potts spins contained in a recipient with a concentration c defined as the ratio of the number of Potts spins N(s) to the total number of lattice sites N(L)=N(x)×N(y)×N(z). Taking into account the attractive interaction between the nearest-neighboring Potts spins, we study the phase transitions as functions of various physical parameters such as the temperature, the shape of the recipient, and the spin concentration. We show that as the temperature increases, surface spins are detached from the solid phase to form a gas in the empty space. Surface order parameters indicate different behaviors depending on the distance to the surface. At high temperatures, if the concentration is high enough, the interior spins undergo a first-order phase transition to an orientationally disordered phase. The mean-field results are shown as functions of temperature, pressure, and chemical potential, which confirm in particular the first-order character of the transition.

  8. Phase-field modeling of the beta to omega phase transformation in Zr–Nb alloys

    DOE PAGES

    Yeddu, Hemantha Kumar; Lookman, Turab

    2015-05-01

    A three-dimensional elastoplastic phase-field model is developed, using the Finite Element Method (FEM), for modeling the athermal beta to omega phase transformation in Zr–Nb alloys by including plastic deformation and strain hardening of the material. The microstructure evolution during athermal transformation as well as under different stress states, e.g. uni-axial tensile and compressive, bi-axial tensile and compressive, shear and tri-axial loadings, is studied. The effects of plasticity, stress states and the stress loading direction on the microstructure evolution as well as on the mechanical properties are studied. The input data corresponding to a Zr – 8 at.% Nb alloy aremore » acquired from experimental studies as well as by using the CALPHAD method. Our simulations show that the four different omega variants grow as ellipsoidal shaped particles. Our results show that due to stress relaxation, the athermal phase transformation occurs slightly more readily in the presence of plasticity compared to that in its absence. The evolution of omega phase is different under different stress states, which leads to the differences in the mechanical properties of the material. The variant selection mechanism, i.e. formation of different variants under different stress loading directions, is also nicely captured by our model.« less

  9. Phase-field modeling of the beta to omega phase transformation in Zr–Nb alloys

    SciTech Connect

    Yeddu, Hemantha Kumar; Lookman, Turab

    2015-05-01

    A three-dimensional elastoplastic phase-field model is developed, using the Finite Element Method (FEM), for modeling the athermal beta to omega phase transformation in Zr–Nb alloys by including plastic deformation and strain hardening of the material. The microstructure evolution during athermal transformation as well as under different stress states, e.g. uni-axial tensile and compressive, bi-axial tensile and compressive, shear and tri-axial loadings, is studied. The effects of plasticity, stress states and the stress loading direction on the microstructure evolution as well as on the mechanical properties are studied. The input data corresponding to a Zr – 8 at.% Nb alloy are acquired from experimental studies as well as by using the CALPHAD method. Our simulations show that the four different omega variants grow as ellipsoidal shaped particles. Our results show that due to stress relaxation, the athermal phase transformation occurs slightly more readily in the presence of plasticity compared to that in its absence. The evolution of omega phase is different under different stress states, which leads to the differences in the mechanical properties of the material. The variant selection mechanism, i.e. formation of different variants under different stress loading directions, is also nicely captured by our model.

  10. Modeling Human Population Separation History Using Physically Phased Genomes.

    PubMed

    Song, Shiya; Sliwerska, Elzbieta; Emery, Sarah; Kidd, Jeffrey M

    2017-01-01

    Phased haplotype sequences are a key component in many population genetic analyses since variation in haplotypes reflects the action of recombination, selection, and changes in population size. In humans, haplotypes are typically estimated from unphased sequence or genotyping data using statistical models applied to large reference panels. To assess the importance of correct haplotype phase on population history inference, we performed fosmid pool sequencing and resolved phased haplotypes of five individuals from diverse African populations (including Yoruba, Esan, Gambia, Maasai, and Mende). We physically phased 98% of heterozygous SNPs into haplotype-resolved blocks, obtaining a block N50 of 1 Mbp. We combined these data with additional phased genomes from San, Mbuti, Gujarati, and Centre de'Etude du Polymorphism Humain European populations and analyzed population size and separation history using the pairwise sequentially Markovian coalescent and multiple sequentially Markovian coalescent models. We find that statistically phased haplotypes yield a more recent split-time estimation compared with experimentally phased haplotypes. To better interpret patterns of cross-population coalescence, we implemented an approximate Bayesian computation approach to estimate population split times and migration rates by fitting the distribution of coalescent times inferred between two haplotypes, one from each population, to a standard isolation-with-migration model. We inferred that the separation between hunter-gatherer populations and other populations happened ∼120-140 KYA, with gene flow continuing until 30-40 KYA; separation between west-African and out-of-African populations happened ∼70-80 KYA; while the separation between Maasai and out-of-African populations happened ∼50 KYA. Copyright © 2017 by the Genetics Society of America.

  11. Modeling Human Population Separation History Using Physically Phased Genomes

    PubMed Central

    Song, Shiya; Sliwerska, Elzbieta; Emery, Sarah; Kidd, Jeffrey M.

    2017-01-01

    Phased haplotype sequences are a key component in many population genetic analyses since variation in haplotypes reflects the action of recombination, selection, and changes in population size. In humans, haplotypes are typically estimated from unphased sequence or genotyping data using statistical models applied to large reference panels. To assess the importance of correct haplotype phase on population history inference, we performed fosmid pool sequencing and resolved phased haplotypes of five individuals from diverse African populations (including Yoruba, Esan, Gambia, Maasai, and Mende). We physically phased 98% of heterozygous SNPs into haplotype-resolved blocks, obtaining a block N50 of 1 Mbp. We combined these data with additional phased genomes from San, Mbuti, Gujarati, and Centre de’Etude du Polymorphism Humain European populations and analyzed population size and separation history using the pairwise sequentially Markovian coalescent and multiple sequentially Markovian coalescent models. We find that statistically phased haplotypes yield a more recent split-time estimation compared with experimentally phased haplotypes. To better interpret patterns of cross-population coalescence, we implemented an approximate Bayesian computation approach to estimate population split times and migration rates by fitting the distribution of coalescent times inferred between two haplotypes, one from each population, to a standard isolation-with-migration model. We inferred that the separation between hunter-gatherer populations and other populations happened ∼120–140 KYA, with gene flow continuing until 30–40 KYA; separation between west-African and out-of-African populations happened ∼70–80 KYA; while the separation between Maasai and out-of-African populations happened ∼50 KYA. PMID:28049708

  12. Thermal phase transition in a QCD-like holographic model

    SciTech Connect

    Evans, Nick; Threlfall, Ed

    2008-11-15

    We investigate the high-temperature phase of a dilaton flow deformation of the anti-de Sitter/conformal field theory correspondence. We argue that these geometries should be interpreted as the N=4 gauge theory perturbed by a SO(6) invariant scalar mass and that the high-temperature phase is just the well-known anti-de Sitter-Schwarzschild solution. We compute, within supergravity, the resulting Hawking-Page phase transition, which in this model can be interpreted as a deconfining transition in which the vacuum expectation value for the operator TrF{sup 2} dissolves. In the presence of quarks the model also displays a simultaneous chiral symmetry restoring transition with the Goldstone mode and other quark bound states dissolving into the thermal bath.

  13. Gas phase metal cluster model systems for heterogeneous catalysis.

    PubMed

    Lang, Sandra M; Bernhardt, Thorsten M

    2012-07-14

    Since the advent of intense cluster sources, physical and chemical properties of isolated metal clusters are an active field of research. In particular, gas phase metal clusters represent ideal model systems to gain molecular level insight into the energetics and kinetics of metal-mediated catalytic reactions. Here we summarize experimental reactivity studies as well as investigations of thermal catalytic reaction cycles on small gas phase metal clusters, mostly in relation to the surprising catalytic activity of nanoscale gold particles. A particular emphasis is put on the importance of conceptual insights gained through the study of gas phase model systems. Based on these concepts future perspectives are formulated in terms of variation and optimization of catalytic materials e.g. by utilization of bimetals and metal oxides. Furthermore, the future potential of bio-inspired catalytic material systems are highlighted and technical developments are discussed.

  14. Quantitative phase-field modeling for wetting phenomena.

    PubMed

    Badillo, Arnoldo

    2015-03-01

    A new phase-field model is developed for studying partial wetting. The introduction of a third phase representing a solid wall allows for the derivation of a new surface tension force that accounts for energy changes at the contact line. In contrast to other multi-phase-field formulations, the present model does not need the introduction of surface energies for the fluid-wall interactions. Instead, all wetting properties are included in a unique parameter known as the equilibrium contact angle θeq. The model requires the solution of a single elliptic phase-field equation, which, coupled to conservation laws for mass and linear momentum, admits the existence of steady and unsteady compact solutions (compactons). The representation of the wall by an additional phase field allows for the study of wetting phenomena on flat, rough, or patterned surfaces in a straightforward manner. The model contains only two free parameters, a measure of interface thickness W and β, which is used in the definition of the mixture viscosity μ=μlϕl+μvϕv+βμlϕw. The former controls the convergence towards the sharp interface limit and the latter the energy dissipation at the contact line. Simulations on rough surfaces show that by taking values for β higher than 1, the model can reproduce, on average, the effects of pinning events of the contact line during its dynamic motion. The model is able to capture, in good agreement with experimental observations, many physical phenomena fundamental to wetting science, such as the wetting transition on micro-structured surfaces and droplet dynamics on solid substrates.

  15. Consistent regularization and renormalization in models with inhomogeneous phases

    NASA Astrophysics Data System (ADS)

    Adhikari, Prabal; Andersen, Jens O.

    2017-02-01

    In many models in condensed matter and high-energy physics, one finds inhomogeneous phases at high density and low temperature. These phases are characterized by a spatially dependent condensate or order parameter. A proper calculation requires that one takes the vacuum fluctuations of the model into account. These fluctuations are ultraviolet divergent and must be regularized. We discuss different ways of consistently regularizing and renormalizing quantum fluctuations, focusing on momentum cutoff, symmetric energy cutoff, and dimensional regularization. We apply these techniques calculating the vacuum energy in the Nambu-Jona-Lasinio model in 1 +1 dimensions in the large-Nc limit and in the 3 +1 dimensional quark-meson model in the mean-field approximation both for a one-dimensional chiral-density wave.

  16. A Dissipative Particle Dynamics model for two-phase flows

    NASA Astrophysics Data System (ADS)

    Tiwari, Anupam

    2005-11-01

    A Dissipative Particle Dynamics (DPD) model for two-phase flows is presented. The new model, unlike existing models [1, 2], uses different cut-off radii for the attractive and repulsive components of the inter-particle interaction potential and allows for larger density ratios between the phases. Surface tension arises due to the attractive component and a forcing term that depends on higher order density gradients. The model is shown to reproduce the Laplace law and analytical results for drop oscillations. A new method that couples a Lennard-Jones type potential with a coarse-grained potential is also presented. References: [1] Pagonabarraga, I. and Frenkel, D. (2001). Journal of Chemical Physics, 115(11): 5015-5026. [2] Warren, P.B. (2003). Physical Review E. 68. 066702: 1-8.

  17. Dynamic model of a three-phase power transformer

    SciTech Connect

    Dolinar, D.; Pihler, J.; Grcar, B. . Faculty of Technical Sciences)

    1993-10-01

    An adequate mathematical model of a three-phase power transformer is one of the important elements in the programs for the computer analysis of power system transients. Featured in this paper is the simulation model of a three-phase, three-limb core-type power transformer. Non-linear effects of saturation, hysteresis and eddy currents are considered. Two ways of creating major and minor hysteresis loops are presented. The transformer model, described by a system of time dependent differential equations, is solved by an efficient numerical algorithm. The behavior of the transformer model during switching-in and fault transients, as well as other types of transients, has been tested. The computed transient waveforms are compared with the measured ones of there exists very close agreement between them.

  18. A two phase harmonic model for left ventricular function.

    PubMed

    Dubi, Shay; Dubi, Chen; Dubi, Yonatan

    2007-11-01

    A minimal model for mechanical motion of the left ventricle is proposed. The model assumes the left ventricle to be a harmonic oscillator with two distinct phases, simulating the systolic and diastolic phases, at which both the amplitude and the elastic constant of the oscillator are different. Taking into account the pressure within the left ventricle, the model shows qualitative agreement with functional parameters of the left ventricle. The model allows for a natural explanation of heart failure with preserved systolic left ventricular function, also termed diastolic heart failure. Specifically, the rise in left ventricular filling pressures following increased left-ventricular wall stiffness is attributed to a mechanism aimed at preserving heart rate and cardiac output.

  19. The phase-field model in tumor growth

    NASA Astrophysics Data System (ADS)

    Travasso, Rui D. M.; Castro, Mario; Oliveira, Joana C. R. E.

    2011-01-01

    Tumor growth is becoming a central problem in biophysics both from its social and medical interest and, more fundamentally, because it is a remarkable example of an emergent complex system. Focusing on the description of the spatial and dynamical features of tumor growth, in this paper we review recent tumor modeling approaches using a technique borrowed from materials science: the phase-field models. These models allow us, with a large degree of generality, to identify the paramount mechanisms causing the uncontrolled growth of tumor cells as well as to propose new guidelines for experimentation both in simulation and in the laboratory. We finish by discussing open directions of research in phase-field modeling of tumor growth to catalyze the interest of physicists and mathematicians in this emergent field.

  20. Modelling Galaxies with a 3D Multi-Phase ISM

    NASA Astrophysics Data System (ADS)

    Harfst, Stefan; Theis, Christian; Hensler, Gerhard

    We present a modified TREE-SPH code to model galaxies in three dimensions. The model includes a multi-phase description of the interstellar medium which combines two numerical techniques. A diffuse warm/hot gas phase is modelled by SPH, whereas a cloudy medium is represented by a sticky particle scheme. Interaction processes (such as star formation and feedback), cooling, and mixing by condensation and evaporation, are taken into account. Here we apply our model to the evolution of a Milky Way type galaxy. After an initial stage, a quasi-equilibrium state is reached. It is characterised by a star formation rate of ~1 Msolar yr-1. Condensation and evaporation rates are in balance at 0.1-1 Msolar yr-1.

  1. Mechanism modeling for phase fraction measurement with ultrasound attenuation in oil–water two-phase flow

    NASA Astrophysics Data System (ADS)

    Su, Qian; Tan, Chao; Dong, Feng

    2017-03-01

    When measuring the phase fraction of oil–water two-phase flow with the ultrasound attenuation, the phase distribution and fraction have direct influence on the attenuation coefficient. Therefore, the ultrasound propagation at various phase fractions and distributions were investigated. Mechanism models describing phase fraction with the ultrasound attenuation coefficient were established by analyzing the interaction between ultrasound and two-phase flow by considering the scattering, absorption and diffusion effect. Experiments were performed to verify the theoretical analysis, and the test results gave good agreement with the theoretical analysis. When the dispersed phase fraction is low, the relationship between ultrasound attenuation coefficient and phase fraction is of monotonic linearity; at higher dispersed phase fraction, ultrasound attenuation coefficient presents an irregular response to the dispersed phase fraction. The presented mechanism models give reasonable explanations about the trend of ultrasound attenuation.

  2. Chiral matrix model for the phase transition in QCD

    NASA Astrophysics Data System (ADS)

    Pisarski, Robert D.; Skokov, Vladimir

    2016-12-01

    We discuss how to model chiral symmetry restoration with an effective theory of deconfinement. The model includes fluctuations in the quarks to one loop order, while the mesons of the sigma model are treated in mean field approximation. We note that a new counterterm is required at T = 0, and a novel form of symmetry breaking at T ≠ 0. We discuss how to incorporate tetraquark states, representing JP =0+ scalar mesons, into a linear sigma model. We suggest that their effect upon the chiral phase transition is small.

  3. Phase transition in the Sznajd model with independence

    NASA Astrophysics Data System (ADS)

    Sznajd-Weron, K.; Tabiszewski, M.; Timpanaro, A. M.

    2011-11-01

    We propose a model of opinion dynamics which describes two major types of social influence —conformity and independence. Conformity in our model is described by the so-called outflow dynamics (known as Sznajd model). According to sociologists' suggestions, we introduce also a second type of social influence, known in social psychology as independence. Various social experiments have shown that the level of conformity depends on the society. We introduce this level as a parameter of the model and show that there is a continuous phase transition between conformity and independence.

  4. Speech enhancement using the modified phase-opponency model.

    PubMed

    Deshmukh, Om D; Espy-Wilson, Carol Y; Carney, Laurel H

    2007-06-01

    In this paper we present a model called the Modified Phase-Opponency (MPO) model for single-channel speech enhancement when the speech is corrupted by additive noise. The MPO model is based on the auditory PO model, proposed for detection of tones in noise. The PO model includes a physiologically realistic mechanism for processing the information in neural discharge times and exploits the frequency-dependent phase properties of the tuned filters in the auditory periphery by using a cross-auditory-nerve-fiber coincidence detection for extracting temporal cues. The MPO model alters the components of the PO model such that the basic functionality of the PO model is maintained but the properties of the model can be analyzed and modified independently. The MPO-based speech enhancement scheme does not need to estimate the noise characteristics nor does it assume that the noise satisfies any statistical model. The MPO technique leads to the lowest value of the LPC-based objective measures and the highest value of the perceptual evaluation of speech quality measure compared to other methods when the speech signals are corrupted by fluctuating noise. Combining the MPO speech enhancement technique with our aperiodicity, periodicity, and pitch detector further improves its performance.

  5. Typical Phases of Transformative Learning: A Practice-Based Model

    ERIC Educational Resources Information Center

    Nohl, Arnd-Michael

    2015-01-01

    Empirical models of transformative learning offer important insights into the core characteristics of this concept. Whereas previous analyses were limited to specific social groups or topical terrains, this article empirically typifies the phases of transformative learning on the basis of a comparative analysis of various social groups and topical…

  6. Generic phase coexistence in the totally asymmetric kinetic Ising model

    NASA Astrophysics Data System (ADS)

    Godrèche, Claude; Luck, Jean-Marc

    2017-07-01

    The physical analysis of generic phase coexistence in the North-East-Center Toom model was originally given by Bennett and Grinstein. The gist of their argument relies on the dynamics of interfaces and droplets. We revisit the same question for a specific totally asymmetric kinetic Ising model on the square lattice. This nonequilibrium model possesses the remarkable property that its stationary-state measure in the absence of a magnetic field coincides with that of the usual ferromagnetic Ising model. We use both analytical arguments and numerical simulations in order to make progress in the quantitative understanding of the phenomenon of generic phase coexistence. At zero temperature a mapping onto the TASEP allows an exact determination of the time-dependent shape of the ballistic interface sweeping a large square minority droplet of up or down spins. At finite temperature, measuring the mean lifetime of such a droplet allows an accurate measurement of its shrinking velocity v, which depends on temperature T and magnetic field h. In the absence of a magnetic field, v vanishes with an exponent Δ_v≈2.5+/-0.2 as the critical temperature T c is approached. At fixed temperature in the ordered phase, v vanishes at the phase-boundary fields +/- h_b(T) which mark the limits of the coexistence region. The latter fields vanish with an exponent Δ_h≈3.2+/-0.3 as T c is approached.

  7. Typical Phases of Transformative Learning: A Practice-Based Model

    ERIC Educational Resources Information Center

    Nohl, Arnd-Michael

    2015-01-01

    Empirical models of transformative learning offer important insights into the core characteristics of this concept. Whereas previous analyses were limited to specific social groups or topical terrains, this article empirically typifies the phases of transformative learning on the basis of a comparative analysis of various social groups and topical…

  8. Isogeometric Analysis for Topology Optimization with a Phase Field Model

    DTIC Science & Technology

    2011-09-01

    in combination with a time–adaptive scheme which allowed to efficiently capture the fast and intermitted variations in time typically occuring in the...scheme that allows a very efficient solution of the problem, which, in analogy to other phase field models, exhibits fast and intermittent variations

  9. Phase-field modeling of dry snow metamorphism.

    PubMed

    Kaempfer, Thomas U; Plapp, Mathis

    2009-03-01

    Snow on the ground is a complex three-dimensional porous medium consisting of an ice matrix formed by sintered snow crystals and a pore space filled with air and water vapor. If a temperature gradient is imposed on the snow, a water vapor gradient in the pore space is induced and the snow microstructure changes due to diffusion, sublimation, and resublimation: the snow metamorphoses. The snow microstructure, in turn, determines macroscopic snow properties such as the thermal conductivity of a snowpack. We develop a phase-field model for snow metamorphism that operates on natural snow microstructures as observed by computed x-ray microtomography. The model takes into account heat and mass diffusion within the ice matrix and pore space, as well as phase changes at the ice-air interfaces. Its construction is inspired by phase-field models for alloy solidification, which allows us to relate the phase-field to a sharp-interface formulation of the problem without performing formal matched asymptotics. To overcome the computational difficulties created by the large difference between diffusional and interface-migration time scales, we introduce a method for accelerating the numerical simulations that formally amounts to reducing the heat- and mass-diffusion coefficients while maintaining the correct interface velocities. The model is validated by simulations for simple one- and two-dimensional test cases. Furthermore, we perform qualitative metamorphism simulations on natural snow structures to demonstrate the potential of the approach.

  10. Phase space analysis of some interacting Chaplygin gas models

    NASA Astrophysics Data System (ADS)

    Khurshudyan, M.; Myrzakulov, R.

    2017-02-01

    In this paper we discuss a phase space analysis of various interacting Chaplygin gas models in general relativity. Linear and nonlinear sign changeable interactions are considered. For each case appropriate late time attractors of field equations are found. The Chaplygin gas is one of the dark fluids actively considered in modern cosmology due to the fact that it is a joint model of dark energy and dark matter.

  11. Characterizing Phase Transitions in a Model of Neutral Evolutionary Dynamics

    NASA Astrophysics Data System (ADS)

    Scott, Adam; King, Dawn; Bahar, Sonya

    2013-03-01

    An evolutionary model was recently introduced for sympatric, phenotypic evolution over a variable fitness landscape with assortative mating (Dees & Bahar 2010). Organisms in the model are described by coordinates in a two-dimensional phenotype space, born at random coordinates with limited variation from their parents as determined by a mutation parameter, mutability. The model has been extended to include both neutral evolution and asexual reproduction in Scott et al (submitted). It has been demonstrated that a second order, non-equilibrium phase transition occurs for the temporal dynamics as the mutability is varied, for both the original model and for neutral conditions. This transition likely belongs to the directed percolation universality class. In contrast, the spatial dynamics of the model shows characteristics of an ordinary percolation phase transition. Here, we characterize the phase transitions exhibited by this model by determining critical exponents for the relaxation times, characteristic lengths, and cluster (species) mass distributions. Missouri Research Board; J.S. McDonnell Foundation

  12. Phase equilibria in model surfactants forming Langmuir monolayers.

    PubMed

    Ramírez, E; Santana, A; Cruz, A; López, G E

    2007-12-14

    The study of Langmuir monolayers has generated the attention of researchers because of their unique properties and their not well understood phase equilibrium. These monolayers exhibit interesting phase diagrams where the unusual liquid-liquid equilibrium can be observed for a single component monolayer. Monte Carlo computer simulations in the virtual Gibbs ensemble were used to obtain the phase diagram of Langmuir monolayers. The liquid-vapor and liquid-liquid phase equilibria were considered by constructing the Cailletet-Mathias phase diagrams. By using the Ising model and the rectilinear approximations the identification of the critical properties for both equilibria was determined. These critical parameters were calculated as a function of the strength of the interaction between the surfactant molecules and the aqueous subphase. As a result, we have identified the coexistence between a liquid expanded state (LES)-vapor and the liquid condensed state-LES, in agreement with experimental and theoretical evidence in the literature. We obtained a clear separation of phases and a strong dependence on the strength of the solvent used. Namely, as the interaction between the solvent and the head of the surfactant increases, the critical properties also increase. Equilibrium states were characterized by computing thermodynamic quantities as a function of temperature and solvent strength.

  13. Holographic model for the paramagnetism/antiferromagnetism phase transition

    NASA Astrophysics Data System (ADS)

    Cai, Rong-Gen; Yang, Run-Qiu

    2015-04-01

    In this paper we build a holographic model of paramagnetism/antiferromagnetism phase transition, which is realized by introducing two real antisymmetric tensor fields coupling to the background gauge field strength and interacting with each other in a dyonic black brane background. In the case without an external magnetic field and in low temperatures, the magnetic moments condense spontaneously in an antiparallel manner with the same magnitude and the time reversal symmetry is also broken spontaneously (if the boundary spatial dimension is more than 2, spatial rotational symmetry is broken spontaneously as well), which leads to an antiferromagnetic phase. In the case with the weak external magnetic field, the magnetic susceptibility density has a peak at the critical temperature and satisfies the Curie-Weiss law in the paramagnetic phase of antiferromagnetism. In the strong external magnetic field case, there is a critical magnetic field Bc in the antiferromagnetic phase: when the magnetic field reaches Bc, the system will return into the paramagnetic phase by a second order phase transition.

  14. Multiscale Modeling of Shock-Induced Phase Transitions in Iron

    NASA Astrophysics Data System (ADS)

    Carter, Emily; Caspersen, Kyle; Lew, Adrian; Ortiz, Michael

    2004-03-01

    Multiscale Modeling of Shock-Induced Phase Transitions in Iron Emily Carter, Kyle Caspersen, Adrian Lew and Michael Ortiz We investigate the bcc to hcp phase transition in iron under both pressure and shear. We use DFT to map out the energy landscape of uniformly deformed iron, including its equation of state and its elastic moduli as a function of volume. >From these data we construct a nonlinear-elastic energy density which gives the energy density for arbitrary - not necessarily small - deformations. The energy density contains two wells corresponding to the bcc and hcp phases. We take this multi-well energy density as a basis for the investigation of the effect of shear on the phase diagram of iron. We allow for mixed states consisting alternating lamellae of bcc and hcp phases, and, for each macroscopic deformation, we determine the optimal microstructure of the mixed state by energy minimization using a sequential-lamination algorithm. We find that the superposition of shearing deformation on a volume change has the effect of inducing mixed states of varying spatial complexity, and of markedly lowering the critical transformation pressure. Indeed, we find that shear must be taken into consideration in order to obtain agreement with measured transformation pressures. Finally, we demonstrate how the microstructure model can be integrated into large-scale finite element calculations of shocked iron.

  15. Two-fluid model for two-phase flow

    SciTech Connect

    Ishii, M.

    1987-01-01

    The two-fluid model formulation is discussed in detail. The emphasis of the paper is on the three-dimensional formulation and the closure issues. The origin of the interfacial and turbulent transfer terms in the averaged formulation is explained and their original mathematical forms are examined. The interfacial transfer of mass, momentum, and energy is proportional to the interfacial area and driving force. This is not a postulate but a result of the careful examination of the mathematical form of the exact interfacial terms. These two effects are considered separately. Since all the interfacial transfer terms involve the interfacial area concentration, the accurate modeling of the local interfacial area concentration is the first step to be taken for a development of a reliable two-fluid model closure relations. The interfacial momentum interaction has been studied in terms of the standard-drag, lift, virtual mass, and Basset forces. Available analytical and semi-empirical correlations and closure relations are reviewed and existing shortcomings are pointed out. The other major area of importance is the modeling of turbulent transfer in two-phase flow. The two-phase flow turbulence problem is coupled with the phase separation problem even in a steady-state fully developed flow. Thus the two-phase turbulence cannot be understood without understanding the interfacial drag and lift forces accurately. There are some indications that the mixing length type model may not be sufficient to describe the three-dimensional turbulent and flow structures. Although it is a very difficult challenge, the two-phase flow turbulence should be investigated both experimentally and analytically with long time-scale research. 87 refs.

  16. Consideration of a Phase Change Model Based on Apparent Phase Equilibrium

    NASA Astrophysics Data System (ADS)

    Kashiwada, S.; Iga, Y.

    2015-12-01

    It has been known that cavity volume is underestimated and there is a discrepancy between predicted and measured breakdown characteristics for the numerical simulation of unsteady cavitation around a hydrofoil at high angle of attack. Therefore, in this study, in order to predict the cavity volume with high accuracy, the phenomena that gas phase increases even at a pressure higher than saturated vapour pressure which is known as aeration is modelled, and applied to phase change term. It was assumed that the precipitation of dissolved air is promoted by mechanical stimulation such as Reynolds stress in unsteady flow. The effectivity of the proposed model is discussed through the comparison among some kinds of components of the pressure variation.

  17. Model mismatch analysis and compensation for modal phase measuring deflectometry

    DOE PAGES

    Huang, Lei; Xue, Junpeng; Gao, Bo; ...

    2017-01-11

    The correspondence residuals due to the discrepancy between the reality and the shape model in use are analyzed for the modal phase measuring deflectometry. Slope residuals are calculated from these discrepancies between the modal estimation and practical acquisition. Since the shape mismatch mainly occurs locally, zonal integration methods which are good at dealing with local variations are used to reconstruct the height residual for compensation. Finally, results of both simulation and experiment indicate the proposed height compensation method is effective, which can be used as a post-complement for the modal phase measuring deflectometry.

  18. Phase-field-crystal methodology for modeling of structural transformations.

    PubMed

    Greenwood, Michael; Rottler, Jörg; Provatas, Nikolas

    2011-03-01

    We introduce and characterize free-energy functionals for modeling of solids with different crystallographic symmetries within the phase-field-crystal methodology. The excess free energy responsible for the emergence of periodic phases is inspired by classical density-functional theory, but uses only a minimal description for the modes of the direct correlation function to preserve computational efficiency. We provide a detailed prescription for controlling the crystal structure and introduce parameters for changing temperature and surface energies, so that phase transformations between body-centered-cubic (bcc), face-centered-cubic (fcc), hexagonal-close-packed (hcp), and simple-cubic (sc) lattices can be studied. To illustrate the versatility of our free-energy functional, we compute the phase diagram for fcc-bcc-liquid coexistence in the temperature-density plane. We also demonstrate that our model can be extended to include hcp symmetry by dynamically simulating hcp-liquid coexistence from a seeded crystal nucleus. We further quantify the dependence of the elastic constants on the model control parameters in two and three dimensions, showing how the degree of elastic anisotropy can be tuned from the shape of the direct correlation functions.

  19. Phase diagram of the lattice G2 Higgs model

    NASA Astrophysics Data System (ADS)

    Wellegehausen, Björn H.; Wipf, Andreas; Wozar, Christian

    2011-06-01

    We study the phases and phase transition lines of the finite temperature G2 Higgs model. Our work is based on an efficient local hybrid Monte-Carlo algorithm which allows for accurate measurements of expectation values, histograms, and susceptibilities. On smaller lattices we calculate the phase diagram in terms of the inverse gauge coupling β and the hopping parameter κ. For κ→0 the model reduces to G2 gluodynamics and for κ→∞ to SU(3) gluodynamics. In both limits the system shows a first order confinement-deconfinement transition. We show that the first order transitions at asymptotic values of the hopping parameter are almost joined by a line of first order transitions. A careful analysis reveals that there exists a small gap in the line where the first order transitions turn into continuous transitions or a crossover region. For β→∞ the gauge degrees of freedom are frozen and one finds a nonlinear O(7) sigma model which exhibits a second order transition from a massive O(7) symmetric to a massless O(6) symmetric phase. The corresponding second order line for large β remains second order for intermediate β until it comes close to the gap between the two first order lines. Besides this second order line and the first order confinement-deconfinement transitions we find a line of monopole-driven bulk transitions which do not interfere with the confinement-deconfinment transitions.

  20. Phase Transition Behavior in a Neutral Evolution Model

    NASA Astrophysics Data System (ADS)

    King, Dawn; Scott, Adam; Maric, Nevena; Bahar, Sonya

    2014-03-01

    The complexity of interactions among individuals and between individuals and the environment make agent based modeling ideal for studying emergent speciation. This is a dynamically complex problem that can be characterized via the critical behavior of a continuous phase transition. Concomitant with the main tenets of natural selection, we allow organisms to reproduce, mutate, and die within a neutral phenotype space. Previous work has shown phase transition behavior in an assortative mating model with variable fitness landscapes as the maximum mutation size (μ) was varied (Dees and Bahar, 2010). Similarly, this behavior was recently presented in the work of Scott et al. (2013), even on a completely neutral landscape, for bacterial-like fission as well as for assortative mating. Here we present another neutral model to investigate the `critical' phase transition behavior of three mating types - assortative, bacterial, and random - in a phenotype space as a function of the percentage of random death. Results show two types of phase transitions occurring for the parameters of the population size and the number of clusters (an analogue of species), indicating different evolutionary dynamics for system survival and clustering. This research was supported by funding from: University of Missouri Research Board and James S. McDonnell Foundation.

  1. Assessment of commercially available polymeric materials for sorptive microextraction of priority and emerging nonpolar organic pollutants in environmental water samples.

    PubMed

    Blanco-Zubiaguirre, Laura; Delgado, Alejandra; Ros, Oihana; Posada-Ureta, Oscar; Vallejo, Asier; Prieto, Ailette; Olivares, Maitane; Etxebarria, Nestor

    2014-10-01

    Among the different organic pollutants, persistent organic pollutants and emerging organic contaminants (EOCs) are of particular concern due to their potentially dangerous effects on the ecosystems and on human health. In the framework of the analysis of some of these organic pollutants in water samples, sorptive extraction devices have proven to be adequate for their monitoring. The efficiency of four commercially available and low-cost polymeric materials [polypropylene, poly(ethylene terephthalate), Raffia, and polyethersulfone (PES)] for the simultaneous extraction of 16 organic compounds from five different families from environmental water samples was evaluated in this work. Firstly, the homogeneity of the sorbent materials was confirmed by means of Raman spectroscopy. After the optimization of the parameters affecting the extraction and the liquid desorption steps, it was found that PES showed the largest efficiencies for slightly polar analytes and, to a lesser extent, for nonpolar analytes. Additionally, Raffia rendered good extraction efficiencies for nonpolar compounds. Thus sorptive extraction methods followed by large volume injection-programmable temperature vaporizer-gas chromatography-mass spectrometry were validated using PES and Raffia as sorbent materials. The validation of the method provided good linearity (0.978 < r (2) < 0.999 for PES and 0.977 < r (2) < 0.999 for Raffia), adequate repeatability (below 19 % and 14 % for PES and Raffia, respectively), and low method detection limits (low ng · l(-1) level). Finally, these materials were applied to the analysis of contaminants in environmental water samples.

  2. Modeling the Drosophila melanogaster circadian oscillator via phase optimization.

    PubMed

    Bagheri, Neda; Lawson, Michael J; Stelling, Jörg; Doyle, Francis J

    2008-12-01

    The circadian clock, which coordinates daily physiological behaviors of most organisms, maintains endogenous (approximately 24 h) cycles and simultaneously synchronizes to the 24-h environment due to its inherent robustness to environmental perturbations coupled with a sensitivity to specific environmental stimuli. In this study, the authors develop a detailed mathematical model that characterizes the Drosophila melanogaster circadian network. This model incorporates the transcriptional regulation of period, timeless, vrille , PAR-domain protein 1, and clock gene and protein counterparts. The interlocked positive and negative feedback loops that arise from these clock components are described primarily through mass-action kinetics (with the exception of regulated gene expression) and without the use of explicit time delays. System parameters are estimated via a genetic algorithm-based optimization of a cost function that relies specifically on circadian phase behavior since amplitude measurements are often noisy and do not account for the unique entrainment features that define circadian oscillations. Resulting simulations of this 29-state ordinary differential equation model comply with fitted wild-type experimental data, demonstrating accurate free-running (23.24-h periodic) and entrained (24-h periodic) circadian dynamics. This model also predicts unfitted mutant phenotype behavior by illustrating short and long periodicity, robust oscillations, and arrhythmicity. This mechanistic model also predicts light-induced circadian phase resetting (as described by the phase-response curve) that are in line with experimental observations.

  3. Modeling the Drosophila melanogaster Circadian Oscillator via Phase Optimization

    PubMed Central

    Bagheri, Neda; Lawson, Michael J.; Stelling, Jörg; Doyle, Francis J.

    2009-01-01

    The circadian clock, which coordinates daily physiological behaviors of most organisms, maintains endogenous (approximately 24 h) cycles and simultaneously synchronizes to the 24-h environment due to its inherent robustness to environmental perturbations coupled with a sensitivity to specific environmental stimuli. In this study, the authors develop a detailed mathematical model that characterizes the Drosophila melanogaster circadian network. This model incorporates the transcriptional regulation of period, time-less, vrille, PAR-domain protein 1, and clock gene and protein counterparts. The interlocked positive and negative feedback loops that arise from these clock components are described primarily through mass-action kinetics (with the exception of regulated gene expression) and without the use of explicit time delays. System parameters are estimated via a genetic algorithm-based optimization of a cost function that relies specifically on circadian phase behavior since amplitude measurements are often noisy and do not account for the unique entrainment features that define circadian oscillations. Resulting simulations of this 29-state ordinary differential equation model comply with fitted wild-type experimental data, demonstrating accurate free-running (23.24-h periodic) and entrained (24-h periodic) circadian dynamics. This model also predicts unfitted mutant phenotype behavior by illustrating short and long periodicity, robust oscillations, and arrhythmicity. This mechanistic model also predicts light-induced circadian phase resetting (as described by the phase-response curve) that are in line with experimental observations. PMID:19060261

  4. Network inoculation: Heteroclinics and phase transitions in an epidemic model

    NASA Astrophysics Data System (ADS)

    Yang, Hui; Rogers, Tim; Gross, Thilo

    2016-08-01

    In epidemiological modelling, dynamics on networks, and, in particular, adaptive and heterogeneous networks have recently received much interest. Here, we present a detailed analysis of a previously proposed model that combines heterogeneity in the individuals with adaptive rewiring of the network structure in response to a disease. We show that in this model, qualitative changes in the dynamics occur in two phase transitions. In a macroscopic description, one of these corresponds to a local bifurcation, whereas the other one corresponds to a non-local heteroclinic bifurcation. This model thus provides a rare example of a system where a phase transition is caused by a non-local bifurcation, while both micro- and macro-level dynamics are accessible to mathematical analysis. The bifurcation points mark the onset of a behaviour that we call network inoculation. In the respective parameter region, exposure of the system to a pathogen will lead to an outbreak that collapses but leaves the network in a configuration where the disease cannot reinvade, despite every agent returning to the susceptible class. We argue that this behaviour and the associated phase transitions can be expected to occur in a wide class of models of sufficient complexity.

  5. Phase-field elasticity model based on mechanical jump conditions

    NASA Astrophysics Data System (ADS)

    Schneider, Daniel; Tschukin, Oleg; Choudhury, Abhik; Selzer, Michael; Böhlke, Thomas; Nestler, Britta

    2015-05-01

    Computational models based on the phase-field method typically operate on a mesoscopic length scale and resolve structural changes of the material and furthermore provide valuable information about microstructure and mechanical property relations. An accurate calculation of the stresses and mechanical energy at the transition region is therefore indispensable. We derive a quantitative phase-field elasticity model based on force balance and Hadamard jump conditions at the interface. Comparing the simulated stress profiles calculated with Voigt/Taylor (Annalen der Physik 274(12):573, 1889), Reuss/Sachs (Z Angew Math Mech 9:49, 1929) and the proposed model with the theoretically predicted stress fields in a plate with a round inclusion under hydrostatic tension, we show the quantitative characteristics of the model. In order to validate the elastic contribution to the driving force for phase transition, we demonstrate the absence of excess energy, calculated by Durga et al. (Model Simul Mater Sci Eng 21(5):055018, 2013), in a one-dimensional equilibrium condition of serial and parallel material chains. To validate the driving force for systems with curved transition regions, we relate simulations to the Gibbs-Thompson equilibrium condition (Johnson and Alexander, J Appl Phys 59(8):2735, 1986).

  6. Sketch the migration of Dictyostelium discoideum using phase field model

    NASA Astrophysics Data System (ADS)

    Zhang, Yunsong; Camley, Brian; Rappel, Wouter-Jan; Levine, Herbert

    Cell migration plays an important role in a lot of biological processes, like chemotaxis, wound healing, and cancer metastasis. The fact it is highly integrated has brought great challenges, physical and mathematical, to the modeling efforts. Recently, a phase field model, which couples cellular reaction dynamics, intra-cellular hydrodynamics, cell-substrate adhesions and deformable cell boundaries, has successfully captured some characteristics of moving cells, including morphological change, cytosolic actin flow pattern, periodic migration and so on. Here we apply the phase field model to sketch the migration of Dictyostelium discoideum, which shows a completely different moving pattern from the cells (like fish keratocyte) in our previous attempts. And we will also compare our results with some experimental observations, not only on the cell morphology, but also on the traction force patterns on the substrate.

  7. GPU accelerated numerical simulations of viscoelastic phase separation model.

    PubMed

    Yang, Keda; Su, Jiaye; Guo, Hongxia

    2012-07-05

    We introduce a complete implementation of viscoelastic model for numerical simulations of the phase separation kinetics in dynamic asymmetry systems such as polymer blends and polymer solutions on a graphics processing unit (GPU) by CUDA language and discuss algorithms and optimizations in details. From studies of a polymer solution, we show that the GPU-based implementation can predict correctly the accepted results and provide about 190 times speedup over a single central processing unit (CPU). Further accuracy analysis demonstrates that both the single and the double precision calculations on the GPU are sufficient to produce high-quality results in numerical simulations of viscoelastic model. Therefore, the GPU-based viscoelastic model is very promising for studying many phase separation processes of experimental and theoretical interests that often take place on the large length and time scales and are not easily addressed by a conventional implementation running on a single CPU.

  8. Topological phase transition in the Scheidegger model of river networks

    NASA Astrophysics Data System (ADS)

    Oppenheim, Jacob N.; Magnasco, Marcelo O.

    2012-08-01

    Transport networks are found at the heart of myriad natural systems, yet are poorly understood, except for the case of river networks. The Scheidegger model, in which rivers are convergent random walks, has been studied only in the case of flat topography, ignoring the variety of curved geometries found in nature. Embedding this model on a cone, we find a convergent and a divergent phase, corresponding to few, long basins and many, short basins, respectively, separated by a singularity, indicating a phase transition. Quantifying basin shape using Hacks law l˜ah gives distinct values for h, providing a method of testing our hypotheses. The generality of our model suggests implications for vascular morphology, in particular, differing number and shapes of arterial and venous trees.

  9. A Model for Heterogeneous Materials Undergoing Phase Transitions

    NASA Astrophysics Data System (ADS)

    Plohr, Jeeyeon

    2005-03-01

    We develop a macroscopic model for a heterogeneous material undergoing a phase transition. Such a continuum-level material model, which is needed in practical engineering calculations, must faithfully reflect the micromechanical response of the constituent materials. Using the method of cells, which is a homogenization technique, we derive the constitutive properties of a composite material, part of which undergoes a phase transition. Specifically, we study tungsten heavy alloy (WHA), in which tungsten grains are dispersed within a low-melting-temperature alloy matrix. This material has desirable static properties as a penetrator, but melting in the matrix occurs during loading. Simulations with our model predicts the properties of WHA with different compositions, which can then be optimized.

  10. Stability of detonations for an idealized condensed-phase model

    NASA Astrophysics Data System (ADS)

    Short, M.; Anguelova, I. I.; Aslam, T. D.; Bdzil, J. B.; Henrick, A. K.; Sharpe, G. J.

    The stability of travelling wave Chapmanvon Neumannring type is formulated for a general system that incorporates the idealized gas and condensed-phase (liquid or solid) detonation models. The general model consists of a two-component mixture with a one-step irreversible reaction between reactant and product. The reaction rate has both temperature and pressure sensitivities and has a variable reaction order. The idealized condensed-phase model assumes a pressure-sensitive reaction rate, a constant-=3, and invokes the strong shock limit. A linear stability analysis of the steady, planar, ZND detonation wave for the general model is conducted using a normal-mode approach. An asymptotic analysis of the eigenmode structure at the end of the reaction zone is conducted, and spatial boundedness (closure) conditions formally derived, whose precise form depends on the magnitude of the detonation overdrive and reaction order. A scaling analysis of the transonic flow region for ChapmanJouguet detonations. Neutral stability boundaries are calculated for the idealized condensed-phase model for one- and two-dimensional perturbations. Comparisons of the growth rates and frequencies predicted by the normal-mode analysis for an unstable detonation are made with a numerical solution of the reactive Euler equations. The numerical calculations are conducted using a new, high-order algorithm that employs a shock-fitting strategy, an approach that has significant advantages over standard shock-capturing methods for calculating unstable detonations. For the idealized condensed-phase model, nonlinear numerical solutions are also obtained to study the long-time behaviour of one- and two-dimensional unstable Chapman-Jouguet ZND waves.

  11. Numerical Modelling of the Expansion Phase of Vapor Explosions

    NASA Astrophysics Data System (ADS)

    Hwang, Moonkyu

    When a cold liquid is brought into contact with a molten material with a temperature significantly higher than the liquid boiling point, an explosive interaction, involving sudden fragmentation of some of the molten material and rapid evaporation of the liquid, takes place. This phenomenon is referred to as a "vapor explosion" or "steam explosion". In the event of a core meltdown accident in a light water reactor, the molten fuel can interact with cooling water inside or outside the reactor vessel and cause a vapor explosion. The mechanical energy released during such an explosion can result in structural damage, and ultimately may lead to the release of radioactive material into the environment. Vapor explosions are extremely fast transients, involving a flow field consisting of at least three distinct phases, accompanied by thermal non-equilibrium and strong interfacial transfer processes. The objective of this research was to mechanistically model the expansion phase of a vapor explosion. A transient three-dimensional, three -fluid thermal hydraulic model was developed. Coolant liquid plus fragmented fuel particles, coolant vapor plus noncondensables and unfragmented fuel constitute the three fluids. Hydrodynamic and thermal interactions between the three phases were mechanistically treated, using flow regime-dependent models. The models were incorporated into a computer code, in which the conservation equations are cast in finite-difference form and are numerically solved using the point-relaxation method. The code was utilized in parametric and sensitivity calculations aimed at assessing the significance of interfacial transfer processes, and the effect of the premixture initial conditions on the phenomenology of the expansion phase of steam explosions. The initial conditions for the expansion phase were estimated by assuming that the propagation phase was a constant volume heat exchange process. Parametric results indicate that thermal and mechanical

  12. A Temperature-Dependent Phase-Field Model for Phase Separation and Damage

    NASA Astrophysics Data System (ADS)

    Heinemann, Christian; Kraus, Christiane; Rocca, Elisabetta; Rossi, Riccarda

    2017-03-01

    In this paper we study a model for phase separation and damage in thermoviscoelastic materials. The main novelty of the paper consists in the fact that, in contrast with previous works in the literature concerning phase separation and damage processes in elastic media, in our model we encompass thermal processes, nonlinearly coupled with the damage, concentration and displacement evolutions. More particularly, we prove the existence of "entropic weak solutions", resorting to a solvability concept first introduced in uc(Feireisl) (Comput Math Appl 53:461-490, 2007) in the framework of Fourier-Navier-Stokes systems and then recently employed in uc(Feireisl) et al. (Math Methods Appl Sci 32:1345-1369, 2009) and uc(Rocca) and uc(Rossi) (Math Models Methods Appl Sci 24:1265-1341, 2014) for the study of PDE systems for phase transition and damage. Our global-in-time existence result is obtained by passing to the limit in a carefully devised time-discretization scheme.

  13. Reservoir modeling of the Phase II Hot Dry Rock System

    SciTech Connect

    Zyvoloski, G.

    1984-01-01

    The Phase II system has been created with a series of hydraulic fracturing experiments at the Fenton Hill Hot Dry Rock site. Experiment 2032, the largest of the fracturing operations, involved injecting 5.6 million gallons (21,200m/sup 3/) of water into wellbore EE-2 over the period December 6-9, 1983. The experiment has been modeled using geothermal simulator FEHM developed at Los Alamos National Laboratory. The modeling effort has produced strong evidence of a large highly fractured reservoir. Two long term heat extraction schemes for the reservoir are studied with the model.

  14. Herbert Hoover Dike (HHD) Phase 1A Groundwater Model

    DTIC Science & Technology

    2010-07-01

    34,675 ft for Reach 3, and 492,822 ft for combined reaches 1 , 2, and 3. ERDC/CHL TR-10-5 68 Table C50 . Cross-sectional flow comparison between "with...ER D C/ CH L TR - 1 0- 5 Herbert Hoover Dike (HHD) Phase 1A Groundwater Model Co as ta l a nd H yd ra ul ic s La bo ra to ry Hwai...structure underlying Herbert Hoover Dike (Reaches 1 through 3). This report describes the background and goal, the modeling approach, the modeling tools

  15. Conservation laws for two-phase filtration models

    NASA Astrophysics Data System (ADS)

    Baikov, V. A.; Ibragimov, N. H.; Zheltova, I. S.; Yakovlev, A. A.

    2014-02-01

    The paper is devoted to investigation of group properties of a one-dimensional model of two-phase filtration in porous medium. Along with the general model, some of its particular cases widely used in oil-field development are discussed. The Buckley-Leverett model is considered in detail as a particular case of the one-dimensional filtration model. This model is constructed under the assumption that filtration is one-dimensional and horizontally directed, the porous medium is homogeneous and incompressible, the filtering fluids are also incompressible. The model of "chromatic fluid" filtration is also investigated. New conservation laws and particular solutions are constructed using symmetries and nonlinear self-adjointness of the system of equations.

  16. Chemometric optimization of the extraction and derivatization of parabens for their determination in water samples by rotating-disk sorptive extraction and gas chromatography mass spectrometry.

    PubMed

    Becerra-Herrera, Mercedes; Miranda, Valentina; Arismendi, Daniel; Richter, Pablo

    2018-01-01

    A combination of rotating disk sorptive extraction (RDSE) using Oasis® HLB as the sorbent phase and gas chromatography mass spectrometry (GC-MS) has been performed for the determination of four of the most widely used parabens: methylparaben, ethylparaben, propylparaben and n-butylparaben. The extraction and derivatization of the analytes in water samples were optimized by using factorial (screening) and Doehlert designs, thus reducing the number of analyses with the concomitant reduction of time, reagents, waste, samples and cost. Thus, a RDSE method using 20mL of sample was performed. The disk was rotated at 2900rpm for 70min at room temperature. After a desorption step and evaporation of solvent, a derivatization method using 5μL of N-methyl-N-(trimethylsilyl)trifluoroacetamide (MSTFA) for 15min at room temperature was used previously to inject the final extract into GC-MS. The detection limits and precision (%RSD) were lower than 0.05μgL(- 1) and 9.7% for the studied compounds, respectively. Recoveries were studied using effluent samples of a wastewater treatment plant (WWTP), with values higher than 80% being obtained. The applicability and reliability of this methodology were confirmed through the analysis of tap water and influents from Santiago, Chile, with concentration values ranging from 0.57 to 0.83μgL(- 1) in influents. The main advantage of the present RDSE method is that it is significantly faster than its counterpart by SBSE and requires a considerable lower volume of derivatizing agent. Copyright © 2017 Elsevier B.V. All rights reserved.

  17. Determination of organochlorine pesticides and chlorobenzenes in strawberries by using accelerated solvent extraction combined with sorptive enrichment and gas chromatography/mass spectrometry.

    PubMed

    Wennrich, L; Popp, P; Köller, G; Breuste, J

    2001-01-01

    An analytical scheme for the determination of several organochlorine pesticides like hexachlorocyclohexanes (HCHs) and DDX compounds (p,p'-DDE, p,p'-DDD, and p,p'-DDT) as well as chlorobenzenes in strawberries has been developed. The procedure is based on aqueous accelerated solvent extraction (ASE) followed by solid-phase microextraction (SPME) or stir bar sorptive extraction (SBSE) and subsequent thermodesorption-gas chromatography/mass spectrometry analysis. A 65 microm polydimethylsiloxane/ divinylbenzene fiber was chosen for the SPME experiments. Significant SPME and ASE parameters were optimized using spiked water and strawberry samples. For the ASE of the organochlorine compounds, a water-acetone mixture (90 + 10, v/v) as the extraction solvent, an extraction temperature of 120 degrees C, and 2 cycles of 10 min extraction proved optimal. The developed method was evaluated with respect to precision and limits of detection (LOD). The relative standard deviations of replicate ASE-SPME determinations (n = 5) were in the range of 4-24%. LOD values between 1 and 10 microg/kg were achieved with the exception of DDT and DDE (40 microg/kg). Using SBSE, the LOD of these compounds could be improved (2 and 5 microg/kg). The main advantages of this method are the avoidance of cleanup and concentration procedures as well as the significant reduction of the required volume of organic solvents. The described method was applied to the determination of the pollutants in strawberry samples collected from different allotment gardens in a potentially polluted area, the Bitterfeld-Wolfen region (Germany).

  18. Modeling the Phase Composition of Gas Condensate in Pipelines

    NASA Astrophysics Data System (ADS)

    Dudin, S. M.; Zemenkov, Yu D.; Shabarov, A. B.

    2016-10-01

    Gas condensate fields demonstrate a number of thermodynamic characteristics to be considered when they are developed, as well as when gas condensate is transported and processed. A complicated phase behavior of the gas condensate system, as well as the dependence of the extracted raw materials on the phase state of the deposit other conditions being equal, is a key aspect. Therefore, when designing gas condensate lines the crucial task is to select the most appropriate methods of calculating thermophysical properties and phase equilibrium of the transported gas condensate. The paper describes a physical-mathematical model of a gas-liquid flow in the gas condensate line. It was developed based on balance equations of conservation of mass, impulse and energy of the transported medium within the framework of a quasi-1D approach. Constitutive relationships are given separately, and practical recommendations on how to apply the research results are provided as well.

  19. Phase Transitions and Equilibrium Measures in Random Matrix Models

    NASA Astrophysics Data System (ADS)

    Martínez-Finkelshtein, A.; Orive, R.; Rakhmanov, E. A.

    2015-02-01

    The paper is devoted to a study of phase transitions in the Hermitian random matrix models with a polynomial potential. In an alternative equivalent language, we study families of equilibrium measures on the real line in a polynomial external field. The total mass of the measure is considered as the main parameter, which may be interpreted also either as temperature or time. Our main tools are differentiation formulas with respect to the parameters of the problem, and a representation of the equilibrium potential in terms of a hyperelliptic integral. Using this combination we introduce and investigate a dynamical system (system of ODEs) describing the evolution of families of equilibrium measures. On this basis we are able to systematically derive a number of new results on phase transitions, such as the local behavior of the system at all kinds of phase transitions, as well as to review a number of known ones.

  20. Modeling PSInSAR time series without phase unwrapping

    USGS Publications Warehouse

    Zhang, L.; Ding, X.; Lu, Zhiming

    2011-01-01

    In this paper, we propose a least-squares-based method for multitemporal synthetic aperture radar interferometry that allows one to estimate deformations without the need of phase unwrapping. The method utilizes a series of multimaster wrapped differential interferograms with short baselines and focuses on arcs at which there are no phase ambiguities. An outlier detector is used to identify and remove the arcs with phase ambiguities, and a pseudoinverse of the variance-covariance matrix is used as the weight matrix of the correlated observations. The deformation rates at coherent points are estimated with a least squares model constrained by reference points. The proposed approach is verified with a set of simulated data.

  1. Phase diagram of the half-filled ionic Hubbard model

    NASA Astrophysics Data System (ADS)

    Bag, Soumen; Garg, Arti; Krishnamurthy, H. R.

    2015-06-01

    We study the phase diagram of the ionic Hubbard model (IHM) at half filling on a Bethe lattice of infinite connectivity using dynamical mean-field theory (DMFT), with two impurity solvers, namely, iterated perturbation theory (IPT) and continuous time quantum Monte Carlo (CTQMC). The physics of the IHM is governed by the competition between the staggered ionic potential Δ and the on-site Hubbard U . We find that for a finite Δ and at zero temperature, long-range antiferromagnetic (AFM) order sets in beyond a threshold U =UA F via a first-order phase transition. For U smaller than UA F the system is a correlated band insulator. Both methods show a clear evidence for a quantum transition to a half-metal (HM) phase just after the AFM order is turned on, followed by the formation of an AFM insulator on further increasing U . We show that the results obtained within both methods have good qualitative and quantitative consistency in the intermediate-to-strong-coupling regime at zero temperature as well as at finite temperature. On increasing the temperature, the AFM order is lost via a first-order phase transition at a transition temperature TA F(U ,Δ ) [or, equivalently, on decreasing U below UA F(T ,Δ ) ], within both methods, for weak to intermediate values of U /t . In the strongly correlated regime, where the effective low-energy Hamiltonian is the Heisenberg model, IPT is unable to capture the thermal (Neel) transition from the AFM phase to the paramagnetic phase, but the CTQMC does. At a finite temperature T , DMFT +CTQMC shows a second phase transition (not seen within DMFT +IPT ) on increasing U beyond UA F. At UN>UA F , when the Neel temperature TN for the effective Heisenberg model becomes lower than T , the AFM order is lost via a second-order transition. For U ≫Δ , TN˜t2/U (1 -x2) , where x =2 Δ /U and thus TN increases with increase in Δ /U . In the three-dimensional parameter space of (U /t ,T /t ,andΔ /t ) , as T increases, the surface of first

  2. A phase field model of electrochemical impedance spectroscopy

    NASA Astrophysics Data System (ADS)

    Gathright, William

    One of the fundamental tenets of Material Science is the link between microstructure and material properties. As such, there is a need for a microstructure-sensitive model of electrochemistry. Phase field models have been designed to simulate systems with complex and evolving microstructures such as eutectic solidification and dendrite growth. The goal of this work is to extend phase field models into electrochemistry: with a chemical reaction model and a method of simulating electro-chemical impedance spectroscopy (EIS). The model given in the present work also forms the foundation for a microstructure-sensitive model of electrochemistry. EIS is a widely-used and powerful diagnostic technique in which the frequency-dependant impedance is measured. Though popular, data from EIS can be notoriously difficult to interpret. The present work also presents simulated EIS data, as well as explanations into the origins of common Nyquist plot features. At high-frequency, an analytic expression for the resistances is derived by analogy to Ohm's law. At low-frequency, the value for the resistance can be predicted by a simulated DC experiment. High- frequency capacitance originates in a difference in the current between the electrode and electrolyte. Low-frequency capacitance is defined by an “effective" surface charge, calculated by integrating the current over time rather than the charge density over distance. Depressed semicircle constant-phase element (CPE) behavior is also observed in the simulated data. Simulations with fast reaction kinetics exhibit power-law CPE impedance behavior, while simulations with a slow or no reaction are best explained by a combination of finite-length diffusion and electromigration. The model developed in this work is a tool to simulate, study, and interpret EIS data. Ultimately, it will serve as the foundation for a microstructure-sensitive model of electrochemistry.

  3. Phase-aware projection model for steganalysis of JPEG images

    NASA Astrophysics Data System (ADS)

    Holub, Vojtěch; Fridrich, Jessica

    2015-03-01

    State-of-the-art JPEG steganographic algorithms, such as J-UNIWARD, are currently better detected in the spatial domain rather than the JPEG domain. Rich models built from pixel residuals seem to better capture the impact of embedding than features constructed as co-occurrences of quantized JPEG coefficients. However, when steganalyzing JPEG steganographic algorithms in the spatial domain, the pixels' statistical properties vary because of the underlying 8 × 8 pixel grid imposed by the compression. In order to detect JPEG steganography more accurately, we split the statistics of noise residuals based on their phase w.r.t. the 8 × 8 grid. Because of the heterogeneity of pixels in a decompressed image, it also makes sense to keep the kernel size of pixel predictors small as larger kernels mix up qualitatively different statistics more, losing thus on the detection power. Based on these observations, we propose a novel feature set called PHase Aware pRojection Model (PHARM) in which residuals obtained using a small number of small-support kernels are represented using first-order statistics of their random projections as in the projection spatial rich model PSRM. The benefit of making the features "phase-aware" is shown experimentally on selected modern JPEG steganographic algorithms with the biggest improvement seen for J-UNIWARD. Additionally, the PHARM feature vector can be computed at a fraction of computational costs of existing projection rich models.

  4. Analysis of biogenic carbonyl compounds in rainwater by stir bar sorptive extraction technique with chemical derivatization and gas chromatography-mass spectrometry.

    PubMed

    Pang, Xiaobing; Lewis, Alastair C; Shaw, Marvin D

    2017-02-01

    Stir bar sorptive extraction is a powerful technique for the extraction and analysis of organic compounds in aqueous matrices. Carbonyl compounds are ubiquitous components in rainwater, however, it is a major challenge to accurately identify and sensitively quantify carbonyls from rainwater due to the complex matrix. A stir bar sorptive extraction technique was developed to efficiently extract carbonyls from aqueous samples following chemical derivatization by O-(2,3,4,5,6-pentafluorobenzyl) hydroxylamine hydrochloride. Several commercial stir bars in two sizes were used to simultaneously measure 29 carbonyls in aqueous samples with detection by gas chromatography with mass spectrometry. A 100 mL aqueous sample was extracted by stir bars and the analytes on stir bars were desorbed into a 2 mL solvent solution in an ultrasonic bath. The preconcentration Coefficient for different carbonyls varied between 30 and 45 times. The limits of detection of stir bar sorptive extraction with gas chromatography mass spectrometry for carbonyls (10-30 ng/L) were improved by ten times compared with other methods such as gas chromatography with electron capture detection and stir bar sorptive extraction with high-performance liquid chromatography and mass spectrometry. The technique was used to determine carbonyls in rainwater samples collected in York, UK, and 20 carbonyl species were quantified including glyoxal, methylglyoxal, isobutenal, 2-hydroxy ethanal.

  5. Determination of off-flavor compounds, 2-methylisoborneol and geosmin, in salmon fillets using stir bar sorptive extraction–thermal desorption coupled with gas chromatography–mass spectrometry

    USDA-ARS?s Scientific Manuscript database

    A sensitive and solvent-less method for the determination of musty and earthy off-flavor compounds, 2-methylisoborneol (MIB) and geosmin (GSM), in salmon tissue was developed using stir bar sorptive extraction -thermal desorption coupled with gas chromatography -mass spectrometry (SBSE -TD -GCMS). M...

  6. Analysis of biogenic carbonyl compounds in rainwater by stir bar sorptive extraction technique with chemical derivatization and gas chromatography‐mass spectrometry

    PubMed Central

    Lewis, Alastair C.; Shaw, Marvin D.

    2016-01-01

    Stir bar sorptive extraction is a powerful technique for the extraction and analysis of organic compounds in aqueous matrices. Carbonyl compounds are ubiquitous components in rainwater, however, it is a major challenge to accurately identify and sensitively quantify carbonyls from rainwater due to the complex matrix. A stir bar sorptive extraction technique was developed to efficiently extract carbonyls from aqueous samples following chemical derivatization by O‐(2,3,4,5,6‐pentafluorobenzyl) hydroxylamine hydrochloride. Several commercial stir bars in two sizes were used to simultaneously measure 29 carbonyls in aqueous samples with detection by gas chromatography with mass spectrometry. A 100 mL aqueous sample was extracted by stir bars and the analytes on stir bars were desorbed into a 2 mL solvent solution in an ultrasonic bath. The preconcentration Coefficient for different carbonyls varied between 30 and 45 times. The limits of detection of stir bar sorptive extraction with gas chromatography mass spectrometry for carbonyls (10–30 ng/L) were improved by ten times compared with other methods such as gas chromatography with electron capture detection and stir bar sorptive extraction with high‐performance liquid chromatography and mass spectrometry. The technique was used to determine carbonyls in rainwater samples collected in York, UK, and 20 carbonyl species were quantified including glyoxal, methylglyoxal, isobutenal, 2‐hydroxy ethanal. PMID:27928898

  7. APPLICATION OF STIR BAR SORPTIVE EXTRACTION TO ANALYSIS OF VOLATILE AND SEMIVOLATILE ORGANIC CHEMICALS OF POTENTIAL CONCERN IN SOLIDS AND AQUEOUS SAMPLES FROM THE HANFORD SITE

    SciTech Connect

    FRYE JM; KUNKEL JM

    2009-03-05

    Stir bar sorptive extraction was applied to aqueous and solid samples for the extraction and analysis of organic compounds from the Hanford chemicals of potential concern list, as identified in the vapor data quality objectives. The 222-S Laboratory analyzed these compounds from vapor samples on thermal desorption tubes as part of the Hanford Site industrial hygiene vapor sampling effort.

  8. Supporting Universal Prevention Programs: A Two-Phased Coaching Model

    PubMed Central

    Becker, Kimberly D.; Darney, Dana; Domitrovich, Celene; Keperling, Jennifer Pitchford; Ialongo, Nicholas S.

    2013-01-01

    Schools are adopting evidence-based programs designed to enhance students’ emotional and behavioral competencies at increasing rates (Hemmeter, Snyder, & Artman, 2011). At the same time, teachers express the need for increased support surrounding implementation of these evidence-based programs (Carter & Van Norman, 2010). Ongoing professional development in the form of coaching may enhance teacher skills and implementation (Noell et al., 2005; Stormont, Reinke, Newcomer, Darney, & Lewis, 2012). There exists a need for a coaching model that can be applied to a variety of teacher skill levels and one that guides coach decision-making about how best to support teachers. This article provides a detailed account of a two-phased coaching model with empirical support developed and tested with coaches and teachers in urban schools (Becker, Bradshaw, Domitrovich, & Ialongo, 2013). In the initial universal coaching phase, all teachers receive the same coaching elements regardless of their skill level. Then, in the tailored coaching phase, coaching varies according to the strengths and needs of each teacher. Specifically, more intensive coaching strategies are used only with teachers who need additional coaching supports whereas other teachers receive just enough support to consolidate and maintain their strong implementation. Examples of how coaches used the two-phased coaching model when working with teachers who were implementing two universal prevention programs (i.e., the PATHS® curriculum and PAX Good Behavior Game [PAX GBG]) provide illustrations of the application of this model. The potential reach of this coaching model extends to other school-based programs as well as other settings in which coaches partner with interventionists to implement evidence-based programs. PMID:23660973

  9. Supporting universal prevention programs: a two-phased coaching model.

    PubMed

    Becker, Kimberly D; Darney, Dana; Domitrovich, Celene; Keperling, Jennifer Pitchford; Ialongo, Nicholas S

    2013-06-01

    Schools are adopting evidence-based programs designed to enhance students' emotional and behavioral competencies at increasing rates (Hemmeter et al. in Early Child Res Q 26:96-109, 2011). At the same time, teachers express the need for increased support surrounding implementation of these evidence-based programs (Carter and Van Norman in Early Child Educ 38:279-288, 2010). Ongoing professional development in the form of coaching may enhance teacher skills and implementation (Noell et al. in School Psychol Rev 34:87-106, 2005; Stormont et al. 2012). There exists a need for a coaching model that can be applied to a variety of teacher skill levels and one that guides coach decision-making about how best to support teachers. This article provides a detailed account of a two-phased coaching model with empirical support developed and tested with coaches and teachers in urban schools (Becker et al. 2013). In the initial universal coaching phase, all teachers receive the same coaching elements regardless of their skill level. Then, in the tailored coaching phase, coaching varies according to the strengths and needs of each teacher. Specifically, more intensive coaching strategies are used only with teachers who need additional coaching supports, whereas other teachers receive just enough support to consolidate and maintain their strong implementation. Examples of how coaches used the two-phased coaching model when working with teachers who were implementing two universal prevention programs (i.e., the PATHS curriculum and PAX Good Behavior Game [PAX GBG]) provide illustrations of the application of this model. The potential reach of this coaching model extends to other school-based programs as well as other settings in which coaches partner with interventionists to implement evidence-based programs.

  10. PhasePlot: A Software Program for Visualizing Phase Relations Computed Using Thermochemical Models and Databases

    NASA Astrophysics Data System (ADS)

    Ghiorso, M. S.

    2011-12-01

    A new software program has been developed for Macintosh computers that permits the visualization of phase relations calculated from thermodynamic data-model collections. The data-model collections of MELTS (Ghiorso and Sack, 1995, CMP 119, 197-212), pMELTS (Ghiorso et al., 2002, G-cubed 3, 10.1029/2001GC000217) and the deep mantle database of Stixrude and Lithgow-Bertelloni (2011, GJI 184, 1180-1213) are currently implemented. The software allows users to enter a system bulk composition and a range of reference conditions and then calculate a grid of phase relations. These relations may be visualized in a variety of ways including phase diagrams, phase proportion plots, and contour diagrams of phase compositions and abundances. Results may be exported into Excel or similar spreadsheet applications. Flexibility in stipulating reference conditions permit the construction of temperature-pressure, temperature-volume, entropy-pressure, or entropy-volume display grids. Calculations on the grid are performed for fixed bulk composition or in open systems governed by user specified constraints on component chemical potentials (e.g., specified oxygen fugacity buffers). The calculation engine for the software is optimized for multi-core compute architectures and is very fast, allowing a typical grid of 64 points to be calculated in under 10 seconds on a dual-core laptop/iMac. The underlying computational thermodynamic algorithms have been optimized for speed and robust behavior. Taken together, both of these advances facilitate in classroom demonstrations and permit novice users to work with the program effectively, focusing on problem specification and interpretation of results rather than on manipulation and mechanics of computation - a key feature of an effective instructional tool. The emphasis in this software package is graphical visualization, which aids in better comprehension of complex phase relations in multicomponent systems. Anecdotal experience in using Phase

  11. Phase field modeling of tetragonal to monoclinic phase transformation in zirconia

    NASA Astrophysics Data System (ADS)

    Mamivand, Mahmood

    Zirconia based ceramics are strong, hard, inert, and smooth, with low thermal conductivity and good biocompatibility. Such properties made zirconia ceramics an ideal material for different applications form thermal barrier coatings (TBCs) to biomedicine applications like femoral implants and dental bridges. However, this unusual versatility of excellent properties would be mediated by the metastable tetragonal (or cubic) transformation to the stable monoclinic phase after a certain exposure at service temperatures. This transformation from tetragonal to monoclinic, known as LTD (low temperature degradation) in biomedical application, proceeds by propagation of martensite, which corresponds to transformation twinning. As such, tetragonal to monoclinic transformation is highly sensitive to mechanical and chemomechanical stresses. It is known in fact that this transformation is the source of the fracture toughening in stabilized zirconia as it occurs at the stress concentration regions ahead of the crack tip. This dissertation is an attempt to provide a kinetic-based model for tetragonal to monoclinic transformation in zirconia. We used the phase field technique to capture the temporal and spatial evolution of monoclinic phase. In addition to morphological patterns, we were able to calculate the developed internal stresses during tetragonal to monoclinic transformation. The model was started form the two dimensional single crystal then was expanded to the two dimensional polycrystalline and finally to the three dimensional single crystal. The model is able to predict the most physical properties associated with tetragonal to monoclinic transformation in zirconia including: morphological patterns, transformation toughening, shape memory effect, pseudoelasticity, surface uplift, and variants impingement. The model was benched marked with several experimental works. The good agreements between simulation results and experimental data, make the model a reliable tool for

  12. Modeling the Reactions of Energetic Materials in the Condensed Phase

    SciTech Connect

    Fried, L E; Manaa, M R; Lewis, J P

    2003-12-03

    High explosive (HE) materials are unique for having a strong exothermic reactivity, which has made them desirable for both military and commercial applications. Although the history of HE materials is long, condensed-phase properties are poorly understood. Understanding the condensed-phase properties of HE materials is important for determining stability and performance. Information regarding HE material properties (for example, the physical, chemical, and mechanical behaviors of the constituents in plastic-bonded explosive, or PBX, formulations) is necessary in efficiently building the next generation of explosives as the quest for more powerful energetic materials (in terms of energy per volume) moves forward. In addition, understanding the reaction mechanisms has important ramifications in disposing of such materials safely and cheaply, as there exist vast stockpiles of HE materials with corresponding contamination of earth and groundwater at these sites, as well as a military testing sites The ability to model chemical reaction processes in condensed phase energetic materials is rapidly progressing. Chemical equilibrium modeling is a mature technique with some limitations. Progress in this area continues, but is hampered by a lack of knowledge of condensed phase reaction mechanisms and rates. Atomistic modeling is much more computationally intensive, and is currently limited to very short time scales. Nonetheless, this methodology promises to yield the first reliable insights into the condensed phase processes responsible for high explosive detonation. Further work is necessary to extend the timescales involved in atomistic simulations. Recent work in implementing thermostat methods appropriate to shocks may promise to overcome some of these difficulties. Most current work on energetic material reactivity assumes that electronically adiabatic processes dominate. The role of excited states is becoming clearer, however. These states are not accessible in perfect

  13. Final model independent results of DAMA/LIBRA-phase1 and perspectives of phase2

    NASA Astrophysics Data System (ADS)

    Bernabei, R.; Belli, P.; Cappella, F.; Caracciolo, V.; Castellano, S.; Cerulli, R.; Dai, C. J.; d'Angelo, A.; d'Angelo, S.; Di Marco, A.; He, H. L.; Incicchitti, A.; Kuang, H. H.; Ma, X. H.; Montecchia, F.; Prosperi, D.; Sheng, X. D.; Wang, R. G.; Ye, Z. P.

    2015-03-01

    This paper shortly summarizes the results obtained with the total exposure of 1.04 ton × yr collected by DAMA/LIBRA-phase1 deep underground at the Gran Sasso National Laboratory (LNGS) of the I.N.F.N. during 7 annual cycles. The DAMA/LIBRA-phase1 and the former DAMA/NaI data (cumulative exposure 1.33 ton × yr, corresponding to 14 annual cycles) give evidence at 9.3 σ C.L. for the presence of Dark Matter (DM) particles in the galactic halo, on the basis of the exploited model independent DM annual modulation signature by using highly radio-pure NaI(Tl) target. The modulation amplitude of the single-hit events in the (2-6) keV energy interval is: (0.0112 ± 0.0012) cpd/kg/keV; the measured phase is (144 ± 7) days and the measured period is (0.998 ± 0.002) yr, values well in agreement with those expected for DM particles. No systematic or side reaction able to mimic the exploited DM signature has been found or suggested by anyone over more than a decade. Some of the perspectives of the presently running DAMA/LIBRA-phase2 are outlined.

  14. Three-phase CFD analytical modeling of blood flow.

    SciTech Connect

    Jung, J.; Hassanein, A.; Mathematics and Computer Science

    2008-01-01

    The behavior of blood cells in disturbed flow regions of arteries has significant relevance for understanding atherogenesis. However, their distribution with red blood cells (RBCs) and leukocytes is not so well studied and understood. Our three-phase computational fluid dynamics approach including plasma, RBCs, and leukocytes was used to numerically simulate the local hemodynamics in such a flow regime. This model has tracked the wall shear stress (WSS), phase distributions, and flow patterns for each phase in a concentrated suspension shear flow of blood. Unlike other computational approaches, this approach does not require dispersion coefficients as an input. The non-Newtonian viscosity model was applied to a wide physiological range of hematocrits, including low shear rates. The migration and segregation of blood cells in disturbed flow regions were computed, and the results compared favorably with available experimental data. The predicted higher leukocyte concentration was correlated with relatively low WSS near the stenosis having a high WSS. This behavior was attributed to flow-dependent interactions of the leukocytes with RBCs in pulsatile flow. This three-phase hemodynamic analysis may have application to vulnerable plaque formation in arteries with in vivo complex flow conditions.

  15. Modeling reaction fronts of separated condensed phase reactants

    NASA Astrophysics Data System (ADS)

    Koundinyan, Sushilkumar; Stewart, D. Scott; Matalon, Moshe

    2017-01-01

    We present a Gibbs free energy approach to modeling reaction fronts in condensed phase reactive materials. The current interest is in chemical reactions of condensed phase reactants that are initially separated. In energetic materials such reactions are observed to occur extremely fast and at relatively sharp fronts. The condensed phase combustion process differs in several aspects from classical gaseous combustion due to the disparity between the characteristic thermal conductivity length and the mass diffusion lengths and a volume, temperature, stress, mass fraction equation of state that principally depends only on the component reference volumes and the current mixture composition. To retain a simple planar configuration, we consider the two reactants, in solid phase, are in motion towards each other characterized by counter-flow geometry. We apply the model to a simplified Titanium-Boron system and present the analysis of reaction zone length for various strain rates. The numerical results are validated with asymptotic approximations at the Burke-Schumann (complete combustion) limit.

  16. Phase diagram of the interacting Majorana chain model

    NASA Astrophysics Data System (ADS)

    Rahmani, Armin; Zhu, Xiaoyu; Franz, Marcel; Affleck, Ian

    2015-12-01

    The Hubbard and spinless fermion chains are paradigms of strongly correlated systems, very well understood using the Bethe ansatz, density matrix renormalization group (DMRG), and field theory/renormalization group (RG) methods. They have been applied to one-dimensional materials and have provided important insights for understanding higher-dimensional cases. Recently, an interacting fermion model has been introduced, with possible applications to topological materials. It has a single Majorana fermion operator on each lattice site and interactions with the shortest possible range that involve four sites. We present a thorough analysis of the phase diagram of this model in one dimension using field-theory/RG and DMRG methods. It includes a gapped supersymmetric region and a gapless phase with coexisting Luttinger liquid and Ising degrees of freedom. In addition to a first-order transition, three critical points occur: tricritical Ising, Lifshitz, and a generalization of the commensurate-incommensurate transition. We also survey various gapped phases of the system that arise when the translation symmetry is broken by dimerization and find both trivial and topological phases with 0, 1, and 2 Majorana zero modes bound to the edges of the chain with open boundary conditions.

  17. Preliminary time-phased TWRS process model results

    SciTech Connect

    Orme, R.M.

    1995-03-24

    This report documents the first phase of efforts to model the retrieval and processing of Hanford tank waste within the constraints of an assumed tank farm configuration. This time-phased approach simulates a first try at a retrieval sequence, the batching of waste through retrieval facilities, the batching of retrieved waste through enhanced sludge washing, the batching of liquids through pretreatment and low-level waste (LLW) vitrification, and the batching of pretreated solids through high-level waste (HLW) vitrification. The results reflect the outcome of an assumed retrieval sequence that has not been tailored with respect to accepted measures of performance. The batch data, composition variability, and final waste volume projects in this report should be regarded as tentative. Nevertheless, the results provide interesting insights into time-phased processing of the tank waste. Inspection of the composition variability, for example, suggests modifications to the retrieval sequence that will further improve the uniformity of feed to the vitrification facilities. This model will be a valuable tool for evaluating suggested retrieval sequences and establishing a time-phased processing baseline. An official recommendation on tank retrieval sequence will be made in September, 1995.

  18. The ESA Virtual Space Weather Modelling Centre - Phase 1

    NASA Astrophysics Data System (ADS)

    Poedts, Stefaan

    The ESA ITT project (AO/1-6738/11/NL/AT) to develop Phase 1 of a Virtual Space Weather Modelling Centre has the following objectives and scope: 1. The construction of a long term (~10 yrs) plan for the future development of a European virtual space weather modelling centre consisting of a new ‘open’ and distributed framework for the coupling of physics based models for space weather phenomena; 2. The assessment of model capabilities and the amount of work required to make them operational by integrating them in this framework and the identification of computing and networking requirements to do so. 3. The design of a system to enable models and other components to be installed locally or geographically distributed and the creation of a validation plan including a system of metrics for testing results. The consortium that took up this challenge involves: 1)the Katholieke Universiteit Leuven (Prime Contractor, coordinator: Prof. S. Poedts); 2) the Belgian Institute for Space Aeronomy (BIRA-IASB); 3) the Royal Observatory of Belgium (ROB); 4) the Von Karman Institute (VKI); 5) DH Consultancy (DHC); 6) Space Applications Services (SAS). The project started on May 14 2012, and will finish in May 2014. Thus, by the time of the meeting, both Phase 1A and Phase 1B (the development of the prototype) will be finished. The final report will be presented incl. the architecture decisions made, the framework, the current models integrated already as well as the model couplers installed. The prototype VSWMC will be demonstrated.

  19. A Phase-tracking Snow Micro-structure Model

    NASA Astrophysics Data System (ADS)

    Slaughter, A. E.; Zabaras, N.

    2012-12-01

    Utilizing a methodology derived from models for phase transitions in alloy solidification [1], a 3D finite element (FE) model for snow metamorphism was developed. Avalanches are known to occur due to the existence of a weak-layer of faceted crystals, which form due to temperature gradients within the snow through a process known as kinetic metamorphism [2]. In general, snow models are limited in their ability to model these microstructural changes, especially in three dimensions, and rely on effective properties. To enhance the tools available to avalanche researchers a finite element model was developed capable of tracking vapor deposition within the snow. This is accomplished using a fixed-domain, stabilized finite element solution for the energy, mass, momentum, and transport equations. Using a level-set parameter the domain is separated into either solid or fluid components and along the phase-change boundary a "mushy-zone" is establish [1, 3]. This zone is modeled as porous media that includes the effects of shrinkage and density changes [1]. The basis of the model is the open-source C++ libMesh FE library, as such the model includes adaptive mesh coarsening and refinement and relies on domain decomposition for optimum parallel performance. This work is the initial phase of an ongoing research project that aims to demonstrate the ability to model snow at the micro-structural level and move away from the common coarse, effective property modeling techniques. It will serve as the deterministic basis for a multi-scale, stochastic model of snow that will account for uncertainties such as poorly understood growth properties and measurement variability. Future applications may include the inclusion of liquid melt and include external forces, yielding a comprehensive thermo-mechanical model that could evolve and fracture. [1] D. Samanta, N. Zabaras (2005), Modelling convection in solidification processes using stabilized finite element techniques, J. Numer. Meth. Eng

  20. Interfacial shear modeling in two-phase annular flow

    SciTech Connect

    Kumar, R.; Edwards, D.P.

    1996-11-01

    A new interfacial shear stress model called the law of the interface model, based on the law of the wall approach in turbulent flows, has been developed and locally applied in a fully developed, adiabatic, two-phase annular flow in a duct. Numerical results have been obtained using this model in conjunction with other models available in the literature that are required for the closure of the continuity and momentum equations. These results have been compared with droplet velocity data (using laser Doppler velocimetry and hot film anemometry), void fraction data (using gamma densitometry) and pressure drop data obtained in a R-134A refrigerant test facility. Droplet velocity results match the experimental data well, however, the prediction of the void fraction is less accurate. The poor prediction of void fraction, especially for the low void fraction cases, appears to be due to the lack of a good mechanistic model for entrainment.

  1. Interfacial shear modeling in two-phase annular flow

    SciTech Connect

    Kumar, R.; Edwards, D.P.

    1996-07-01

    A new interfacial shear stress model called the law of the interface model, based on the law of the wall approach in turbulent flows, has been developed and locally applied in a fully developed, adiabatic, two-phase annular flow in a duct. Numerical results have been obtained using this model in conjunction with other models available in the literature that are required for the closure of the continuity and momentum equations. These results have been compared with droplet velocity data (using laser Doppler velocimetry and hot film anemometry), void fraction data (using gamma densitometry) and pressure drop data obtained in a R-134A refrigerant test facility. Droplet velocity results match the experimental data well, however, the prediction of the void fraction is less accurate. The poor prediction of void fraction, especially for the low void fraction cases, appears to be due to the lack of a good mechanistic model for entrainment.

  2. Lattice-Boltzmann-based two-phase thermal model for simulating phase change.

    PubMed

    Kamali, M R; Gillissen, J J J; van den Akker, H E A; Sundaresan, Sankaran

    2013-09-01

    A lattice Boltzmann (LB) method is presented for solving the energy conservation equation in two phases when the phase change effects are included in the model. This approach employs multiple distribution functions, one for a pseudotemperature scalar variable and the rest for the various species. A nonideal equation of state (EOS) is introduced by using a pseudopotential LB model. The evolution equation for the pseudotemperature variable is constructed in such a manner that in the continuum limit one recovers the well known macroscopic energy conservation equation for the mixtures. Heats of reaction, the enthalpy change associated with the phase change, and the diffusive transport of enthalpy are all taken into account; but the dependence of enthalpy on pressure, which is usually a small effect in most nonisothermal flows encountered in chemical reaction systems, is ignored. The energy equation is coupled to the LB equations for species transport and pseudopotential interaction forces through the EOS by using the filtered local pseudotemperature field. The proposed scheme is validated against simple test problems for which analytical solutions can readily be obtained.

  3. Phase structure of the Polyakov-quark-meson model

    NASA Astrophysics Data System (ADS)

    Schaefer, B.-J.; Pawlowski, J. M.; Wambach, J.

    2007-10-01

    The relation between the deconfinement and chiral phase transition is explored in the framework of a Polyakov-loop-extended two-flavor quark-meson (PQM) model. In this model the Polyakov loop dynamics is represented by a background temporal gauge field which also couples to the quarks. As a novelty an explicit quark chemical potential and Nf-dependence in the Polyakov loop potential is proposed by using renormalization group arguments. The behavior of the Polyakov loop as well as the chiral condensate as function of temperature and quark chemical potential is obtained by minimizing the grand canonical thermodynamic potential of the system. The effect of the Polyakov loop dynamics on the chiral phase diagram and on several thermodynamic bulk quantities is presented.

  4. Phase-Change Modelling in Severe Nuclear Accidents

    NASA Astrophysics Data System (ADS)

    Pain, Christopher; Pavlidis, Dimitrios; Xie, Zhihua; Percival, James; Gomes, Jefferson; Matar, Omar; Moatamedi, Moji; Tehrani, Ali; Jones, Alan; Smith, Paul

    2014-11-01

    This paper describes progress on a consistent approach for multi-phase flow modelling with phase-change. Although, the developed methods are general purpose the applications presented here cover core melt phenomena at the lower vessel head. These include corium pool formation, coolability and solidification. With respect to external cooling, comparison with the LIVE experiments (from Karlsruhe) is undertaken. Preliminary re-flooding simulation results are also presented. These include water injection into porous media (debris bed) and boiling. Numerical simulations follow IRSN's PEARL experimental programme on quenching/re-flooding. The authors wish to thank Prof. Timothy Haste of IRSN. Dr. D. Pavlidis is funded by EPSRC Consortium ``Computational Modelling for Advanced Nuclear Plants,'' Grant Number EP/I003010/1.

  5. Phase transition of the Ising model on a fractal lattice.

    PubMed

    Genzor, Jozef; Gendiar, Andrej; Nishino, Tomotoshi

    2016-01-01

    The phase transition of the Ising model is investigated on a planar lattice that has a fractal structure. On the lattice, the number of bonds that cross the border of a finite area is doubled when the linear size of the area is extended by a factor of 4. The free energy and the spontaneous magnetization of the system are obtained by means of the higher-order tensor renormalization group method. The system exhibits the order-disorder phase transition, where the critical indices are different from those of the square-lattice Ising model. An exponential decay is observed in the density-matrix spectrum even at the critical point. It is possible to interpret that the system is less entangled because of the fractal geometry.

  6. Excited-state quantum phase transition in the Rabi model

    NASA Astrophysics Data System (ADS)

    Puebla, Ricardo; Hwang, Myung-Joong; Plenio, Martin B.

    2016-08-01

    The Rabi model, a two-level atom coupled to a harmonic oscillator, can undergo a second-order quantum phase transition (QPT) [M.-J. Hwang et al., Phys. Rev. Lett. 115, 180404 (2015), 10.1103/PhysRevLett.115.180404]. Here we show that the Rabi QPT accompanies critical behavior in the higher-energy excited states, i.e., the excited-state QPT (ESQPT). We derive analytic expressions for the semiclassical density of states, which show a logarithmic divergence at a critical energy eigenvalue in the broken symmetry (superradiant) phase. Moreover, we find that the logarithmic singularities in the density of states lead to singularities in the relevant observables in the system such as photon number and atomic polarization. We corroborate our analytical semiclassical prediction of the ESQPT in the Rabi model with its numerically exact quantum mechanical solution.

  7. Phase-field-crystal model for ordered crystals

    NASA Astrophysics Data System (ADS)

    Alster, Eli; Elder, K. R.; Hoyt, Jeffrey J.; Voorhees, Peter W.

    2017-02-01

    We describe a general method to model multicomponent ordered crystals using the phase-field-crystal (PFC) formalism. As a test case, a generic B2 compound is investigated. We are able to produce a line of either first-order or second-order order-disorder phase transitions, features that have not been incorporated in existing PFC approaches. Further, it is found that the only elastic constant for B2 that depends on ordering is C11. This B2 model is then used to study antiphase boundaries (APBs). The APBs are shown to reproduce classical mean-field results. Dynamical simulations of ordering across small-angle grain boundaries predict that dislocation cores pin the evolution of APBs.

  8. Modelling a single phase voltage controlled rectifier using Laplace transforms

    NASA Technical Reports Server (NTRS)

    Kraft, L. Alan; Kankam, M. David

    1992-01-01

    The development of a 20 kHz, AC power system by NASA for large space projects has spurred a need to develop models for the equipment which will be used on these single phase systems. To date, models for the AC source (i.e., inverters) have been developed. It is the intent of this paper to develop a method to model the single phase voltage controlled rectifiers which will be attached to the AC power grid as an interface for connected loads. A modified version of EPRI's HARMFLO program is used as the shell for these models. The results obtained from the model developed in this paper are quite adequate for the analysis of problems such as voltage resonance. The unique technique presented in this paper uses the Laplace transforms to determine the harmonic content of the load current of the rectifier rather than a curve fitting technique. Laplace transforms yield the coefficient of the differential equations which model the line current to the rectifier directly.

  9. Nonparaxial multi-Gaussian beam models and measurement models for phased array transducers.

    PubMed

    Zhao, Xinyu; Gang, Tie

    2009-01-01

    A nonparaxial multi-Gaussian beam model is proposed in order to overcome the limitation that paraxial Gaussian beam models lose accuracy in simulating the beam steering behavior of phased array transducers. Using this nonparaxial multi-Gaussian beam model, the focusing and steering sound fields generated by an ultrasonic linear phased array transducer are calculated and compared with the corresponding results obtained by paraxial multi-Gaussian beam model and more exact Rayleigh-Sommerfeld integral model. In addition, with help of this novel nonparaxial method, an ultrasonic measurement model is provided to investigate the sensitivity of linear phased array transducers versus steering angles. Also the comparisons of model predictions with experimental results are presented to certify the accuracy of this provided measurement model.

  10. Minimal coupling model of the biaxial nematic phase

    NASA Astrophysics Data System (ADS)

    Longa, Lech; Grzybowski, Piotr; Romano, Silvano; Virga, Epifanio

    2005-05-01

    A minimal coupling model exhibiting isotropic, uniaxial, and biaxial nematic phases is analyzed in detail and its relation to existing models known in the literature is clarified. Its intrinsic symmetry properties are exploited to restrict the relevant ranges of coupling constants. Further on, properties of the model are thoroughly investigated by means of bifurcation theory as proposed by Kayser and Raveché [Phys. Rev. A 17, 2067 (1978)] and Mulder [Phys. Rev. A 39, 360 (1989)]. As a first step toward this goal, the bifurcation theory is applied to a general formulation of density functional theory in terms of direct correlation functions. On a general formal level, the theory is then analyzed to show that the bifurcation points from the reference, high-symmetry equilibrium phase to a low-symmetry structure depend only on the properties of the one-particle distribution function and the direct pair correlation function of the reference phase. The character of the bifurcation (whether spinodal, critical, tricritical, isolated Landau point, etc.) depends, in addition, on a few higher-order direct correlation functions. Explicit analytical results are derived for the case when only the leading L=2 terms of the potential (mean-field analysis) or of the direct pair correlation function expansion in the symmetry-adapted basis are retained. Formulas are compared with the numerical calculations for the mean-field, momentum L=2 potential model, in which case they are exact. In particular, bifurcations from the isotropic and uniaxial nematic to the biaxial nematic phases are discussed. The possibility of the recently reported nematic uniaxial-nematic biaxial tricritical point [A. M. Sonnet, E. G. Virga, and G. E. Durand, Phys. Rev. E 67, 061701 (2003)] is analyzed as well.

  11. A Computational Framework for Phase-field Modeling

    DTIC Science & Technology

    2011-01-01

    twin embryo within an otherwise perfect single crystal (12). Analytical models based on free energy variations in the context of phase...transformations have been applied to describe twin nucleation (12, 13). Such approaches consider nucleation of a twin embryo of idealized geometry—an elliptical...Crystals, in preparation, 2011. 12. Christian , J. W.; Mahajan, S. Deformation Twinning. Prog. Mater. Sci. 1995, 39, 1–157. 13. Lee, J. K.; Yoo, M

  12. Analytical results for a three-phase traffic model.

    PubMed

    Huang, Ding-wei

    2003-10-01

    We study analytically a cellular automaton model, which is able to present three different traffic phases on a homogeneous highway. The characteristics displayed in the fundamental diagram can be well discerned by analyzing the evolution of density configurations. Analytical expressions for the traffic flow and shock speed are obtained. The synchronized flow in the intermediate-density region is the result of aggressive driving scheme and determined mainly by the stochastic noise.

  13. Modeling of Impact Properties of Auxetic Materials Phase 2

    DTIC Science & Technology

    2014-03-01

    Modeling of Impact Properties of Auxetic Materials – Phase 2 Lei Jiang, Dustin Pearson, Tim Dunbar Martec Limited Prepared By: Martec Limited 400...Manager: Lei Jiang, 902-425-5101 PWGSC Contract Number: W7707-135609/001/HAL CSA: Dr. Jeff Szabo, Defence Scientist, 902-427-3427 The scientific or...specifies the in-plane integration rule for 4-node shell elements. With IRQUAD = 2, “2×2 Gauss quadrature integration is employed”. The

  14. Elasto-viscoplastic phase field modelling of anisotropic cleavage fracture

    NASA Astrophysics Data System (ADS)

    Shanthraj, P.; Svendsen, B.; Sharma, L.; Roters, F.; Raabe, D.

    2017-02-01

    A finite-strain anisotropic phase field method is developed to model the localisation of damage on a defined family of crystallographic planes, characteristic of cleavage fracture in metals. The approach is based on the introduction of an undamaged configuration, and the inelastic deformation gradient mapping this configuration to a damaged configuration is microstructurally represented by the opening of a set of cleavage planes in the three fracture modes. Crack opening is modelled as a dissipative process, and its evolution is thermodynamically derived. To couple this approach with a physically-based phase field method for brittle fracture, a scalar measure of the overall local damage is introduced, whose evolution is determined by the crack opening rates, and weakly coupled with the non-local phase field energy representing the crack opening resistance in the classical sense of Griffith. A finite-element implementation of the proposed model is employed to simulate the crack propagation path in a laminate and a polycrystalline microstructure. As shown in this work, it is able to predict the localisation of damage on the set of pre-defined cleavage planes, as well as the kinking and branching of the crack resulting from the crystallographic misorientation across the laminate boundary and the grain boundaries respectively.

  15. Model for phase equilibria in micellar solutions of nonionic surfactants

    NASA Astrophysics Data System (ADS)

    Goldstein, Raymond E.

    1986-03-01

    The formation of spherical micelles in aqueous solutions of nonionic surfactants and the equilibria between two such micellar phases are studied with a phenomenological model incorporating hydrophobic interactions and the configurational entropy of the amphiphiles. The distribution of micelle sizes is determined over the entire temperature-composition phase diagram, and moments of that distribution function determine the consolute point parameters. In a generalization of an analysis given by Stillinger and Ben-Naim, the mathematical properties of various thermodynamic functions in the neighborhood of the critical micelle concentration are related to the location of branch points of the osmotic pressure in the complex concentration plane. The model attributes the experimentally observed lower critical solution points in these systems to surfactant-water hydrogen bonding, whose temperature dependence is described with a mean field approximation. Calculated phase diagrams are in qualitative agreement with those from experiments, in particular, exhibiting closed solubility loops with quite distinct upper and lower critical compositions, and values for the lower critical composition on the order of several percent volume fraction. The relevance of certain aspects of the model to the understanding of microemulsions is discussed.

  16. Modeling the solid-liquid phase transition in saturated triglycerides

    NASA Astrophysics Data System (ADS)

    Pink, David A.; Hanna, Charles B.; Sandt, Christophe; MacDonald, Adam J.; MacEachern, Ronald; Corkery, Robert; Rousseau, Dérick

    2010-02-01

    We investigated theoretically two competing published scenarios for the melting transition of the triglyceride trilaurin (TL): those of (1) Corkery et al. [Langmuir 23, 7241 (2007)], in which the average state of each TL molecule in the liquid phase is a discotic "Y" conformer whose three chains are dynamically twisted, with an average angle of ˜120° between them, and those of (2) Cebula et al. [J. Am. Oil Chem. Soc. 69, 130 (1992)], in which the liquid-state conformation of the TL molecule in the liquid phase is a nematic h∗-conformer whose three chains are in a modified "chair" conformation. We developed two competing models for the two scenarios, in which TL molecules are in a nematic compact-chair (or "h") conformation, with extended, possibly all-trans, chains at low-temperatures, and in either a Y conformation or an h∗ conformation in the liquid state at temperatures higher than the phase-transition temperature, T∗=319 K. We defined an h-Y model as a realization of the proposal of Corkery et al. [Langmuir 23, 7241 (2007)], and explored its predictions by mapping it onto an Ising model in a temperature-dependent field, performing a mean-field approximation, and calculating the transition enthalpy ΔH. We found that the most plausible realization of the h-Y model, as applied to the solid-liquid phase transition in TL, and likely to all saturated triglycerides, gave a value of ΔH in reasonable agreement with the experiment. We then defined an alternative h-h∗ model as a realization of the proposal of Cebula et al. [J. Am. Oil Chem. Soc. 69, 130 (1992)], in which the liquid phase exhibits an average symmetry breaking similar to an h conformation, but with twisted chains, to see whether it could describe the TL phase transition. The h-h∗ model gave a value of ΔH that was too small by a factor of ˜3-4. We also predicted the temperature dependence of the 1132 cm-1 Raman band for both models, and performed measurements of the ratios of three TL Raman

  17. Strong coupling phase transitions in supersymmetric grand unified models

    NASA Astrophysics Data System (ADS)

    Reiss, David B.

    1985-08-01

    The determination of the temperature at which a grand unified model becomes strongly coupled should be based upon a physical quantity such as the screening lenght rather than the ad hoc condition that the opening becomes O(1). I use a recent calculation of this screening length (the inverse electric mass) to discuss some aspects of strong coupling behavior in the cosmology of supersymmetric grand unified models. Significant effects may occur in a variety of cases. An interesting possibilit is that there may be a pair of confining and deconfining phase transitions at a temperature as low as the supersymmetry breaking scale (O(TeV)). I present illustrative examples for these effects.

  18. Modeling of Gallium Nitride Hydride Vapor Phase Epitaxy

    NASA Technical Reports Server (NTRS)

    Meyyappan, Meyya; Arnold, James O. (Technical Monitor)

    1997-01-01

    A reactor model for the hydride vapor phase epitaxy of GaN is presented. The governing flow, energy, and species conservation equations are solved in two dimensions to examine the growth characteristics as a function of process variables and reactor geometry. The growth rate varies with GaCl composition but independent of NH3 and H2 flow rates. A change in carrier gas for Ga source from H2 to N2 affects the growth rate and uniformity for a fixed reactor configuration. The model predictions are in general agreement with observed experimental behavior.

  19. Quantitative phase-field modeling of dendritic electrodeposition

    NASA Astrophysics Data System (ADS)

    Cogswell, Daniel A.

    2015-07-01

    A thin-interface phase-field model of electrochemical interfaces is developed based on Marcus kinetics for concentrated solutions, and used to simulate dendrite growth during electrodeposition of metals. The model is derived in the grand electrochemical potential to permit the interface to be widened to reach experimental length and time scales, and electroneutrality is formulated to eliminate the Debye length. Quantitative agreement is achieved with zinc Faradaic reaction kinetics, fractal growth dimension, tip velocity, and radius of curvature. Reducing the exchange current density is found to suppress the growth of dendrites, and screening electrolytes by their exchange currents is suggested as a strategy for controlling dendrite growth in batteries.

  20. Simple thermodynamic model for the hydrogen phase diagram

    NASA Astrophysics Data System (ADS)

    Magdǎu, Ioan B.; Marqués, Miriam; Borgulya, Balint; Ackland, Graeme J.

    2017-03-01

    We describe a classical thermodynamic model that reproduces the main features of the solid hydrogen phase diagram. In particular, we show how the general structure types, which are found by electronic structure calculations and the quantum nature of the protons, can also be understood from a classical viewpoint. The model provides a picture not only of crystal structure, but also for the anomalous melting curve and insights into isotope effects, liquid metallisation, and infrared activity. The existence of a classical picture for this most quantum of condensed matter systems provides a surprising extension of the correspondence principle of quantum mechanics, in particular the equivalent effects of classical and quantum uncertainty.

  1. A Phase-field Model for Deformation Twinning

    SciTech Connect

    Heo, Tae Wook; Wang, Yi; Bhattacharya, Saswata; Sun, Xin; Hu, Shenyang Y.; Chen, Long-Qing

    2011-02-01

    We propose a phase-field model for modeling microstructure evolution during deformation twinning. Using a face-centered cubic aluminum as an example, the deformation energy as a function of shear strain is obtained using first-principle calculations. The gradient energy coefficients are fitted to the twin boundary energies and to the dislocation core energies. The elastic energy of twinned structures is included using the Khachaturyan’s elasticity theory. We simulated the twinning process under a number of fixed deformation magnitudes and predicted the microstructures.

  2. Traffic model with an absorbing-state phase transition.

    PubMed

    Iannini, M L L; Dickman, Ronald

    2017-02-01

    We consider a modified Nagel-Schreckenberg (NS) model in which drivers do not decelerate if their speed is smaller than the headway (number of empty sites to the car ahead). (In the original NS model, such a reduction in speed occurs with probability p, independent of the headway, as long as the current speed is greater than zero.) In the modified model the free-flow state (with all vehicles traveling at the maximum speed, v_{max}) is absorbing for densities ρ smaller than a critical value ρ_{c}=1/(v_{max}+2). The phase diagram in the ρ-p plane is reentrant: for densities in the range ρ_{c,<}<ρ<ρ_{c}, both small and large values of p favor free flow, while for intermediate values, a nonzero fraction of vehicles have speeds phase transition in the original model. Our results suggest an unexpected connection between traffic models and stochastic sandpiles.

  3. A new phase of disordered phonons modelled by random matrices

    NASA Astrophysics Data System (ADS)

    Schmittner, Sebastian; Zirnbauer, Martin

    2015-03-01

    Starting from the clean harmonic crystal and not invoking two-level systems, we propose a model for phonons in a disordered solid. In this model the strength of mass and spring constant disorder can be increased separately. Both types of disorder are modelled by random matrices that couple the degrees of freedom locally. Treated in coherent potential approximation (CPA), the speed of sound decreases with increasing disorder until it reaches zero at finite disorder strength. There, a critical transition to a strong disorder phase occurs. In this novel phase, we find the density of states at zero energy in three dimensions to be finite, leading to a linear temperature dependence of the heat capacity, as observed experimentally for vitreous systems. For any disorder strength, our model is stable, i.e. masses and spring constants are positive, and there are no runaway dynamics. This is ensured by using appropriate probability distributions, inspired by Wishart ensembles, for the random matrices. The CPA self-consistency equations are derived in a very accessible way using planar diagrams. The talk focuses on the model and the results. The first author acknowledges financial support by the Deutsche Telekom Stiftung.

  4. Gradient-Stable Linear Time Steps for Phase Field Models

    NASA Astrophysics Data System (ADS)

    Vollmayr-Lee, Benjamin

    2013-03-01

    Phase field models, which are nonlinear partial-differential equations, are a widely used for modeling the dynamics and equilibrium properties of materials. Unfortunately, time marching the equations of motion by explicit methods is usually numerically unstable unless the size of the time step is kept below a lattice-dependent threshold. Consequently, the amount of numerical computation is determined by avoidance of the instability rather than by the natural time scale of the dynamics. This can be a severe overhead. In contrast, a gradient stable method ensures a decreasing free energy, consistent with the relaxational dynamics of the continuous time model. Eyre's theorem proved that gradient stable schemes are possible, and Eyre presented a framework for constructing gradient-stable, semi-implicit time steps for a given phase-field model. Here I present a new theorem that provides a broader class of gradient-stable steps, in particular ones in which the implicit part of the equation is linear. This enables use of fast Fourier transforms to solve for the updated field, providing a considerable advantage in speed and simplicity. Examples will be presented for the Allen-Cahn and Cahn-Hilliard equations, an Ehrlich-Schwoebel-type interface growth model, and block copolymers.

  5. Modeling of variant-interaction during bainitic phase transformation

    NASA Astrophysics Data System (ADS)

    Ehlenbröker, U.; Mahnken, R.; Petersmann, M.; Antretter, T.

    2016-03-01

    In our research, we develop a thermodynamically consistent multi-scale model for phase transformations from austenite into n possible bainite variants. Each material point of the macroscopic configuration represents a polycrystal which describes the mesoscopic configuration. The microscopic configuration consists of an agglomeration of variants which is attached to each single crystal of the mesoscopic configuration. In addition, the model allows simulation of the macroscopic effects of volume change due to phase transformation as well as transformation-induced plasticity (TRIP). In this paper we present the results of recent work in the context of this model, which is concerned with the extension of the model for an effect of variant-interaction between the different crystallographic variants of bainite. For this reason we make use of the theory of transformation hardening. Thereby we are able to include an effect of preferential variant formation. This leads to the simultaneous formation of a selection of variants while the evolution of crystallographic unfavorable variants is handicapped or even completely suppressed. This extension of the model aims for the fact that in general not every crystallographic variant of bainite forms within a single austenite grain.

  6. Traffic model with an absorbing-state phase transition

    NASA Astrophysics Data System (ADS)

    Iannini, M. L. L.; Dickman, Ronald

    2017-02-01

    We consider a modified Nagel-Schreckenberg (NS) model in which drivers do not decelerate if their speed is smaller than the headway (number of empty sites to the car ahead). (In the original NS model, such a reduction in speed occurs with probability p , independent of the headway, as long as the current speed is greater than zero.) In the modified model the free-flow state (with all vehicles traveling at the maximum speed, vmax) is absorbing for densities ρ smaller than a critical value ρc=1 /(vmax+2 ) . The phase diagram in the ρ -p plane is reentrant: for densities in the range ρc ,<<ρ <ρc , both small and large values of p favor free flow, while for intermediate values, a nonzero fraction of vehicles have speeds phase transition in the original model. Our results suggest an unexpected connection between traffic models and stochastic sandpiles.

  7. Phase-field-crystal model for fcc ordering.

    PubMed

    Wu, Kuo-An; Adland, Ari; Karma, Alain

    2010-06-01

    We develop and analyze a two-mode phase-field-crystal model to describe fcc ordering. The model is formulated by coupling two different sets of crystal density waves corresponding to <111> and <200> reciprocal lattice vectors, which are chosen to form triads so as to produce a simple free-energy landscape with coexistence of crystal and liquid phases. The feasibility of the approach is demonstrated with numerical examples of polycrystalline and (111) twin growth. We use a two-mode amplitude expansion to characterize analytically the free-energy landscape of the model, identifying parameter ranges where fcc is stable or metastable with respect to bcc. In addition, we derive analytical expressions for the elastic constants for both fcc and bcc. Those expressions show that a nonvanishing amplitude of [200] density waves is essential to obtain mechanically stable fcc crystals with a nonvanishing tetragonal shear modulus (C11-C12)/2. We determine the model parameters for specific materials by fitting the peak liquid structure factor properties and solid-density wave amplitudes following the approach developed for bcc [K.-A. Wu and A. Karma, Phys. Rev. B 76, 184107 (2007)]. This procedure yields reasonable predictions of elastic constants for both bcc Fe and fcc Ni using input parameters from molecular dynamics simulations. The application of the model to two-dimensional square lattices is also briefly examined.

  8. Particle-fluid two-phase flow modeling

    SciTech Connect

    Mortensen, G.A.; Trapp, J.A. |

    1992-09-01

    This paper describes a numerical scheme and computer program, DISCON, for the calculation of two-phase flows that does not require the use of flow regime maps. This model is intermediate between-thermal instantaneous and the averaged two-fluid model. It solves the Eulerian continuity, momentum, and energy equations for each liquid control volume, and the Lagrangian mass, momentum, energy, and position equations for each bubble. The bubbles are modeled individually using a large representative number of bubbles thus avoiding the numerical diffusion associated with Eulerian models. DISCON has been used to calculate the bubbling of air through a column of water and the subcooled boiling of water in a flow channel. The results of these calculations are presented.

  9. Particle-fluid two-phase flow modeling

    SciTech Connect

    Mortensen, G.A. ); Trapp, J.A. Idaho National Engineering Lab., Idaho Falls, ID )

    1992-01-01

    This paper describes a numerical scheme and computer program, DISCON, for the calculation of two-phase flows that does not require the use of flow regime maps. This model is intermediate between-thermal instantaneous and the averaged two-fluid model. It solves the Eulerian continuity, momentum, and energy equations for each liquid control volume, and the Lagrangian mass, momentum, energy, and position equations for each bubble. The bubbles are modeled individually using a large representative number of bubbles thus avoiding the numerical diffusion associated with Eulerian models. DISCON has been used to calculate the bubbling of air through a column of water and the subcooled boiling of water in a flow channel. The results of these calculations are presented.

  10. Sediment calibration strategies of Phase 5 Chesapeake Bay watershed model

    USGS Publications Warehouse

    Wu, J.; Shenk, G.W.; Raffensperger, J.; Moyer, D.; Linker, L.C.; ,

    2005-01-01

    Sediment is a primary constituent of concern for Chesapeake Bay due to its effect on water clarity. Accurate representation of sediment processes and behavior in Chesapeake Bay watershed model is critical for developing sound load reduction strategies. Sediment calibration remains one of the most difficult components of watershed-scale assessment. This is especially true for Chesapeake Bay watershed model given the size of the watershed being modeled and complexity involved in land and stream simulation processes. To obtain the best calibration, the Chesapeake Bay program has developed four different strategies for sediment calibration of Phase 5 watershed model, including 1) comparing observed and simulated sediment rating curves for different parts of the hydrograph; 2) analyzing change of bed depth over time; 3) relating deposition/scour to total annual sediment loads; and 4) calculating "goodness-of-fit' statistics. These strategies allow a more accurate sediment calibration, and also provide some insightful information on sediment processes and behavior in Chesapeake Bay watershed.

  11. Transient thermohydraulic modeling of two-phase fluid systems

    NASA Astrophysics Data System (ADS)

    Blet, N.; Delalandre, N.; Ayel, V.; Bertin, Y.; Romestant, C.; Platel, V.

    2012-11-01

    This paper presents a transient thermohydraulic modeling, initially developed for a capillary pumped loop in gravitational applications, but also possibly suitable for all kinds of two-phase fluid systems. Using finite volumes method, it is based on Navier-Stokes equations for transcribing fluid mechanical aspects. The main feature of this 1D-model is based on a network representation by analogy with electrical. This paper also proposes a parametric study of a counterflow condenser following the sensitivity to inlet mass flow rate and cold source temperature. The comparison between modeling results and experimental data highlights a good numerical evaluation of temperatures. Furthermore, the model is able to represent a pretty good dynamic evolution of hydraulic variables.

  12. Modeling gas phase nitric oxide release in lung epithelial cells

    PubMed Central

    Jiang, Jingjing; George, Steven C.

    2012-01-01

    Nitric oxide (NO) is present in exhaled breath and is generally considered to be a noninvasive marker of airway inflammation, and is thus of particular relevance to monitoring asthma. NO is produced when l-arginine is converted to l-citrulline by NO synthase (NOS); however, l-arginine is also the substrate for arginase and both enzymes are upregulated in asthma. Recent reports have speculated that enhanced expression of one or both enzymes could lead to a limitation in substrate availability, and hence impact downstream targets or markers such as exhaled NO. The non-linear nature and vastly different kinetics of the enzymes make predictions difficult, particularly over the wide range of enzyme activity between baseline and inflammation. In this study, we developed a steady state model of l-arginine transmembrane transport, NO production, diffusion, and gas phase NO release from lung epithelial cells. We validated our model with experimental results of gas phase NO release and intracellular l-arginine concentration in A549 cells, and then performed a sensitivity analysis to determine relative impact of each enzyme on NO production. Our model predicts intracellular l-arginine and gas phase NO release over a wide range of initial extracellular l-arginine concentrations following stimulation with cytomix (10 ng/ml TNF-α, IL-1β, and INF-γ). Relative sensitivity analysis demonstrates that enhanced arginase activity has little impact on l-arginine bioavailability for NOS. In addition, NOS activity is the dominant parameter which impacts gas phase NO release. PMID:21550413

  13. ADVANCED COMPUTATIONAL MODEL FOR THREE-PHASE SLURRY REACTORS

    SciTech Connect

    Goodarz Ahmadi

    2001-10-01

    In the second year of the project, the Eulerian-Lagrangian formulation for analyzing three-phase slurry flows in a bubble column is further developed. The approach uses an Eulerian analysis of liquid flows in the bubble column, and makes use of the Lagrangian trajectory analysis for the bubbles and particle motions. An experimental set for studying a two-dimensional bubble column is also developed. The operation of the bubble column is being tested and diagnostic methodology for quantitative measurements is being developed. An Eulerian computational model for the flow condition in the two-dimensional bubble column is also being developed. The liquid and bubble motions are being analyzed and the results are being compared with the experimental setup. Solid-fluid mixture flows in ducts and passages at different angle of orientations were analyzed. The model predictions were compared with the experimental data and good agreement was found. Gravity chute flows of solid-liquid mixtures is also being studied. Further progress was also made in developing a thermodynamically consistent model for multiphase slurry flows with and without chemical reaction in a state of turbulent motion. The balance laws are obtained and the constitutive laws are being developed. Progress was also made in measuring concentration and velocity of particles of different sizes near a wall in a duct flow. The technique of Phase-Doppler anemometry was used in these studies. The general objective of this project is to provide the needed fundamental understanding of three-phase slurry reactors in Fischer-Tropsch (F-T) liquid fuel synthesis. The other main goal is to develop a computational capability for predicting the transport and processing of three-phase coal slurries. The specific objectives are: (1) To develop a thermodynamically consistent rate-dependent anisotropic model for multiphase slurry flows with and without chemical reaction for application to coal liquefaction. Also establish the

  14. Development of the CSI phase-3 evolutionary model testbed

    NASA Technical Reports Server (NTRS)

    Gronet, M. J.; Davis, D. A.; Tan, M. K.

    1994-01-01

    This report documents the development effort for the reconfiguration of the Controls-Structures Integration (CSI) Evolutionary Model (CEM) Phase-2 testbed into the CEM Phase-3 configuration. This step responds to the need to develop and test CSI technologies associated with typical planned earth science and remote sensing platforms. The primary objective of the CEM Phase-3 ground testbed is to simulate the overall on-orbit dynamic behavior of the EOS AM-1 spacecraft. Key elements of the objective include approximating the low-frequency appendage dynamic interaction of EOS AM-1, allowing for the changeout of components, and simulating the free-free on-orbit environment using an advanced suspension system. The fundamentals of appendage dynamic interaction are reviewed. A new version of the multiple scaling method is used to design the testbed to have the full-scale geometry and dynamics of the EOS AM-1 spacecraft, but at one-tenth the weight. The testbed design is discussed, along with the testing of the solar array, high gain antenna, and strut components. Analytical performance comparisons show that the CEM Phase-3 testbed simulates the EOS AM-1 spacecraft with good fidelity for the important parameters of interest.

  15. Phase behaviors and membrane properties of model liposomes: temperature effect.

    PubMed

    Wu, Hsing-Lun; Sheng, Yu-Jane; Tsao, Heng-Kwong

    2014-09-28

    The phase behaviors and membrane properties of small unilamellar vesicles have been explored at different temperatures by dissipative particle dynamics simulations. The vesicles spontaneously formed by model lipids exhibit pre-transition from gel to ripple phase and main transition from ripple to liquid phase. The vesicle shape exhibits the faceted feature at low temperature, becomes more sphere-like with increasing temperature, but loses its sphericity at high temperature. As the temperature rises, the vesicle size grows but the membrane thickness declines. The main transition (Tm) can be identified by the inflection point. The membrane structural characteristics are analyzed. The inner and outer leaflets are asymmetric. The length of the lipid tail and area density of the lipid head in both leaflets decrease with increasing temperature. However, the mean lipid volume grows at low temperature but declines at high temperature. The membrane mechanical properties are also investigated. The water permeability grows exponentially with increasing T but the membrane tension peaks at Tm. Both the bending and stretching moduli have their minima near Tm. Those results are consistent with the experimental observations, indicating that the main signatures associated with phase transition are clearly observed in small unilamellar vesicles.

  16. Phase behaviors and membrane properties of model liposomes: Temperature effect

    NASA Astrophysics Data System (ADS)

    Wu, Hsing-Lun; Sheng, Yu-Jane; Tsao, Heng-Kwong

    2014-09-01

    The phase behaviors and membrane properties of small unilamellar vesicles have been explored at different temperatures by dissipative particle dynamics simulations. The vesicles spontaneously formed by model lipids exhibit pre-transition from gel to ripple phase and main transition from ripple to liquid phase. The vesicle shape exhibits the faceted feature at low temperature, becomes more sphere-like with increasing temperature, but loses its sphericity at high temperature. As the temperature rises, the vesicle size grows but the membrane thickness declines. The main transition (Tm) can be identified by the inflection point. The membrane structural characteristics are analyzed. The inner and outer leaflets are asymmetric. The length of the lipid tail and area density of the lipid head in both leaflets decrease with increasing temperature. However, the mean lipid volume grows at low temperature but declines at high temperature. The membrane mechanical properties are also investigated. The water permeability grows exponentially with increasing T but the membrane tension peaks at Tm. Both the bending and stretching moduli have their minima near Tm. Those results are consistent with the experimental observations, indicating that the main signatures associated with phase transition are clearly observed in small unilamellar vesicles.

  17. Diffeomorphisms as symplectomorphisms in history phase space: Bosonic string model

    NASA Astrophysics Data System (ADS)

    Kouletsis, I.; Kuchař, K. V.

    2002-06-01

    The structure of the history phase space G of a covariant field system and its history group (in the sense of Isham and Linden) is analyzed on an example of a bosonic string. The history space G includes the time map T from the spacetime manifold (the two-sheet) Y to a one-dimensional time manifold T as one of its configuration variables. A canonical history action is posited on G such that its restriction to the configuration history space yields the familiar Polyakov action. The standard Dirac-ADM action is shown to be identical with the canonical history action, the only difference being that the underlying action is expressed in two different coordinate charts on G. The canonical history action encompasses all individual Dirac-ADM actions corresponding to different choices T of foliating Y. The history Poisson brackets of spacetime fields on G induce the ordinary Poisson brackets of spatial fields in the instantaneous phase space G0 of the Dirac-ADM formalism. The canonical history action is manifestly invariant both under spacetime diffeomorphisms Diff Y and temporal diffeomorphisms Diff T. Both of these diffeomorphisms are explicitly represented by symplectomorphisms on the history phase space G. The resulting classical history phase space formalism is offered as a starting point for projection operator quantization and consistent histories interpretation of the bosonic string model.

  18. Phase-field model for the two-phase lithiation of silicon

    NASA Astrophysics Data System (ADS)

    Gao, Fangliang; Hong, Wei

    2016-09-01

    As an ideal anode material, silicon has the highest lithium-ion capacity in theory, but the broader application is limited by the huge volumetric strain caused by lithium insertion and extraction. To better understand the physical process and to resolve the related reliability issue, enormous efforts have been made. Recent experiments observed sharp reaction fronts in both crystalline and amorphous silicon during the first lithiation half-cycle. Such a concentration profile indicates that the process is likely to be reaction limited. Based on this postulation, a phase-field model is developed and implemented into a finite-element code to simulate the coupled large inelastic deformation and motion of the reaction front in a silicon electrode. In contrast to most existing models, the model treats both volumetric and deviatoric inelastic deformation in silicon as a direct consequence of the lithiation at the reaction front. The amount of deviatoric deformation is determined by using the recently developed kinetic model of stress-induced anisotropic reaction. By considering the role of stress in the lithiation process, this model successfully recovers the self-limiting phenomenon of silicon electrodes, and relates it to the local geometry of electrodes. The model is also used to evaluate the energy-release rate of the surface crack on a spherical electrode, and the result suggests a critical size of silicon nanoparticles to avert fracture. As examples, the morphology evolution of a silicon disk and a Si nanowire during lithiation are also investigated.

  19. Floquet topological semimetal phases of an extended kicked Harper model

    NASA Astrophysics Data System (ADS)

    Bomantara, Raditya Weda; Raghava, Gudapati Naresh; Zhou, Longwen; Gong, Jiangbin

    2016-02-01

    Recent discoveries on topological characterization of gapless systems have attracted interest in both theoretical studies and experimental realizations. Examples of such gapless topological phases are Weyl semimetals, which exhibit three-dimensional (3D) Dirac cones (Weyl points), and nodal line semimetals, which are characterized by line nodes (two bands touching along a line). Inspired by our previous discoveries that the kicked Harper model exhibits many fascinating features of Floquet topological phases, in this paper we consider a generalization of the model, where two additional periodic system parameters are introduced into the Hamiltonian to serve as artificial dimensions, so as to simulate a 3 D periodically driven system. We observe that by increasing the hopping strength and the kicking strength of the system, many new Floquet band touching points at Floquet quasienergies 0 and π will start to appear. Some of them are Weyl points, while the others form line nodes in the parameter space. By taking open boundary conditions along the physical dimension, edge states analogous to Fermi arcs in static Weyl semimetal systems are observed. Finally, by designing an adiabatic pumping scheme, the chirality of the Floquet-band Weyl points and the π Berry phase around Floquet-band line nodes can be manifested.

  20. Floquet topological semimetal phases of an extended kicked Harper model.

    PubMed

    Bomantara, Raditya Weda; Raghava, Gudapati Naresh; Zhou, Longwen; Gong, Jiangbin

    2016-02-01

    Recent discoveries on topological characterization of gapless systems have attracted interest in both theoretical studies and experimental realizations. Examples of such gapless topological phases are Weyl semimetals, which exhibit three-dimensional (3D) Dirac cones (Weyl points), and nodal line semimetals, which are characterized by line nodes (two bands touching along a line). Inspired by our previous discoveries that the kicked Harper model exhibits many fascinating features of Floquet topological phases, in this paper we consider a generalization of the model, where two additional periodic system parameters are introduced into the Hamiltonian to serve as artificial dimensions, so as to simulate a 3D periodically driven system. We observe that by increasing the hopping strength and the kicking strength of the system, many new Floquet band touching points at Floquet quasienergies 0 and π will start to appear. Some of them are Weyl points, while the others form line nodes in the parameter space. By taking open boundary conditions along the physical dimension, edge states analogous to Fermi arcs in static Weyl semimetal systems are observed. Finally, by designing an adiabatic pumping scheme, the chirality of the Floquet-band Weyl points and the π Berry phase around Floquet-band line nodes can be manifested.

  1. Phase-transparency model of an eye optical system

    NASA Astrophysics Data System (ADS)

    Molebny, Vasyl V.; Chyzh, Igor H.; Sokurenko, Vyacheslav M.; Molebny, S. V.; Pallikaris, Ioannis G.; Naoumidis, Leonidas P.

    1997-12-01

    Measurement of refraction distribution in the human eye opens new opportunities to make photorefractive surgery more accurate due to accounting imperfections not only of the cornea, but of the eye as an optical system. To calculate the to-be-ablated cornea layers, mathematical relations must be found between measured coordinates of retina ray tracings and transfer function of an eye. A new concept for modeling eye optical system is proposed using four phase transparencies, each of them exercising its own function: accommodation (equivalent to varifocal system), image focusing on the retina (optical system with constant optical power), regular aberrations (spherical and chromatic, astigmatism), and irregular phase distribution. It is shown, how the parameters, necessary for phase transparencies description, can be derived from direct and indirect measurements. Results of modeling experiment with simplified set of test points showed good sight correction. Investigated methodology proved to be fruitful even with limited number of test points and restricted length of polynomial approximation. In our refraction mapping system, transfer function reconstruction will use initial information from 65 points.

  2. Weyl Phases in a Three Dimensional Network Model

    NASA Astrophysics Data System (ADS)

    Wang, Hailong; Chong, Yidong; theoretical photonics Team

    We study the topological properties of 3D ``Floquet'' band structures, defined using unitary evolution matrices rather than Hamiltonians. Such band structures can be realized in coherent-wave networks or lattices subjected to time-periodic drives. Previously, 2D Floquet band structures have been shown to exhibit unusual topological behaviors such as topologically-nontrivial zero-Chern-number phases. Here, we analyze the Floquet band structure of a 3D network model, which exhibits an Floquet analogue of a Weyl phase. The surface states exhibit topologically-protected ``Fermi'' arcs, similar to the recently-discovered Weyl semi-metals; however, the Weyl points in different quasi-energy gaps are related by a particle-hole symmetry which is unique to the Floquet system. By tuning the coupling parameters of the network, we can drive a transition between conventional insulator, weak topological insulator, and Weyl phases. Finally, we discuss the possibility of realizing this model using custom-designed electromagnetic networks. GRANT: Supported by Singapore National Research Foundation under Grant No. NRFF2012-02.

  3. Modeling reaction fronts of separated condensed phase reactants

    NASA Astrophysics Data System (ADS)

    Koundinyan, Sushilkumar; Matalon, Moshe; Stewart, D. Scott; Bdzil, John

    2015-06-01

    We present a Gibbs free energy approach to modeling reaction fronts in condensed phase reactive materials. The current interest is in chemical reactions of condensed phase reactants that are initially separated. In energetic materials such reactions are observed to occur extremely fast and at relatively sharp fronts. The solid-to-solid combustion process differs in several aspects from classical gaseous combustion due to the disparity between the characteristic thermal conductivity length and the mass diffusion lengths and a volume, temperature, stress, mass fraction equation of state that principally depends only on the component reference volumes and the current mixture composition. To retain a simple planar configuration, we consider the two reactants, in solid phase, are in motion towards each other characterized by counter-flow geometry. We apply the model to a simplified Titanium-Boron system and present the analysis of reaction zone length for various strain rates. The numerical results are validated with asymptotic approximations at the Burke-Schumann limit. Supported by HDTRA1-10-1-0020 (DTRA), AF Sub MO C00039417-1 (AFOSR/TRE).

  4. Grassmann phase space theory and the Jaynes-Cummings model

    NASA Astrophysics Data System (ADS)

    Dalton, B. J.; Garraway, B. M.; Jeffers, J.; Barnett, S. M.

    2013-07-01

    The Jaynes-Cummings model of a two-level atom in a single mode cavity is of fundamental importance both in quantum optics and in quantum physics generally, involving the interaction of two simple quantum systems—one fermionic system (the TLA), the other bosonic (the cavity mode). Depending on the initial conditions a variety of interesting effects occur, ranging from ongoing oscillations of the atomic population difference at the Rabi frequency when the atom is excited and the cavity is in an n-photon Fock state, to collapses and revivals of these oscillations starting with the atom unexcited and the cavity mode in a coherent state. The observation of revivals for Rydberg atoms in a high-Q microwave cavity is key experimental evidence for quantisation of the EM field. Theoretical treatments of the Jaynes-Cummings model based on expanding the state vector in terms of products of atomic and n-photon states and deriving coupled equations for the amplitudes are a well-known and simple method for determining the effects. In quantum optics however, the behaviour of the bosonic quantum EM field is often treated using phase space methods, where the bosonic mode annihilation and creation operators are represented by c-number phase space variables, with the density operator represented by a distribution function of these variables. Fokker-Planck equations for the distribution function are obtained, and either used directly to determine quantities of experimental interest or used to develop c-number Langevin equations for stochastic versions of the phase space variables from which experimental quantities are obtained as stochastic averages. Phase space methods have also been developed to include atomic systems, with the atomic spin operators being represented by c-number phase space variables, and distribution functions involving these variables and those for any bosonic modes being shown to satisfy Fokker-Planck equations from which c-number Langevin equations are often

  5. Interpolation of phenological phases on a digital elevation model (DEM)

    NASA Astrophysics Data System (ADS)

    Schöngaßner, Thomas C.; Scheifinger, Helfried

    2010-05-01

    The main objective of the VegDyn project (a cooperation between Joanneum Research, Institute of Digital Image Processing, LFZ Raumberg-Gumpenstein and ZAMG) consists in quantifying and modelling the relationship between individual growth stages of grassland on the one hand and atmospheric parameters, remotely sensed data and phenological observations on the other. The model simulates the beginning and the end of the vegetation period and the growth stages of grassland with temperature as input variable. Thus it will be possible to explore changes of the timing of the vegetation period and the growth stages of grassland in possible future climate scenarios, which are calculated by climate models. In the context of the VegDyn project we developed methods for the spatial interpolation of phenological phases on a digital elevation model with a 250 m grid resolution in the complex terrain of the Alps. The final result is a series of maps of long term mean entry dates and maps of entry dates of individual years, which can for instance be related with the Net Difference Vegetation Index (NDVI) parameter maps from satellite observations. Apart from the yearly input via the conventional observational network based on voluntary observers and the input via the web interface, the Austrian phenological data base is still being supplemented by data from the paper archive. The elevation of the station network ranges from 100 to 1700 m. The station density can reach up to 100 or more stations per phase and season during 1951 - 2009. From more than 280 observed phases including phases from wild (woody and herbaceous) and agricultural plants those have been selected, which are related to cultivated grassland and which can be detected by remote sensing. In order to be selected for spatial interpolation the phase must satisfy a number of criteria: a minimum number of stations and, in order to have a meaningful long term mean entry date, a minimum number of observations per station

  6. Modelling of SAR polarisation phase difference from trees

    NASA Technical Reports Server (NTRS)

    Mo, Tsan; Wang, J. R.

    1988-01-01

    The data for polarization phase difference Delta Phi between the HH- and VV-polarized backscattered waves from tree-covered fields were obtained with an airborne synthetic aperture radar at 1.225 GHz. The mean values over tree-covered fields were derived from the images of the phase difference and were examined as a function of incident beam angle from 15 to 55 deg. A theoretical model for simulating these data, based on the electromagnetic wave scatterings from the tree trunk and its branches, both of which are assumed as very long dielectric cylinders was developed. The radius and direction of a tree branch are taken as random variables and are chosen by a Monte Carlo method to encounter the incident waves in producing the scattering events. The Monte Carlo simulated results are in good agreement with the observations within experimental uncertainty.

  7. Model of boron diffusion from gas phase in silicon carbide

    SciTech Connect

    Aleksandrov, O. V.; Mokhov, E. N.

    2011-06-15

    Boron diffusion from the gas phase in silicon carbide is described on the basis of a two-component model. 'Shallow' boron, i.e., boron at silicon sites, is a slow component with a high surface concentration. Its diffusivity is proportional to the concentration of positively charged intrinsic point defects, which are presumably interstitial silicon atoms. 'Deep' boron, i.e., impurity-defect pairs of boron-carbon vacancy, is a fast component with lower surface concentration. The ratio between the surface concentrations of the components depends on the pressure of silicon or carbon vapors in the gas phase. The diffusion and interaction of components are described by the set of diffusion-reaction equations. The diffusion retardation observed on the concentration-profile tail is related to the capture of impurity-defect pairs and excess vacancies by traps of background impurities and defects.

  8. Modeling the Lukewarm Corino Phase: Is L1527 Unique?

    NASA Astrophysics Data System (ADS)

    Hassel, George E.; Herbst, Eric; Garrod, Robin T.

    2008-07-01

    Sakai et al. have observed long-chain unsaturated hydrocarbons and cyanopolyynes in the low-mass star-forming region L1527, and have attributed this result to a gas-phase ion-molecule chemistry, termed warm carbon-chain chemistry, which occurs during and after the evaporation of methane from warming grains. The source L1527 is an envelope surrounding a Class 0/I protostar with regions that possess a slightly elevated temperature of ≈30 K. The molecules detected by Sakai et al. are typically associated only with dark molecular clouds, and not with the more evolved hot corino phase. In order to determine whether L1527 is chemically distinct from a dark cloud, we compute models including various degrees of heating. The results indicate that the composition of L1527 is somewhat more likely to be due to warm carbon-chain chemistry than to be a remnant of a colder phase. If so, the molecular products provide a signature of a previously uncharacterized early phase of low-mass star formation, which can be characterized as a "lukewarm" corino. We also include predictions for other molecular species that might be observed toward candidate lukewarm corino sources. Although our calculations show that unsaturated hydrocarbons and cyanopolyynes can be produced in the gas phase as the grains warm up to 30 K, they also show that such species do not disappear rapidly from the gas as the temperature reaches 200 K, implying that such species might be detected in hot corinos and hot cores.

  9. Time since discharge of 9mm cartridges by headspace analysis, part 1: Comprehensive optimisation and validation of a headspace sorptive extraction (HSSE) method.

    PubMed

    Gallidabino, M; Romolo, F S; Weyermann, C

    2017-03-01

    Estimating the time since discharge of spent cartridges can be a valuable tool in the forensic investigation of firearm-related crimes. To reach this aim, it was previously proposed that the decrease of volatile organic compounds released during discharge is monitored over time using non-destructive headspace extraction techniques. While promising results were obtained for large-calibre cartridges (e.g., shotgun shells), handgun calibres yielded unsatisfying results. In addition to the natural complexity of the specimen itself, these can also be attributed to some selective choices in the methods development. Thus, the present series of paper aimed to more systematically evaluate the potential of headspace analysis to estimate the time since discharge of cartridges through the use of more comprehensive analytical and interpretative techniques. Specifically, in this first part, a method based on headspace sorptive extraction (HSSE) was comprehensively optimised and validated, as the latter recently proved to be a more efficient alternative than previous approaches. For this purpose, 29 volatile organic compounds were preliminary selected on the basis of previous works. A multivariate statistical approach based on design of experiments (DOE) was used to optimise variables potentially involved in interaction effects. Introduction of deuterated analogues in sampling vials was also investigated as strategy to account for analytical variations. Analysis was carried out by selected ion mode, gas chromatography coupled to mass spectrometry (GC-MS). Results showed good chromatographic resolution as well as detection limits and peak area repeatability. Application to 9mm spent cartridges confirmed that the use of co-extracted internal standards allowed for improved reproducibility of the measured signals. The validated method will be applied in the second part of this work to estimate the time since discharge of 9mm spent cartridges using multivariate models.

  10. ADVANCED COMPUTATIONAL MODEL FOR THREE-PHASE SLURRY REACTORS

    SciTech Connect

    Goodarz Ahmadi

    2000-11-01

    In the first year of the project, solid-fluid mixture flows in ducts and passages at different angle of orientations were analyzed. The model predictions are compared with the experimental data and good agreement was found. Progress was also made in analyzing the gravity chute flows of solid-liquid mixtures. An Eulerian-Lagrangian formulation for analyzing three-phase slurry flows in a bubble column is being developed. The approach uses an Eulerian analysis of gas liquid flows in the bubble column, and makes use of the Lagrangian particle tracking procedure to analyze the particle motions. Progress was also made in developing a rate dependent thermodynamically consistent model for multiphase slurry flows in a state of turbulent motion. The new model includes the effect of phasic interactions and leads to anisotropic effective phasic stress tensors. Progress was also made in measuring concentration and velocity of particles of different sizes near a wall in a duct flow. The formulation of a thermodynamically consistent model for chemically active multiphase solid-fluid flows in a turbulent state of motion was also initiated. The general objective of this project is to provide the needed fundamental understanding of three-phase slurry reactors in Fischer-Tropsch (F-T) liquid fuel synthesis. The other main goal is to develop a computational capability for predicting the transport and processing of three-phase coal slurries. The specific objectives are: (1) To develop a thermodynamically consistent rate-dependent anisotropic model for multiphase slurry flows with and without chemical reaction for application to coal liquefaction. Also to establish the material parameters of the model. (2) To provide experimental data for phasic fluctuation and mean velocities, as well as the solid volume fraction in the shear flow devices. (3) To develop an accurate computational capability incorporating the new rate-dependent and anisotropic model for analyzing reacting and

  11. Two Spin Liquid phases in the anisotropic triangular Heisenberg model

    NASA Astrophysics Data System (ADS)

    Sorella, Sandro

    2005-03-01

    Recently there have been rather clean experimental realizations of the quantum spin 1/2 Heisenberg Hamiltonian on a 2D triangular lattice geometry in systems like Cs2Cu Cl4 and organic compounds like k-(ET)2Cu2(CN)3. These materials are nearly two dimensional and are characterized by an anisotropic antiferromagnetic superexchange. The strength of the spatial anisotropy can increase quantum fluctuations and can destabilize the magnetically ordered state leading to non conventional spin liquid phases. In order to understand these interesting phenomena we have studied, by Quantum Monte Carlo methods, the triangular lattice Heisenberg model as a function of the strength of this anisotropy, represented by the ratio r between the intra-chain nearest neighbor coupling J' and the inter-chain one J. We have found evidence of two spin liquid regions, well represented by projected BCS wave functions[1,2] of the type proposed by P. W. Anderson at the early stages of High temperature superconductivity [3]. The first spin liquid phase is stable for small values of the coupling r 0.6 and appears gapless and fractionalized, whereas the second one is a more conventional spin liquid, very similar to the one realized in the quantum dimer model in the triangular lattice[4]. It is characterized by a spin gap and a finite correlation length, and appears energetically favored in the region 0.6 r 0.9. The various phases are in good agreement with the experimental findings and supports the existence of spin liquid phases in 2D quantum spin-half systems. %%%%%%%%%%%%%%%%%% 1cm *[1] L. Capriotti F. Becca A. Parola and S. Sorella , Phys. Rev. Letters 87, 097201 (2001). *[2] S. Yunoki and S. Sorella Phys. Rev. Letters 92, 15003 (2004). *[3] P. W. Anderson, Science 235, 1186 (1987). *[4] P. Fendley, R. Moessner, and S. L. Sondhi Phys. Rev. B 66, 214513 (2002).

  12. Gas Phase Model of Surface Reactions for N{2} Afterglows

    NASA Astrophysics Data System (ADS)

    Marković, V. Lj.; Petrović, Z. Lj.; Pejović, M. M.

    1996-07-01

    The adequacy of the homogeneous gas phase model as a representation of the surface losses of diffusing active particles in gas phase is studied. As an example the recent data obtained for the surface recombination coefficients are reanalyzed. The data were obtained by the application of the breakdown delay times which consists of the measurements of the breakdown delay times t_d as a function of the afterglow period tau. It was found that for the conditions of our experiment, the diffusion should not be neglected as the final results are significantly different when obtained by approximate gas phase representation and by exact numerical solution to the diffusion equation. While application of the gas phase effective coefficients to represent surface losses gives an error in the value of the recombination coefficient, it reproduces correctly other characteristics such as order of the process which can be obtained from simple fits to the experimental data. Dans cet article, nous étudions la validité du modèle approximatif représentant les pertes superficielles des particules actives qui diffusent de la phase gazeuse comme pertes dans la phase homogène du gaz. Les données actuelles du coefficient de recombination en surface sont utilisées par cette vérification . Les données experimentales sont obtenues en utilisant la technique qui consiste en la mesure du temps de retard du début de la décharge en fonction de la période de relaxation. Nous avons trouvé que, pour nos conditions expérimentales, la diffusion ne peut être négligée. Aussi, les résultats finals sont considérablement différents quand ils sont obtenus en utilisant le modèle approximatif par comparaison aves les résultats obtenus par la solution numérique exacte de l'équation de la diffusion. L'application des coefficients effectifs dans la phase gaseuse pour la présentation des pertes superficielles donne, pour les coefficients de la recombinaison, des valeurs qui diffèrent en

  13. Phase transitions in two-dimensional model systems

    NASA Astrophysics Data System (ADS)

    Schief, William R., Jr.

    Lipid and protein monolayers at the air/water interface are well suited for the study of two-dimensional phase transitions as their thermodynamic parameters may be tightly controlled, and they are amendable to in situ, non-perturbative, surface-analytical techniques. In this dissertation, quantitative light microscopy techniques are developed and expanded to study transitions in lipid and protein monolayers at the air/water interface. In the simplest model system studied, pure phospholipid monolayers, the introduction of light scattering microscopy reveals previously undetected, nanoscale topographic transitions in a microscopic pattern throughout the condensed phase. The findings demonstrate that condensed phospholipid phases are not flat as conventionally thought, and indicate that a patterned distribution of packing defects is imprinted on the monolayer during the first order liquid-to-condensed transition. As the monolayer is compressed, the pattern of defects persists in the pure condensed phase, giving rise to first a corrugation transition and later a budding transition. Finally, the pattern of defects controls the morphology of the monolayer collapse phase transition. The findings show the high sensitivity of light scattering microscopy to surface deformations on the angstrom to nanoscale and demonstrate the promise of this technique for future discoveries in a range of systems at fluid interfaces. In binary mixed monolayers of phospholipids and dihydrocholesterol and highly complex natural lung surfactant monolayers, quantitative Brewster angle microscopy leads to the discovery of a first order, two- to three-dimensional phase transition from monolayer to monolayer plus overlying bilayer discs. This phase transition occurs within the lower end of the physiological range of surface pressure, so the discovery raises new questions concerning the structure/function relationship of pulmonary surfactant and specifically points to a powerful structural impact by

  14. Modeling phase behavior for quantifying micro-pervaporation experiments

    NASA Astrophysics Data System (ADS)

    Schindler, M.; Ajdari, A.

    2009-01-01

    We present a theoretical model for the evolution of mixture concentrations in a micro-pervaporation device, similar to those recently presented experimentally. The described device makes use of the pervaporation of water through a thin PDMS membrane to build up a solute concentration profile inside a long microfluidic channel. We simplify the evolution of this profile in binary mixtures to a one-dimensional model which comprises two concentration-dependent coefficients. The model then provides a link between directly accessible experimental observations, such as the widths of dense phases or their growth velocity, and the underlying chemical potentials and phenomenological coefficients. It shall thus be useful for quantifying the thermodynamic and dynamic properties of dilute and dense binary mixtures.

  15. Modeling phase behavior for quantifying micro-pervaporation experiments.

    PubMed

    Schindler, M; Ajdari, A

    2009-01-01

    We present a theoretical model for the evolution of mixture concentrations in a micro-pervaporation device, similar to those recently presented experimentally. The described device makes use of the pervaporation of water through a thin PDMS membrane to build up a solute concentration profile inside a long microfluidic channel. We simplify the evolution of this profile in binary mixtures to a one-dimensional model which comprises two concentration-dependent coefficients. The model then provides a link between directly accessible experimental observations, such as the widths of dense phases or their growth velocity, and the underlying chemical potentials and phenomenological coefficients. It shall thus be useful for quantifying the thermodynamic and dynamic properties of dilute and dense binary mixtures.

  16. Thermodynamics of bcc metals in phase-field-crystal models.

    PubMed

    Jaatinen, A; Achim, C V; Elder, K R; Ala-Nissila, T

    2009-09-01

    We examine the influence of different forms of the free-energy functionals used in the phase-field-crystal (PFC) model, and compare them with the second-order density-functional theory (DFT) of freezing, by using bcc iron as an example case. We show that there are large differences between the PFC and the DFT and it is difficult to obtain reasonable parameters for existing PFC models directly from the DFT. Therefore, we propose a way of expanding the correlation function in terms of gradients that allows us to incorporate the bulk modulus of the liquid as an additional parameter in the theory. We show that this functional reproduces reasonable values for both bulk and surface properties of bcc iron, and therefore it should be useful in modeling bcc materials. As a further demonstration, we also calculate the grain boundary energy as a function of misorientation for a symmetric tilt boundary close to the melting transition.

  17. Phase-field-crystal models and mechanical equilibrium

    NASA Astrophysics Data System (ADS)

    Heinonen, V.; Achim, C. V.; Elder, K. R.; Buyukdagli, S.; Ala-Nissila, T.

    2014-03-01

    Phase-field-crystal (PFC) models constitute a field theoretical approach to solidification, melting, and related phenomena at atomic length and diffusive time scales. One of the advantages of these models is that they naturally contain elastic excitations associated with strain in crystalline bodies. However, instabilities that are diffusively driven towards equilibrium are often orders of magnitude slower than the dynamics of the elastic excitations, and are thus not included in the standard PFC model dynamics. We derive a method to isolate the time evolution of the elastic excitations from the diffusive dynamics in the PFC approach and set up a two-stage process, in which elastic excitations are equilibrated separately. This ensures mechanical equilibrium at all times. We show concrete examples demonstrating the necessity of the separation of the elastic and diffusive time scales. In the small-deformation limit this approach is shown to agree with the theory of linear elasticity.

  18. Tight-binding model of selenium disordered phases

    NASA Astrophysics Data System (ADS)

    Molina, D.; Lomba, E.; Kahl, G.

    1999-09-01

    Following the parametrization scheme first introduced by Goodwin, Skinner, and Pettifor, we propose here a model of the empirical tight-binding Hamiltonian for selenium, based on the fitting of cohesive energy curves obtained from density-functional calculations for solid phases, rings, and chains structures. We have assessed the model by means of various tight-binding molecular-dynamics calculations performed in liquid and amorphous states. Comparisons with ab initio calculations and experimental results indicate that the model is fairly accurate for the pair structure at low and medium temperatures, but tend to overestimate bonding at high temperatures. The number of valence alternation pair defects also seems to be overestimated. On the other hand, the band structure derived from the tight-binding density of states predicts the occurrence of a semiconductor-to-metal transition when approaching the critical temperature in good agreement with ab initio calculations and experimental evidence.

  19. Supersolidus Liquid Phase Sintering Modeling of Inconel 718 Superalloy

    NASA Astrophysics Data System (ADS)

    Levasseur, David; Brochu, Mathieu

    2016-02-01

    Powder metallurgy of Inconel 718 superalloy is advantageous as a near-net shape process for complex parts to reduce the buy-to-fly ratio and machining cost. However, sintering Inconel 718 requires the assistance of supersolidus liquid formation to achieve near full density and involves the risk of distortion at high temperatures. The present work is focused on modeling the onset of sintering and distortion as a function of temperature, grain size, and part geometry for Inconel 718. Using experimental sintering results and data available in the literature, the supersolidus liquid phase sintering of Inconel 718 was modeled. The model was used to define a processing window where part distortion would be avoided.

  20. Semi-Markov models with phase-type sojourn distributions.

    PubMed

    Titman, Andrew C; Sharples, Linda D

    2010-09-01

    Continuous-time multistate models are widely used for categorical response data, particularly in the modeling of chronic diseases. However, inference is difficult when the process is only observed at discrete time points, with no information about the times or types of events between observation times, unless a Markov assumption is made. This assumption can be limiting as rates of transition between disease states might instead depend on the time since entry into the current state. Such a formulation results in a semi-Markov model. We show that the computational problems associated with fitting semi-Markov models to panel-observed data can be alleviated by considering a class of semi-Markov models with phase-type sojourn distributions. This allows methods for hidden Markov models to be applied. In addition, extensions to models where observed states are subject to classification error are given. The methodology is demonstrated on a dataset relating to development of bronchiolitis obliterans syndrome in post-lung-transplantation patients. © 2009, The International Biometric Society.

  1. Monitoring volatile compounds production throughout fermentation by Saccharomyces and non-Saccharomyces strains using headspace sorptive extraction.

    PubMed

    Morales, M L; Fierro-Risco, J; Callejón, R M; Paneque, P

    2017-02-01

    Currently, there is a growing interest in the use of non-Saccharomyces yeast to enhance the aromatic quality of wine, with pure or mixed cultures, as well as sequential inoculation. Volatile components of wines were closely related to their sensory quality. Hence, to study the evolution of volatile compounds during fermentation was of great interest. For this, sampling methods that did not alter the volume of fermentation media were the most suitable. This work reports the usefulness of headspace sorptive extraction as non-invasive method to monitor the changes in volatile compounds during fermentation. This method allowed monitoring of 141 compounds throughout the process of fermentation by Saccharomyces cerevisiae and Lachancea thermotolerans strains. Both strains showed a similar ability to ferment a must with high sugar content. The S. cerevisiae strain produced higher amount of volatile compounds especially esters that constitutes fruity aroma than L. thermotorelans.

  2. Models and correlations of the DEBRIS Late-Phase Melt Progression Model

    SciTech Connect

    Schmidt, R.C.; Gasser, R.D.

    1997-09-01

    The DEBRIS Late Phase Melt Progression Model is an assembly of models, embodied in a computer code, which is designed to treat late-phase melt progression in dry rubble (or debris) regions that can form as a consequence of a severe core uncover accident in a commercial light water nuclear reactor. The approach is fully two-dimensional, and incorporates a porous medium modeling framework together with conservation and constitutive relationships to simulate the time-dependent evolution of such regions as various physical processes act upon the materials. The objective of the code is to accurately model these processes so that the late-phase melt progression that would occur in different hypothetical severe nuclear reactor accidents can be better understood and characterized. In this report the models and correlations incorporated and used within the current version of DEBRIS are described. These include the global conservation equations solved, heat transfer and fission heating models, melting and refreezing models (including material interactions), liquid and solid relocation models, gas flow and pressure field models, and the temperature and compositionally dependent material properties employed. The specific models described here have been used in the experiment design analysis of the Phebus FPT-4 debris-bed fission-product release experiment. An earlier DEBRIS code version was used to analyze the MP-1 and MP-2 late-phase melt progression experiments conducted at Sandia National Laboratories for the US Nuclear Regulatory Commission.

  3. Phase diagram of the Gaussian-core model.

    PubMed

    Prestipino, Santi; Saija, Franz; Giaquinta, Paolo V

    2005-05-01

    We trace with high numerical accuracy the phase diagram of the Gaussian-core model, a classical system of point particles interacting via a Gaussian-shaped, purely repulsive potential. This model, which provides a reliable qualitative description of the thermal behavior of interpenetrable globular polymers, is known to exhibit a polymorphic fcc-bcc transition at low densities and reentrant melting at high densities. Extensive Monte Carlo simulations, carried out in conjunction with accurate calculations of the solid free energies, lead to a thermodynamic scenario that is partially modified with respect to previous knowledge. In particular, we find that: (i) the fluid-bcc-fcc triple-point temperature is about one third of the maximum freezing temperature; (ii) upon isothermal compression, the model exhibits a fluid-bcc-fcc-bcc-fluid sequence of phases in a narrow range of temperatures just above the triple point. We discuss these results in relation to the behavior of star-polymer solutions and of other softly repulsive systems.

  4. Mesoscale Phase Field Modeling of Glass Strengthening Under Triaxial Compression

    SciTech Connect

    Li, Yulan; Sun, Xin

    2015-09-28

    Recent hydraulic bomb and confined sleeve tests on transparent armor glass materials such as borosilicate glass and soda-lime glass showed that the glass strength was a function of confinement pressure. The measured stress-strain relation is not a straight line as most brittle materials behave under little or no confinement. Moreover, borosilicate glass exhibited a stronger compressive strength when compared to soda-lime glass, even though soda-lime has higher bulk and shear moduli as well as apparent yield strength. To better understand these experimental findings, a mesoscale phase field model is developed to simulate the nonlinear stress versus strain behaviors under confinement by considering heterogeneity formation under triaxial compression and the energy barrier of a micro shear banding event (referred to as pseudo-slip hereafter) in the amorphous glass. With calibrated modeling parameters, the simulation results demonstrate that the developed phase field model can quantitatively predict the pressure-dependent strength, and it can also explain the difference between the two types of glasses from the perspective of energy barrier associated with a pseudo-slip event.

  5. Computational studies of competing phases in model Hamiltonians

    NASA Astrophysics Data System (ADS)

    Jiang, Mi

    Model Hamiltonians play an important role in our understanding of both quantum and classical systems, such as strongly correlated unconventional superconductivity, quantum magnetism, non-fermi liquid heavy fermion materials and classical magnetic phase transitions. The central problem is how models with many degrees of freedom choose between competing ground states, e.g. magnetic, superconducting, metallic, insulating as the degree of thermal and quantum fluctuations is varied. This dissertation focuses on the numerical investigation of several important model Hamiltonians. Specifically, we used the determinant Quantum Monte Carlo (DQMC) to study three Hubbard-like models: the Fermi-Hubbard model with two regions of different interaction strength, the Fermi-Hubbard model with a spin-dependent band structure, and the related periodic Anderson model (PAM). The first model used was to explore inter-penetration of metallic and Mott insulator physics across a Metal-Mott Insulator interface by computing the magnetic properties and spectral functions. As a minimal model of a half metallic magnet, the second model was used to explore the impact of on-site Hubbard interaction U, finite temperature, and an external (Zeeman) magnetic field on a bilayer tight-binding model with spin-dependent hybridization. We use PAM to study the Knight shift anomaly in heavy fermion materials found in Nuclear magnetic resonance (NMR) experiments and confirm several predictions of the two-fluid theory accounting for the anomaly. Another application of the Hubbard model described in this dissertation is the investigation on the effects of spin-dependent disorder on s-wave superconductors based on the attractive Hubbard model. Here we used the Bogoliubov-de Gennes (BdG) self-consistent approach instead of quantum simulations. The spin-dependent random potential was shown to induce distinct transitions at which the energy gap and average order parameter vanish, generating an intermediate gapless

  6. Phase-Field Modeling of Sigma-Phase Precipitation in 25Cr7Ni4Mo Duplex Stainless Steel

    NASA Astrophysics Data System (ADS)

    Malik, Amer; Odqvist, Joakim; Höglund, Lars; Hertzman, Staffan; Ågren, John

    2017-10-01

    Phase-field modeling is used to simulate the formation of sigma phase in a model alloy mimicking a commercial super duplex stainless steel (SDSS) alloy, in order to study precipitation and growth of sigma phase under linear continuous cooling. The so-called Warren-Boettinger-McFadden (WBM) model is used to build the basis of the multiphase and multicomponent phase-field model. The thermodynamic inconsistency at the multiple junctions associated with the multiphase formulation of the WBM model is resolved by means of a numerical Cut-off algorithm. To make realistic simulations, all the kinetic and the thermodynamic quantities are derived from the CALPHAD databases at each numerical time step, using Thermo-Calc and TQ-Interface. The credibility of the phase-field model is verified by comparing the results from the phase-field simulations with the corresponding DICTRA simulations and also with the empirical data. 2D phase-field simulations are performed for three different cooling rates in two different initial microstructures. A simple model for the nucleation of sigma phase is also implemented in the first case. Simulation results show that the precipitation of sigma phase is characterized by the accumulation of Cr and Mo at the austenite-ferrite and the ferrite-ferrite boundaries. Moreover, it is observed that a slow cooling rate promotes the growth of sigma phase, while a higher cooling rate restricts it, eventually preserving the duplex structure in the SDSS alloy. Results from the phase-field simulations are also compared quantitatively with the experiments, performed on a commercial 2507 SDSS alloy. It is found that overall, the predicted morphological features of the transformation and the composition profiles show good conformity with the empirical data.

  7. Drift of Phase Fluctuations in the ABC Model

    NASA Astrophysics Data System (ADS)

    Bertini, Lorenzo; Buttà, Paolo

    2013-07-01

    In a recent work, Bodineau and Derrida analyzed the phase fluctuations in the ABC model. In particular, they computed the asymptotic variance and, on the basis of numerical simulations, they conjectured the presence of a drift, which they guessed to be an antisymmetric function of the three densities. By assuming the validity of the fluctuating hydrodynamic approximation, we prove the presence of such a drift, providing an analytical expression for it. This expression is then shown to be an antisymmetric function of the three densities. The antisymmetry of the drift can also be inferred from a symmetry property of the underlying microscopic dynamics.

  8. Dynamical Phase Transition in a Model for Evolution with Migration

    NASA Astrophysics Data System (ADS)

    Waclaw, Bartłomiej; Allen, Rosalind J.; Evans, Martin R.

    2010-12-01

    We study a simple quasispecies model for evolution in two different habitats, with different fitness landscapes, coupled through one-way migration. Our key finding is a dynamical phase transition at a critical value of the migration rate, at which the time to reach the steady state diverges. The genetic composition of the population is qualitatively different above and below the transition. Using results from localization theory, we show that the critical migration rate may be very small—demonstrating that evolutionary outcomes can be very sensitive to even a small amount of migration.

  9. Quantum phase transition in a pseudo-Hermitian Dicke model

    SciTech Connect

    Deguchi, Tetsuo; Ghosh, Pijush K.

    2009-08-15

    We show that a Dicke-type non-Hermitian Hamiltonian admits entirely real spectra by mapping it to the 'dressed Dicke model' through a similarity transformation. We find a positive-definite metric in the Hilbert space of the non-Hermitian Hamiltonian so that the time evolution is unitary and allows a consistent quantum description. We then show that this non-Hermitian Hamiltonian describing nondissipative quantum processes undergoes quantum phase transition. The exactly solvable limit of the non-Hermitian Hamiltonian has also been discussed.

  10. A motivic approach to phase transitions in Potts models

    NASA Astrophysics Data System (ADS)

    Aluffi, Paolo; Marcolli, Matilde

    2013-01-01

    We describe an approach to the study of phase transitions in Potts models based on an estimate of the complexity of the locus of real zeros of the partition function, computed in terms of the classes in the Grothendieck ring of the affine algebraic varieties defined by the vanishing of the multivariate Tutte polynomial. We give completely explicit calculations for the examples of the chains of linked polygons and of the graphs obtained by replacing the polygons with their dual graphs. These are based on a deletion-contraction formula for the Grothendieck classes and on generating functions for splitting and doubling edges.

  11. Kinetic Relations for a Lattice Model of Phase Transitions

    NASA Astrophysics Data System (ADS)

    Schwetlick, Hartmut; Zimmer, Johannes

    2012-11-01

    The aim of this article is to analyse travelling waves for a lattice model of phase transitions, specifically the Fermi-Pasta-Ulam chain with piecewise quadratic interaction potential. First, for fixed, sufficiently large subsonic wave speeds, we rigorously prove the existence of a family of travelling wave solutions. Second, it is shown that this family of solutions gives rise to a kinetic relation which depends on the jump in the oscillatory energy in the solution tails. Third, our constructive approach provides a very good approximate travelling wave solution.

  12. 4He glass phase: A model for liquid elements

    NASA Astrophysics Data System (ADS)

    Tournier, Robert F.; Bossy, Jacques

    2016-08-01

    The specific heat of liquid helium confined under pressure in nanoporous material and the formation, in these conditions, of a glass phase accompanied by latent heat are known. These properties are in good agreement with a recent model predicting, in liquid elements, the formation of ultrastable glass having universal thermodynamic properties. The third law of thermodynamics involves that the specific heat decreases at low temperatures and consequently the effective transition temperature of the glass increases up to the temperature where the frozen enthalpy becomes equal to the predicted value. The glass residual entropy is about 23.6% of the melting entropy.

  13. Phase Diagram of the Two-Chain Hubbard Model

    NASA Technical Reports Server (NTRS)

    Park, Youngho; Liang, Shoudan; Lee, T. K.

    1999-01-01

    We have calculated the charge gap and spin gap for the two-chain Hubbard model as a function of the on-site Coulomb interaction and the interchain hopping amplitude. We used the density matrix renormalization group method and developed a method to calculate separately the gaps numerically for the symmetric and antisymmetric modes with respect to the exchange of the chain indices. We have found very different behaviors for the weak and strong interaction cases. Our calculated phase diagram is compared to the one obtained by Balents and Fisher using the weak coupling renormalization group technique.

  14. Analysis of traffic flow models in phase space

    NASA Astrophysics Data System (ADS)

    Velasco, R. M.; Saavedra, P.

    2008-11-01

    Traffic flow can be studied by means of hydrodynamic concepts, through an analogy with Navier-Stokes compressible flow or with models coming from kinetic equations. In this work we will consider two models for which the density and the average velocity are the relevant variables. The Kerner-Konhäuser [1] is a phenomenological model proposed in complete analogy with a viscous flow, whereas the so called kinetic model [2] comes from the Paveri-Fontana kinetic equation [3]. Both models are seen from a moving reference frame and a phase space is defined where all the analysis is done, some orbits exemplify and contrast the behavior in these models [4]. [1] B.S. Kerner, P. Konhäuser; Phys. Rev. E 48, R2335 (1993). [2] R.M. Velasco, W. Marques Jr.; Phys. Rev. E 72, 046102 (2005). [3] S.L. Paveri-Fontana; Transp.. Res. 9, 225 (1975). [4] H.K. Lee, H.W. Lee, D. Kim; Phys. Rev. E 69, 016118 (2004).

  15. Phase Separation of Model Segmented Poly(Carbonate Urethanes)

    NASA Astrophysics Data System (ADS)

    Hernandez, Rebeca; Hung, Elena; Runt, James

    2006-03-01

    The present paper focuses on the phase separated morphology and segment demixing of model poly(carbonate urethanes) [PCU] with hard segment contents ranging from 30 -- 65% and soft segments composed of 1,6 poly(hexamethylene carbonate) [MW = 1K]. Hard segments were formed from 4,4'-methylenediphenyl diisocyanate and 1,4 butanediol. This family of materials represents a recent approach in the development of polyurethanes with improved long-term biostability, and is under clinical investigation in a number of biomedical devices. Only a single glass transition temperature was observed for each copolymer, increasing in temperature with increasing hard segment content. However, loss spectra from dynamic mechanical analysis showed clear evidence of two mixed phases. The results of small-angle X-ray scattering and tapping mode AFM experiments were consistent with these observations and will be discussed. Finally, these results will be compared with initial findings on phase separation in another family of polyurethane copolymers of current interest as blood-contact materials in biomedical devices having mixed poly(dimethylsiloxane) -- poly(hexamethyleneoxide) soft segments.

  16. Modelling the phase diagram of magnetic shape memory Heusler alloys

    NASA Astrophysics Data System (ADS)

    Entel, P.; Buchelnikov, V. D.; Khovailo, V. V.; Zayak, A. T.; Adeagbo, W. A.; Gruner, M. E.; Herper, H. C.; Wassermann, E. F.

    2006-03-01

    We have modelled the phase diagram of magnetic shape memory alloys of the Heusler type by using the phenomenological Ginzburg-Landau theory. When fixing the parameters by realistic values taken from experiment we are able to reproduce most details of, for example, the phase diagram of Ni2+xMn1-xGa in the (T, x) plane. We present the results of ab initio calculations of the electronic and phonon properties of several ferromagnetic Heusler alloys, which allow one to characterize the structural changes associated with the martensitic instability leading to the modulated and tetragonal phases. From the ab initio investigations emerges a complex pattern of the interplay of magic valence electron per atom numbers (Hume-Rothery rules for magnetic ternary alloys), Fermi surface nesting and phonon instability. As the main result, we find that the driving force for structural transformations is considerably enhanced by the extremely low lying optical modes of Ni in the Ni-based Heusler alloys, which interfere with the acoustical modes enhancing phonon softening of the TA2 mode. In contrast, the ferromagnetic Co-based Heusler alloys show no tendency for phonon softening.

  17. Modeling bipolar phase-shifted multielectrode catheter ablation.

    PubMed

    Tungjitkusolmun, Supan; Haemmerich, Dieter; Cao, Hong; Tsai, Jang-zern; Choy, Young Bin; Vorperian, Vicken R; Webster, John G

    2002-01-01

    Atrial fibrillation (AFIB) is a common clinical problem affecting approximately 0.5-1% of the United States population. Radio-frequency (RF) multielectrode catheter (MEC) ablation has successes in curing AFIB. We utilized finite-element method analysis to determine the myocardial temperature distribution after 30 s, 80 degrees C temperature-controlled unipolar ablation using three 7F 12.5-mm electrodes with 2-mm interelectrode spacing MEC. Numerical results demonstrated that cold spots occurred at the edges of the middle electrode and hot spots at the side electrodes. We introduced the bipolar phase-shifted technique for RF energy delivery of MEC ablation. We determined the optimal phase-shift (phi) between the two sinusoidal voltage sources of a simplified two-dimensional finite-element model. At the optimal phi, we can achieve a temperature distribution that minimizes the difference between temperatures at electrode edges. We also studied the effects of myocardial electric conductivity (sigma), thermal conductivity (k), and the electrode spacing on the optimal phi. When we varied sigma and kappa from 50% to 150%, optimal phi ranged from 29.5 degrees to 23.5 degrees, and in the vicinity of 26.5 degrees, respectively. The optimal phi for 3-mm spacing MEC was 30.5 degrees. We show the design of a simplified bipolar phase-shifted MEC ablation system.

  18. Phase Field Models for Thin Elastic Structures with Topological Constraint

    NASA Astrophysics Data System (ADS)

    Dondl, Patrick W.; Lemenant, Antoine; Wojtowytsch, Stephan

    2017-02-01

    This article is concerned with the problem of minimising the Willmore energy in the class of connected surfaces with prescribed area which are confined to a small container. We propose a phase field approximation based on De Giorgi's diffuse Willmore functional to this variational problem. Our main contribution is a penalisation term which ensures connectedness in the sharp interface limit. The penalisation of disconnectedness is based on a geodesic distance chosen to be small between two points that lie on the same connected component of the transition layer of the phase field. We prove that in two dimensions, sequences of phase fields with uniformly bounded diffuse Willmore energy and diffuse area converge uniformly to the zeros of a double-well potential away from the support of a limiting measure. In three dimensions, we show that they converge H^1-almost everywhere on curves. This enables us to show {Γ}-convergence to a sharp interface problem that only allows for connected structures. The results also imply Hausdorff convergence of the level sets in two dimensions and a similar result in three dimensions. Furthermore, we present numerical evidence of the effectiveness of our model. The implementation relies on a coupling of Dijkstra's algorithm in order to compute the topological penalty to a finite element approach for the Willmore term.

  19. ADVANCED COMPUTATIONAL MODEL FOR THREE-PHASE SLURRY REACTORS

    SciTech Connect

    Goodarz Ahmadi

    2004-10-01

    In this project, an Eulerian-Lagrangian formulation for analyzing three-phase slurry flows in a bubble column was developed. The approach used an Eulerian analysis of liquid flows in the bubble column, and made use of the Lagrangian trajectory analysis for the bubbles and particle motions. The bubble-bubble and particle-particle collisions are included the model. The model predictions are compared with the experimental data and good agreement was found An experimental setup for studying two-dimensional bubble columns was developed. The multiphase flow conditions in the bubble column were measured using optical image processing and Particle Image Velocimetry techniques (PIV). A simple shear flow device for bubble motion in a constant shear flow field was also developed. The flow conditions in simple shear flow device were studied using PIV method. Concentration and velocity of particles of different sizes near a wall in a duct flow was also measured. The technique of Phase-Doppler anemometry was used in these studies. An Eulerian volume of fluid (VOF) computational model for the flow condition in the two-dimensional bubble column was also developed. The liquid and bubble motions were analyzed and the results were compared with observed flow patterns in the experimental setup. Solid-fluid mixture flows in ducts and passages at different angle of orientations were also analyzed. The model predictions were compared with the experimental data and good agreement was found. Gravity chute flows of solid-liquid mixtures were also studied. The simulation results were compared with the experimental data and discussed A thermodynamically consistent model for multiphase slurry flows with and without chemical reaction in a state of turbulent motion was developed. The balance laws were obtained and the constitutive laws established.

  20. Three-dimensional numerical modeling of turbulent single-phase and two-phase flow in curved pipes

    SciTech Connect

    Xin, R.C.; Dong, Z.F.; Ebadian, M.A.

    1996-12-31

    In this study, three-dimensional single-phase and two-phase flows in curved pipes have been investigated numerically. Two different pipe configurations were computed. When the results of the single-phase flow simulation were compared with the experimental data, a fairly good agreement was achieved. A flow-developing process has been suggested in single-phase flow, in which the turbulence is stronger near the outer tube wall than near the inner tube wall. For two-phase flow, the Eulerian multiphase model was used to simulate the phase distribution of a three-dimensional gas-liquid bubble flow in curved pipe. The RNG/{kappa}-{epsilon} turbulence model was used to determine the turbulence field. An inlet gas void fraction of 5 percent was simulated. The gas phase effects on the liquid phase flow velocity have been examined by comparing the results of single-phase flow and two-phase flow. The findings show that for the downward flow in the U bend, the gas concentrates at the inner portion of the cross section at {phi} = {pi}/18 {minus} {pi}/6 in most cases. The results of the phase distribution simulation are compared to experimental observations qualitatively and topologically.

  1. Phase field modeling of grain growth in porous polycrystalline solids

    NASA Astrophysics Data System (ADS)

    Ahmed, Karim E.

    The concurrent evolution of grain size and porosity in porous polycrystalline solids is a technically important problem. All the physical properties of such materials depend strongly on pore fraction and pore and grain sizes and distributions. Theoretical models for the pore-grain boundary interactions during grain growth usually employ restrictive, unrealistic assumptions on the pore and grain shapes and motions to render the problem tractable. However, these assumptions limit the models to be only of qualitative nature and hence cannot be used for predictions. This has motivated us to develop a novel phase field model to investigate the process of grain growth in porous polycrystalline solids. Based on a dynamical system of coupled Cahn-Hilliard and All en-Cahn equations, the model couples the curvature-driven grain boundary motion and the migration of pores via surface diffusion. As such, the model accounts for all possible interactions between the pore and grain boundary, which highly influence the grain growth kinetics. Through a formal asymptotic analysis, the current work demonstrates that the phase field model recovers the corresponding sharp-interface dynamics of the co-evolution of grain boundaries and pores; this analysis also fixes the model kinetic parameters in terms of real materials properties. The model was used to investigate the effect of porosity on the kinetics of grain growth in UO2 and CeO2 in 2D and 3D. It is shown that the model captures the phenomenon of pore breakaway often observed in experiments. Pores on three- and four- grain junctions were found to transform to edge pores (pores on two-grain junction) before complete separation. The simulations demonstrated that inhomogeneous distribution of pores and pore breakaway lead to abnormal grain growth. The simulations also showed that grain growth kinetics in these materials changes from boundary-controlled to pore-controlled as the amount of porosity increases. The kinetic growth

  2. 2013 CEF RUN - PHASE 1 DATA ANALYSIS AND MODEL VALIDATION

    SciTech Connect

    Choi, A.

    2014-05-08

    Phase 1 of the 2013 Cold cap Evaluation Furnace (CEF) test was completed on June 3, 2013 after a 5-day round-the-clock feeding and pouring operation. The main goal of the test was to characterize the CEF off-gas produced from a nitric-formic acid flowsheet feed and confirm whether the CEF platform is capable of producing scalable off-gas data necessary for the revision of the DWPF melter off-gas flammability model; the revised model will be used to define new safety controls on the key operating parameters for the nitric-glycolic acid flowsheet feeds including total organic carbon (TOC). Whether the CEF off-gas data were scalable for the purpose of predicting the potential flammability of the DWPF melter exhaust was determined by comparing the predicted H{sub 2} and CO concentrations using the current DWPF melter off-gas flammability model to those measured during Phase 1; data were deemed scalable if the calculated fractional conversions of TOC-to-H{sub 2} and TOC-to-CO at varying melter vapor space temperatures were found to trend and further bound the respective measured data with some margin of safety. Being scalable thus means that for a given feed chemistry the instantaneous flow rates of H{sub 2} and CO in the DWPF melter exhaust can be estimated with some degree of conservatism by multiplying those of the respective gases from a pilot-scale melter by the feed rate ratio. This report documents the results of the Phase 1 data analysis and the necessary calculations performed to determine the scalability of the CEF off-gas data. A total of six steady state runs were made during Phase 1 under non-bubbled conditions by varying the CEF vapor space temperature from near 700 to below 300°C, as measured in a thermowell (T{sub tw}). At each steady state temperature, the off-gas composition was monitored continuously for two hours using MS, GC, and FTIR in order to track mainly H{sub 2}, CO, CO{sub 2}, NO{sub x}, and organic gases such as CH{sub 4}. The standard

  3. Consistent implementation of phase changes into geodynamic models

    NASA Astrophysics Data System (ADS)

    Hetényi, György; Connolly, James A. D.; Godard, Vincent; Cattin, Rodolphe

    2010-05-01

    Numerical modelling of geodynamic processes occurring on geologic timescales is a rapidly evolving field of research. Despite this rapid growth, one of the initial simplifying assumptions of early numerical models is still overlooked, as the continuity equation regarding mass is mostly left out of consideration. In fluid dynamics this is known as the Boussinesq approximation. In visco-elastic models of the lithosphere this manifests in using phase equilibria calculations to modify the density of rocks without considering any volumetric effect. We explore the consequences of this simplification by developing an approach that allows us to obtain rigorously correct solutions for continuity. In technical terms, we use the finite element thermo-mechanical modelling tool Cast3M. This tool was previously developed for geodynamic applications, and handles elastic and visco-elastic rheology, erosion laws, as well as remeshing. We further develop the numerical code to incorporate the volumetric changes due to mineralogic phase transformations through modification of the regional stress-field. Exact density values are derived from petrogenetic grid calculated by software Perple_X. Our application focuses on mountain range evolution. We study the evolution of its deformation at surface as well as at depth, with and without different modelling conditions to evaluate their respective importance: elastic vs. visco-elastic behaviour; erosion; horizontal convergence; hydration level of the mafic lower crust; and consistent application of phase changes. We focus on the metamorphic reactions occurring in the lower crust, as this is where the largest density and hence volumetric effects are expected to occur in the lithosphere. The results after 4 Myr simulation time show that, when enforcing continuity, metamorphic reactions play an important role on the deformation of the orogen: the effects on the evolution of topography are of the same order of magnitude as effects resulting from

  4. Improved Phased Array Imaging of a Model Jet

    NASA Technical Reports Server (NTRS)

    Dougherty, Robert P.; Podboy, Gary G.

    2010-01-01

    An advanced phased array system, OptiNav Array 48, and a new deconvolution algorithm, TIDY, have been used to make octave band images of supersonic and subsonic jet noise produced by the NASA Glenn Small Hot Jet Acoustic Rig (SHJAR). The results are much more detailed than previous jet noise images. Shock cell structures and the production of screech in an underexpanded supersonic jet are observed directly. Some trends are similar to observations using spherical and elliptic mirrors that partially informed the two-source model of jet noise, but the radial distribution of high frequency noise near the nozzle appears to differ from expectations of this model. The beamforming approach has been validated by agreement between the integrated image results and the conventional microphone data.

  5. Localization and phase coherence length in the Lloyd model

    NASA Astrophysics Data System (ADS)

    Rodrigues, D. E.; Pastawski, H. M.; Weisz, J. F.

    1986-12-01

    The coefficient for exponential attenuation of the averaged Green function [limδ-->0~av~e-κR] is calculated for several infinite lattices in one, two, and three dimensions with a diagonal Lorentzian disorder of site energies (Lloyd model). In the limit of extended states, l=κ-1 coincidences with the phase coherence length and with the mean free path associated with ||k> states. In the opposite limit, that of strongly localized states, the inequality κ>=γ is almost satisfied as an equality where γ is the inverse localization length. Our results for κ are the same as those calculated by Johnston and Kunz who associate their results with γ, that is, with the localization length. This leads us to reinterpret their results and to conclude that, when the dimensionality is higher than 2, there is still a strong possibility of a mobility edge in this model.

  6. Interacting agegraphic dark energy models in phase space

    SciTech Connect

    Lemets, O.A.; Yerokhin, D.A.; Zazunov, L.G. E-mail: denyerokhin@gmail.com

    2011-01-01

    Agegraphic dark energy, has been recently proposed, based on the so-called Karolyhazy uncertainty relation, which arises from quantum mechanics together with general relativity. In the first part of the article we study the original agegraphic dark energy model by including the interaction between agegraphic dark energy and pressureless (dark) matter. The phase space analysis was made and the critical points were found, one of which is the attractor corresponding to an accelerated expanding Universe. Recent observations of near supernova show that the acceleration of Universe decreases. This phenomenon is called the transient acceleration. In the second part of Article we consider the 3-component Universe composed of a scalar field, interacting with the dark matter on the agegraphic dark energy background. We show that the transient acceleration appears in frame of such a model. The obtained results agree with the observations.

  7. Block voter model: Phase diagram and critical behavior

    NASA Astrophysics Data System (ADS)

    Sampaio-Filho, C. I. N.; Moreira, F. G. B.

    2011-11-01

    We introduce and study the block voter model with noise on two-dimensional square lattices using Monte Carlo simulations and finite-size scaling techniques. The model is defined by an outflow dynamics where a central set of NPCS spins, here denoted by persuasive cluster spins (PCS), tries to influence the opinion of their neighboring counterparts. We consider the collective behavior of the entire system with varying PCS size. When NPCS>2, the system exhibits an order-disorder phase transition at a critical noise parameter qc which is a monotonically increasing function of the size of the persuasive cluster. We conclude that a larger PCS has more power of persuasion, when compared to a smaller one. It also seems that the resulting critical behavior is Ising-like independent of the range of interaction.

  8. TOPICAL REVIEW: Modelling polycrystalline solidification using phase field theory

    NASA Astrophysics Data System (ADS)

    Gránásy, László; Pusztai, Tamás; Warren, James A.

    2004-10-01

    We review recent advances made in the phase field modelling of polycrystalline solidification. Areas covered include the development of theory from early approaches that allow for only a few crystal orientations, to the latest models relying on a continuous orientation field and a free energy functional that is invariant to the rotation of the laboratory frame. We discuss a variety of phenomena, including homogeneous nucleation and competitive growth of crystalline particles having different crystal orientations, the kinetics of crystallization, grain boundary dynamics, and the formation of complex polycrystalline growth morphologies including disordered ('dizzy') dendrites, spherulites, fractal-like polycrystalline aggregates, etc. Finally, we extend the approach by incorporating walls, and explore phenomena such as heterogeneous nucleation, particle-front interaction, and solidification in confined geometries (in channels or porous media).

  9. DAMA/LIBRA-phase1 model independent results

    NASA Astrophysics Data System (ADS)

    Bernabei, R.; Belli, P.; D'Angelo, S.; di Marco, A.; Montecchia, F.; D'Angelo, A.; Incicchitti, A.; Prosperi, D.; Cappella, F.; Caracciolo, V.; Cerulli, R.; Dai, C. J.; He, H. L.; Kuang, H. H.; Ma, X. H.; Sheng, X. D.; Wang, R. G.; Ye, Z. P.

    2016-10-01

    Experimental observations and theoretical arguments at Galaxy and larger scales have suggested that a large fraction of the Universe is composed by Dark Matter (DM) particles. This has motivated the DAMA experimental efforts to investigate the presence of such particles in the galactic halo by exploiting a model independent signature with highly radiopure setups deep underground. In this paper, a review of the results obtained with the total exposure of 1.04 ton × yr collected by DAMA/LIBRA-phase1 deep underground at the Gran Sasso National Laboratory (LNGS) of the INFN during seven annual cycles is given. The DAMA/LIBRA-phase1 data give evidence for the presence of DM particles in the galactic halo, on the basis of the exploited model independent DM annual modulation signature by using highly radiopure NaI(Tl) target, at 7.5σ C.L. Including also the data of the first generation DAMA/NaI experiment (cumulative exposure 1.33 ton × yr, corresponding to 14 annual cycles), the C.L. is 9.3σ and the modulation amplitude of the single-hit scintillation events in the (2-6) keV energy interval is: (0.0112 ± 0.0012) cpd/kg/keV; the measured phase is (144 ± 7) days and the measured period is (0.998 ± 0.002) yr, values well in agreement with those expected for DM particles. No systematic or side reaction able to mimic the exploited DM signature has been found or suggested by anyone over more than a decade.

  10. A turbulent two-phase flow model for nebula flows

    NASA Technical Reports Server (NTRS)

    Champney, Joelle M.; Cuzzi, Jeffrey N.

    1990-01-01

    A new and very efficient turbulent two-phase flow numericaly model is described to analyze the environment of a protoplanetary nebula at a stage prior to the formation of planets. Focus is on settling processes of dust particles in flattened gaseous nebulae. The model employs a perturbation technique to improve the accuracy of the numerical simulations of such flows where small variations of physical quantities occur over large distance ranges. The particles are allowed to be diffused by gas turbulence in addition to settling under gravity. Their diffusion coefficients is related to the gas turbulent viscosity by the non-dimensional Schmidt number. The gas turbulent viscosity is determined by the means of the eddy viscosity hypothesis that assumes the Reynolds stress tensor proportional to the mean strain rate tensor. Zero- and two-equation turbulence models are employed. Modeling assumptions are detailed and discussed. The numerical model is shown to reproduce an existing analytical solution for the settling process of particles in an inviscid nebula. Results of nebula flows are presented taking into account turbulence effects of nebula flows. Diffusion processes are found to control the settling of particles.

  11. Phase transitions in Ising models on directed networks

    NASA Astrophysics Data System (ADS)

    Lipowski, Adam; Ferreira, António Luis; Lipowska, Dorota; Gontarek, Krzysztof

    2015-11-01

    We examine Ising models with heat-bath dynamics on directed networks. Our simulations show that Ising models on directed triangular and simple cubic lattices undergo a phase transition that most likely belongs to the Ising universality class. On the directed square lattice the model remains paramagnetic at any positive temperature as already reported in some previous studies. We also examine random directed graphs and show that contrary to undirected ones, percolation of directed bonds does not guarantee ferromagnetic ordering. Only above a certain threshold can a random directed graph support finite-temperature ferromagnetic ordering. Such behavior is found also for out-homogeneous random graphs, but in this case the analysis of magnetic and percolative properties can be done exactly. Directed random graphs also differ from undirected ones with respect to zero-temperature freezing. Only at low connectivity do they remain trapped in a disordered configuration. Above a certain threshold, however, the zero-temperature dynamics quickly drives the model toward a broken symmetry (magnetized) state. Only above this threshold, which is almost twice as large as the percolation threshold, do we expect the Ising model to have a positive critical temperature. With a very good accuracy, the behavior on directed random graphs is reproduced within a certain approximate scheme.

  12. Quad-phased data mining modeling for dementia diagnosis.

    PubMed

    Bang, Sunjoo; Son, Sangjoon; Roh, Hyunwoong; Lee, Jihye; Bae, Sungyun; Lee, Kyungwon; Hong, Changhyung; Shin, Hyunjung

    2017-05-18

    The number of people with dementia is increasing along with people's ageing trend worldwide. Therefore, there are various researches to improve a dementia diagnosis process in the field of computer-aided diagnosis (CAD) technology. The most significant issue is that the evaluation processes by physician which is based on medical information for patients and questionnaire from their guardians are time consuming, subjective and prone to error. This problem can be solved by an overall data mining modeling, which subsidizes an intuitive decision of clinicians. Therefore, in this paper we propose a quad-phased data mining modeling consisting of 4 modules. In Proposer Module, significant diagnostic criteria are selected that are effective for diagnostics. Then in Predictor Module, a model is constructed to predict and diagnose dementia based on a machine learning algorism. To help clinical physicians understand results of the predictive model better, in Descriptor Module, we interpret causes of diagnostics by profiling patient groups. Lastly, in Visualization Module, we provide visualization to effectively explore characteristics of patient groups. The proposed model is applied for CREDOS study which contains clinical data collected from 37 university-affiliated hospitals in republic of Korea from year 2005 to 2013. This research is an intelligent system enabling intuitive collaboration between CAD system and physicians. And also, improved evaluation process is able to effectively reduce time and cost consuming for clinicians and patients.

  13. Phase transitions in Ising models on directed networks.

    PubMed

    Lipowski, Adam; Ferreira, António Luis; Lipowska, Dorota; Gontarek, Krzysztof

    2015-11-01

    We examine Ising models with heat-bath dynamics on directed networks. Our simulations show that Ising models on directed triangular and simple cubic lattices undergo a phase transition that most likely belongs to the Ising universality class. On the directed square lattice the model remains paramagnetic at any positive temperature as already reported in some previous studies. We also examine random directed graphs and show that contrary to undirected ones, percolation of directed bonds does not guarantee ferromagnetic ordering. Only above a certain threshold can a random directed graph support finite-temperature ferromagnetic ordering. Such behavior is found also for out-homogeneous random graphs, but in this case the analysis of magnetic and percolative properties can be done exactly. Directed random graphs also differ from undirected ones with respect to zero-temperature freezing. Only at low connectivity do they remain trapped in a disordered configuration. Above a certain threshold, however, the zero-temperature dynamics quickly drives the model toward a broken symmetry (magnetized) state. Only above this threshold, which is almost twice as large as the percolation threshold, do we expect the Ising model to have a positive critical temperature. With a very good accuracy, the behavior on directed random graphs is reproduced within a certain approximate scheme.

  14. Phase space and phase transitions in the Penner matrix model with negative coupling constant

    NASA Astrophysics Data System (ADS)

    Álvarez, Gabriel; Martínez Alonso, Luis; Medina, Elena

    2017-03-01

    The partition function of the Penner matrix model for both positive and negative values of the coupling constant can be explicitly written in terms of the Barnes G function. In this paper we show that for negative values of the coupling constant this partition function can also be represented as the product of an holomorphic matrix integral by a nontrivial oscillatory function of n. We show that the planar limit of the free energy with ’t Hooft sequences does not exist. Therefore we use a certain modification that uses Kuijlaars–McLaughlin sequences instead of ’t Hooft sequences and leads to a well-defined planar free energy and to an associated two-dimensional phase space. We describe the different configurations of complex saddle points of the holomorphic matrix integral both to the left and to the right of the critical point, and interpret the phase transitions in terms of processes of gap closing, eigenvalue tunneling, and Bose condensation.

  15. Phase Diagram of the ABC Model on an Interval

    NASA Astrophysics Data System (ADS)

    Ayyer, A.; Carlen, E. A.; Lebowitz, J. L.; Mohanty, P. K.; Mukamel, D.; Speer, E. R.

    2009-12-01

    The three species asymmetric ABC model was initially defined on a ring by Evans, Kafri, Koduvely, and Mukamel, and the weakly asymmetric version was later studied by Clincy, Derrida, and Evans. Here the latter model is studied on a one-dimensional lattice of N sites with closed (zero flux) boundaries. In this geometry the local particle conserving dynamics satisfies detailed balance with respect to a canonical Gibbs measure with long range asymmetric pair interactions. This generalizes results for the ring case, where detailed balance holds, and in fact the steady state measure is known, only for the case of equal densities of the different species: in the latter case the stationary states of the system on a ring and on an interval are the same. We prove that in the limit N→∞ the scaled density profiles are given by (pieces of) the periodic trajectory of a particle moving in a quartic confining potential. We further prove uniqueness of the profiles, i.e., the existence of a single phase, in all regions of the parameter space (of average densities and temperature) except at low temperature with all densities equal; in this case a continuum of phases, differing by translation, coexist. The results for the equal density case apply also to the system on the ring, and there extend results of Clincy et al.

  16. A Parallel Computational Model for Multichannel Phase Unwrapping Problem

    NASA Astrophysics Data System (ADS)

    Imperatore, Pasquale; Pepe, Antonio; Lanari, Riccardo

    2015-05-01

    In this paper, a parallel model for the solution of the computationally intensive multichannel phase unwrapping (MCh-PhU) problem is proposed. Firstly, the Extended Minimum Cost Flow (EMCF) algorithm for solving MCh-PhU problem is revised within the rigorous mathematical framework of the discrete calculus ; thus permitting to capture its topological structure in terms of meaningful discrete differential operators. Secondly, emphasis is placed on those methodological and practical aspects, which lead to a parallel reformulation of the EMCF algorithm. Thus, a novel dual-level parallel computational model, in which the parallelism is hierarchically implemented at two different (i.e., process and thread) levels, is presented. The validity of our approach has been demonstrated through a series of experiments that have revealed a significant speedup. Therefore, the attained high-performance prototype is suitable for the solution of large-scale phase unwrapping problems in reasonable time frames, with a significant impact on the systematic exploitation of the existing, and rapidly growing, large archives of SAR data.

  17. Temperature-based model for condensed-phase explosive detonation

    NASA Astrophysics Data System (ADS)

    Desbiens, Nicolas; Matignon, Christophe; Sorin, Remy; Dubois, Vincent

    2013-06-01

    Simple reactive flow models for condensed explosives have four requirements: two equations of state (EOS), one for the unreacted condensed-phase explosive, and one for its detonation products, a reaction rate law that converts the explosive in products and a mixture rule to compute the biphasic partially reacted states. Generally, the chemical reaction rates are governed by local temperature. Nonetheless, temperature fields are scarcely known, especially in detonating condensed-phase explosives. Hence this quantity is not provided by the usual unreacted explosive EOS with the required accuracy. As a consequence, for shock initiation and detonation phenomena, rate laws are based on easily measurable properties such as pressure, compression or particle velocity. In this work, we build an EOS for a TATB-based explosive that provides a better estimate of the shocked explosive temperature. This EOS is derived from ab initio simulation results of monocristalline TATB. Then the well-known pressure-based WSD reaction rate law is rewritten to be temperature-dependent. This model is expected to give interesting results as regards shock desensitization and initial conditions variations while remaining very accurate for detonation propagation. Preliminary results will be shown.

  18. Nahoon: Time-dependent gas-phase chemical model

    NASA Astrophysics Data System (ADS)

    Wakelam, V.

    2014-09-01

    Nahoon is a gas-phase chemical model that computes the chemical evolution in a 1D temperature and density structure. It uses chemical networks downloaded from the KInetic Database for Astrochemistry (KIDA) but the model can be adapted to any network. The program is written in Fortran 90 and uses the DLSODES (double precision) solver from the ODEPACK package to solve the coupled stiff differential equations. The solver computes the chemical evolution of gas-phase species at a fixed temperature and density and can be used in one dimension (1D) if a grid of temperature, density, and visual extinction is provided. Grains, both neutral and negatively charged, and electrons are considered as chemical species and their concentrations are computed at the same time as those of the other species. Nahoon contains a test to check the temperature range of the validity of the rate coefficients and avoid extrapolations outside this range. A test is also included to check for duplication of chemical reactions, defined over complementary ranges of temperature.

  19. SINGLE PHASE ANALYTICAL MODELS FOR TERRY TURBINE NOZZLE

    SciTech Connect

    Zhao, Haihua; Zhang, Hongbin; Zou, Ling; O'Brien, James

    2016-11-01

    benchmarked with CFD simulations. The analytical models generally agree well with the experimental data and CFD simulations. The analytical models are suitable for implementation into a reactor system analysis code or severe accident code as part of mechanistic and dynamical models to understand the RCIC behaviors. The cases with two-phase flow at the turbine inlet will be pursued in future work.

  20. A phase-field model coupled with lattice kinetics solver for modeling crystal growth in furnaces

    SciTech Connect

    Lin, Guang; Bao, Jie; Xu, Zhijie; Tartakovsky, Alexandre M.; Henager, Charles H.

    2014-02-02

    In this study, we present a new numerical model for crystal growth in a vertical solidification system. This model takes into account the buoyancy induced convective flow and its effect on the crystal growth process. The evolution of the crystal growth interface is simulated using the phase-field method. Two novel phase-field models are developed to model the crystal growth interface in vertical gradient furnaces with two temperature profile setups: 1) fixed wall temperature profile setup and 2) time-dependent temperature profile setup. A semi-implicit lattice kinetics solver based on the Boltzmann equation is employed to model the unsteady incompressible flow. This model is used to investigate the effect of furnace operational conditions on crystal growth interface profiles and growth velocities. For a simple case of macroscopic radial growth, the phase-field model is validated against an analytical solution. Crystal growth in vertical gradient furnaces with two temperature profile setups have been also investigated using the developed model. The numerical simulations reveal that for a certain set of temperature boundary conditions, the heat transport in the melt near the phase interface is diffusion dominant and advection is suppressed.

  1. On the correct modeling of semiconductor optical amplifier RIN and phase noise for optical phase shift keyed communication systems.

    PubMed

    Janer, Carlos L; Connelly, Michael J

    2010-12-20

    Phase modulation schemes are attracting much interest for use in ultra-fast optical communication systems because they are much less affected by fiber nonlinearities than conventional modulation formats. Semiconductor optical amplifiers (SOAs) can be used to amplify and process phase modulated signals. However, existing SOA nonlinear phase noise (NLPN) models are simplistic and, sometimes, inaccurate. It is, therefore, important to correctly model their behavior since NLPN is the main drawback in these applications. In this paper we show that a more accurate model can be used leading to simple nonlinear noise expressions at the SOA output of differential phase shift keying systems. To demonstrate the utility of this model, we have used it to calculate the optical signal to noise ratio penalties introduced by a power booster SOA and the first inline amplifier of a 40 Gb/s NRZ-DQPSK single channel link. The model parameters have been estimated from measurements taken of a commercial SOA.

  2. Characterisation of stationary phases in subcritical fluid chromatography with the solvation parameter model. III. Polar stationary phases.

    PubMed

    West, C; Lesellier, E

    2006-03-31

    In this third paper, varied types of polar stationary phases, namely silica gel (SI), cyano (CN)- and amino-propyl (NH2)-bonded silica, propanediol-bonded silica (DIOL), poly(ethylene glycol) (PEG) and poly(vinyl alcohol) (PVA), were investigated in subcritical fluid mobile phase. This study was performed to provide a greater knowledge of the properties of these phases in SFC, and to allow a more rapid and efficient choice of polar stationary phase in regard of the chemical nature of the solutes to be separated. The effect of the nature of the stationary phase on interactions between solute and stationary phases and between solute and carbon dioxide-modifier mobile phases was studied by the use of a linear solvation energy relationship (LSER), the solvation parameter model. The retention behaviour observed with sub/supercritical fluid with carbon dioxide-methanol is close to the one reported in normal-phase liquid chromatography with hexane. The hydrogen bond acidity and basicity, and the polarity/polarizability favour the solute retention when the molar volume of the solute reduces it. As with non-polar phases, the absence of water in the subcritical fluid allows the solute/stationary phase interactions to play a greater part in the retention behaviour. As expected, the DIOL phase and the bare silica display a similar behaviour towards acidic and basic solutes, when interactions with basic compounds are lower with the NH2 phase. On the CN phase, all interactions (hydrogen bonding, dipole-dipole and charge transfer) have a nearly equivalent weight on the retention. The polymeric phases, PEG and PVA, provide the most accurate models, possibly due to their better surface homogeneity.

  3. Partitioning of Nanoparticles into Organic Phases and Model Cells

    SciTech Connect

    Posner, J.D.; Westerhoff, P.; Hou, W-C.

    2011-08-25

    There is a recognized need to understand and predict the fate, transport and bioavailability of engineered nanoparticles (ENPs) in aquatic and soil ecosystems. Recent research focuses on either collection of empirical data (e.g., removal of a specific NP through water or soil matrices under variable experimental conditions) or precise NP characterization (e.g. size, degree of aggregation, morphology, zeta potential, purity, surface chemistry, and stability). However, it is almost impossible to transition from these precise measurements to models suitable to assess the NP behavior in the environment with complex and heterogeneous matrices. For decades, the USEPA has developed and applies basic partitioning parameters (e.g., octanol-water partition coefficients) and models (e.g., EPI Suite, ECOSAR) to predict the environmental fate, bioavailability, and toxicity of organic pollutants (e.g., pesticides, hydrocarbons, etc.). In this project we have investigated the hypothesis that NP partition coefficients between water and organic phases (octanol or lipid bilayer) is highly dependent on their physiochemical properties, aggregation, and presence of natural constituents in aquatic environments (salts, natural organic matter), which may impact their partitioning into biological matrices (bioaccumulation) and human exposure (bioavailability) as well as the eventual usage in modeling the fate and bioavailability of ENPs. In this report, we use the terminology "partitioning" to operationally define the fraction of ENPs distributed among different phases. The mechanisms leading to this partitioning probably involve both chemical force interactions (hydrophobic association, hydrogen bonding, ligand exchange, etc.) and physical forces that bring the ENPs in close contact with the phase interfaces (diffusion, electrostatic interactions, mixing turbulence, etc.). Our work focuses on partitioning, but also provides insight into the relative behavior of ENPs as either "more like

  4. Disorder-induced phase transition in an opinion dynamics model: Results in two and three dimensions

    NASA Astrophysics Data System (ADS)

    Mukherjee, Sudip; Chatterjee, Arnab

    2016-12-01

    We study a model of continuous opinion dynamics with both positive and negative mutual interactions. The model shows a continuous phase transition between a phase with consensus (order) and a phase having no consensus (disorder). The mean field version of the model was already studied. Using extensive numerical simulations, we study the same model in two and three dimensions. The critical points of the phase transitions for various cases and the associated critical exponents have been estimated. The universality class of the phase transitions in the model is found to be same as Ising model in the respective dimensions.

  5. Modeling the radiation of ultrasonic phased-array transducers with Gaussian beams.

    PubMed

    Huang, Ruiju; Schmerr, Lester W; Sedov, Alexander

    2008-12-01

    A new transducer beam model, called a multi-Gaussian array beam model, is developed to simulate the wave fields radiated by ultrasonic phased-array transducers. This new model overcomes the restrictions on using ordinary multi-Gaussian beam models developed for large single-element transducers in phased-array applications. It is demonstrated that this new beam model can effectively model the steered and focused beams of a linear phased-array transducer.

  6. Global phase diagram of a doped Kitaev-Heisenberg model

    SciTech Connect

    Okamoto, Satoshi

    2013-01-01

    The global phase diagram of a doped Kitaev-Heisenberg model is studied using an $SU(2)$ slave-boson mean-field method. Near the Kitaev limit, $p$-wave superconducting states which break the time-reversal symmetry are stabilized as reported by You {\\it et al.} [Phys. Rev. B {\\bf 86}, 085145 (2012)] irrespective of the sign of the Kitaev interaction. By further doping, a $d$-wave superconducting state appears when the Kitaev interaction is antiferromagnetic, while another $p$-wave superconducting state appears when the Kitaev interaction is ferromagnetic. This $p$-wave superconducting state does not break the time-reversal symmetry as reported by Hyart {\\it et al.} [Phys. Rev. B {\\bf 85}, 140510 (2012)], and such a superconducting state also appears when the antiferromagnetic Kitaev interaction and the ferromagnetic Heisenberg interaction compete. This work, thus, demonstrates the clear difference between the antiferromagnetic Kitaev model and the ferromagnetic Kitaev model when carriers are doped while these models are equivalent in the undoped limit, and how novel superconducting states emerge when the Kitaev interaction and the Heisenberg interaction compete.

  7. Phase transition in the Takayasu model with desorption

    NASA Astrophysics Data System (ADS)

    Majumdar, Satya N.; Krishnamurthy, Supriya; Barma, Mustansir

    2000-06-01

    We study a lattice model where particles carrying different masses diffuse and coalesce upon contact, and also unit masses adsorb to a site with rate q or desorb from a site with nonzero mass with rate p. In the limit p=0 (without desorption), our model reduces to the well studied Takayasu model where the steady-state single site mass distribution has a power-law tail P(m)~m-τ for large mass. We show that varying the desorption rate p induces a nonequilibrium phase transition in all dimensions. For fixed q, there is a critical pc(q) such that if ppc(q), P(m)~exp(-m/m*) for large m. The model is studied analytically within a mean-field theory and numerically in one dimension.

  8. Highly selective and sensitive analysis of dopamine by molecularly imprinted stir bar sorptive extraction technique coupled with complementary molecularly imprinted polymer sensor.

    PubMed

    Prasad, Bhim Bali; Srivastava, Amrita; Tiwari, Mahavir Prasad

    2013-04-15

    This paper reports a combination of molecularly imprinted stir bar sorptive extraction and complementary molecularly imprinted polymer-sensor for the analysis of dopamine as a biomarker of several neurodegenerative diseases occurred at ultra trace level. This exploited iniferter initiated polymerization via "surface grafting-from" approach onto magnetic stir bar (for sorptive extraction) and multiwalled carbon nanotubes-ceramic electrode (for detection). Such hyphenation helped dual pre-concentration of dopamine in aqueous, biological and pharmaceutical samples. This enabled high sensitivity to achieve the stringent limit [limit of detection: 4.9ngL(-1), RSD=2.4%, S/N=3, cerebrospinal fluid] of clinical detection, without any problems of non-specific contributions and cross-reactivity.

  9. Analysis of free-surface flows through energy considerations: Single-phase versus two-phase modeling

    NASA Astrophysics Data System (ADS)

    Marrone, Salvatore; Colagrossi, Andrea; Di Mascio, Andrea; Le Touzé, David

    2016-05-01

    The study of energetic free-surface flows is challenging because of the large range of interface scales involved due to multiple fragmentations and reconnections of the air-water interface with the formation of drops and bubbles. Because of their complexity the investigation of such phenomena through numerical simulation largely increased during recent years. Actually, in the last decades different numerical models have been developed to study these flows, especially in the context of particle methods. In the latter a single-phase approximation is usually adopted to reduce the computational costs and the model complexity. While it is well known that the role of air largely affects the local flow evolution, it is still not clear whether this single-phase approximation is able to predict global flow features like the evolution of the global mechanical energy dissipation. The present work is dedicated to this topic through the study of a selected problem simulated with both single-phase and two-phase models. It is shown that, interestingly, even though flow evolutions are different, energy evolutions can be similar when including or not the presence of air. This is remarkable since, in the problem considered, with the two-phase model about half of the energy is lost in the air phase while in the one-phase model the energy is mainly dissipated by cavity collapses.

  10. Mesoscale Modeling During Mixed-Phase Arctic Cloud Experiment

    SciTech Connect

    Avramov, A.; Harringston, J.Y.; Verlinde, J.

    2005-03-18

    Mixed-phase arctic stratus clouds are the predominant cloud type in the Arctic (Curry et al. 2000) and through various feedback mechanisms exert a strong influence on the Arctic climate. Perhaps one of the most intriguing of their features is that they tend to have liquid tops that precipitate ice. Despite the fact that this situation is colloidally unstable, these cloud systems are quite long lived - from a few days to over a couple of weeks. It has been hypothesized that mixed-phase clouds are maintained through a balance between liquid water condensation resulting from the cloud-top radiative cooling and ice removal by precipitation (Pinto 1998; Harrington et al. 1999). In their modeling study Harrington et al. (1999) found that the maintenance of this balance depends strongly on the ambient concentration of ice forming nucleus (IFN). In a follow-up study, Jiang et al. (2002), using only 30% of IFN concentration predicted by Meyers et al. (1992) IFN parameterization were able to obtain results similar to the observations reported by Pinto (1998). The IFN concentration measurements collected during the Mixed-Phase Arctic Cloud Experiment (M-PACE), conducted in October 2004 over the North Slope of Alaska and the Beaufort Sea (Verlinde et al. 2005), also showed much lower values then those predicted (Prenne, pers. comm.) by currently accepted ice nucleation parameterizations (e.g. Meyers et al. 1992). The goal of this study is to use the extensive IFN data taken during M-PACE to examine what effects low IFN concentrations have on mesoscale cloud structure and coastal dynamics.

  11. Approaches to myosin modelling in a two-phase flow model for cell motility

    NASA Astrophysics Data System (ADS)

    Kimpton, L. S.; Whiteley, J. P.; Waters, S. L.; Oliver, J. M.

    2016-04-01

    A wide range of biological processes rely on the ability of cells to move through their environment. Mathematical models have been developed to improve our understanding of how cells achieve motion. Here we develop models that explicitly track the cell's distribution of myosin within a two-phase flow framework. Myosin is a small motor protein which is important for contracting the cell's actin cytoskeleton and enabling cell motion. The two phases represent the actin network and the cytosol in the cell. We start from a fairly general description of myosin kinetics, advection and diffusion in the two-phase flow framework, then identify a number of sub-limits of the model that may be relevant in practice, two of which we investigate further via linear stability analyses and numerical simulations. We demonstrate that myosin-driven contraction of the actin network destabilizes a stationary steady state leading to cell motion, but that rapid diffusion of myosin and rapid unbinding of myosin from the actin network are stabilizing. We use numerical simulation to investigate travelling-wave solutions relevant to a steadily gliding cell and we consider a reduction of the model in which the cell adheres strongly to the substrate on which it is crawling. This work demonstrates that a number of existing models for the effect of myosin on cell motility can be understood as different sub-limits of our two-phase flow model.

  12. Phase response curves for models of earthquake fault dynamics

    SciTech Connect

    Franović, Igor; Kostić, Srdjan; Perc, Matjaž; Klinshov, Vladimir; Nekorkin, Vladimir; Kurths, Jürgen

    2016-06-15

    We systematically study effects of external perturbations on models describing earthquake fault dynamics. The latter are based on the framework of the Burridge-Knopoff spring-block system, including the cases of a simple mono-block fault, as well as the paradigmatic complex faults made up of two identical or distinct blocks. The blocks exhibit relaxation oscillations, which are representative for the stick-slip behavior typical for earthquake dynamics. Our analysis is carried out by determining the phase response curves of first and second order. For a mono-block fault, we consider the impact of a single and two successive pulse perturbations, further demonstrating how the profile of phase response curves depends on the fault parameters. For a homogeneous two-block fault, our focus is on the scenario where each of the blocks is influenced by a single pulse, whereas for heterogeneous faults, we analyze how the response of the system depends on whether the stimulus is applied to the block having a shorter or a longer oscillation period.

  13. Dynamic Quantum Tomography Model for Phase-Damping Channels

    NASA Astrophysics Data System (ADS)

    Czerwiński, Artur; Jamiołkowski, Andrzej

    In this paper we propose a dynamic quantum tomography model for open quantum systems with evolution given by phase-damping channels. Mathematically, these channels correspond to completely positive trace-preserving maps defined by the Hadamard product of the initial density matrix with a time-dependent matrix which carries the knowledge about the evolution. Physically, there is a strong motivation for considering this kind of evolution because such channels appear naturally in the theory of open quantum systems. The main idea behind a dynamic approach to quantum tomography claims that by performing the same kind of measurement at some time instants one can obtain new data for state reconstruction. Thus, this approach leads to a decrease in the number of distinct observables which are required for quantum tomography; however, the exact benefit for employing the dynamic approach depends strictly on how the quantum system evolves in time. Algebraic analysis of phase-damping channels allows one to determine criteria for quantum tomography of systems in question. General theorems and observations presented in the paper are accompanied by a specific example, which shows step by step how the theory works. The results introduced in this paper can potentially be applied in experiments where there is a tendency to look at quantum tomography from the point of view of economy of measurements, because each distinct kind of measurement requires, in general, preparing a separate setup.

  14. Phase transitions in community detection: A solvable toy model

    NASA Astrophysics Data System (ADS)

    Ver Steeg, Greg; Moore, Cristopher; Galstyan, Aram; Allahverdyan, Armen

    2014-05-01

    Recently, it was shown that there is a phase transition in the community detection problem. This transition was first computed using the cavity method, and has been proved rigorously in the case of q = 2 groups. However, analytic calculations using the cavity method are challenging since they require us to understand probability distributions of messages. We study analogous transitions in the so-called “zero-temperature inference” model, where this distribution is supported only on the most likely messages. Furthermore, whenever several messages are equally likely, we break the tie by choosing among them with equal probability, corresponding to an infinitesimal random external field. While the resulting analysis overestimates the thresholds, it reproduces some of the qualitative features of the system. It predicts a first-order detectability transition whenever q > 2 (as opposed to q > 4 according to the finite-temperature cavity method). It also has a regime analogous to the “hard but detectable” phase, where the community structure can be recovered, but only when the initial messages are sufficiently accurate. Finally, we study a semisupervised setting where we are given the correct labels for a fraction ρ of the nodes. For q > 2, we find a regime where the accuracy jumps discontinuously at a critical value of ρ.

  15. Phase transitions and relaxation dynamics of Ising models exchanging particles

    NASA Astrophysics Data System (ADS)

    Goh, Segun; Fortin, Jean-Yves; Choi, M. Y.

    2017-01-01

    A variety of systems in nature and in society are open and subject to exchanging their constituents with other systems (e.g., environments). For instance, in biological systems, cells collect necessary energy and material by exchange of molecules or ions. Similarly, countries, cities or research institutes evolve as their constituents move in or out. To probe the corresponding particle exchange dynamics in such systems, we consider two Ising models exchanging particles and establish a master equation describing the equilibrium phases as well as the non-equilibrium dynamics of the system. It is found that an additional stable phase emerges as a consequence of the particle exchange process. Furthermore, we formulate the Ginzburg-Landau theory which allows to probe correlation effects. Accordingly, critical slowing down is manifested and the associated dynamic exponent is computed in the linear relaxation regime. In particular, this approach is relevant for investigating the grand canonical description of the system plus environment, with particle exchange and state transitions taken into account explicitly.

  16. Phase response curves for models of earthquake fault dynamics.

    PubMed

    Franović, Igor; Kostić, Srdjan; Perc, Matjaž; Klinshov, Vladimir; Nekorkin, Vladimir; Kurths, Jürgen

    2016-06-01

    We systematically study effects of external perturbations on models describing earthquake fault dynamics. The latter are based on the framework of the Burridge-Knopoff spring-block system, including the cases of a simple mono-block fault, as well as the paradigmatic complex faults made up of two identical or distinct blocks. The blocks exhibit relaxation oscillations, which are representative for the stick-slip behavior typical for earthquake dynamics. Our analysis is carried out by determining the phase response curves of first and second order. For a mono-block fault, we consider the impact of a single and two successive pulse perturbations, further demonstrating how the profile of phase response curves depends on the fault parameters. For a homogeneous two-block fault, our focus is on the scenario where each of the blocks is influenced by a single pulse, whereas for heterogeneous faults, we analyze how the response of the system depends on whether the stimulus is applied to the block having a shorter or a longer oscillation period.

  17. Phase-field theories for mathematical modeling of biological membranes.

    PubMed

    Lázaro, Guillermo R; Pagonabarraga, Ignacio; Hernández-Machado, Aurora

    2015-01-01

    Biological membranes are complex structures whose mechanics are usually described at a mesoscopic level, such as the Helfrich bending theory. In this article, we present the phase-field methods, a useful tool for studying complex membrane problems which can be applied to very different phenomena. We start with an overview of the general theory of elasticity, paying special attention to its derivation from a molecular scale. We then study the particular case of membrane elasticity, explicitly obtaining the Helfrich bending energy. Within the framework of this theory, we derive a phase-field model for biological membranes and explore its physical basis and interpretation in terms of membrane elasticity. We finally explain three examples of applications of these methods to membrane related problems. First, the case of vesicle pearling and tubulation, when lipidic vesicles are exposed to the presence of hydrophobic polymers that anchor to the membrane, inducing a shape instability. Finally, we study the behavior of red blood cells while flowing in narrow microchannels, focusing on the importance of membrane elasticity to the cell flow capabilities. Copyright © 2014 Elsevier Ireland Ltd. All rights reserved.

  18. A Computer Model of a Phase Lock Loop

    NASA Technical Reports Server (NTRS)

    Shelton, Ralph Paul

    1973-01-01

    A computer model is reported of a PLL (phase-lock loop), preceded by a bandpass filter, which is valid when the bandwidth of the bandpass filter is of the same order of magnitude as the natural frequency of the PLL. New results for the PLL natural frequency equal to the bandpass filter bandwidth are presented for a second order PLL operating with carrier plus noise as the input. However, it is shown that extensions to higher order loops, and to the case of a modulated carrier are straightforward. The new results presented give the cycle skipping rate of the PLL as a function of the input carrier to noise ratio when the PLL natural frequency is equal to the bandpass filter bandwidth. Preliminary results showing the variation of the output noise power and cycle skipping rates of the PLL as a function of the loop damping ratio for the PLL natural frequency equal to the bandpass filter bandwidth are also included.

  19. Collective modes in the paramagnetic phase of the Hubbard model

    NASA Astrophysics Data System (ADS)

    Dao, Vu Hung; Frésard, Raymond

    2017-04-01

    The charge dynamical response function of the Hubbard model is investigated on the square lattice in the thermodynamic limit. The obtained charge-excitation spectra consist of a continuum, a gapless collective mode with anisotropic zero-sound velocity, and a correlation-induced high-frequency mode at ω ≈U . The correlation function is calculated from Gaussian fluctuations around the paramagnetic saddle point within the Kotliar and Ruckenstein slave-boson representation. Its dependence on the on-site Coulomb repulsion U and density is studied in detail. An approximate analytical expression of the high-frequency mode, which holds for any lattice with one atom in the unit cell, is derived. Comparison with numerical simulations, perturbation theory, and the polarization potential theory is carried out. We also show that magnetic instabilities tend to vanish for T ≳t /6 , and finite-temperature phase diagrams are established.

  20. Quantum Phase Transition and Universal Dynamics in the Rabi Model.

    PubMed

    Hwang, Myung-Joong; Puebla, Ricardo; Plenio, Martin B

    2015-10-30

    We consider the Rabi Hamiltonian, which exhibits a quantum phase transition (QPT) despite consisting only of a single-mode cavity field and a two-level atom. We prove QPT by deriving an exact solution in the limit where the atomic transition frequency in the unit of the cavity frequency tends to infinity. The effect of a finite transition frequency is studied by analytically calculating finite-frequency scaling exponents as well as performing a numerically exact diagonalization. Going beyond this equilibrium QPT setting, we prove that the dynamics under slow quenches in the vicinity of the critical point is universal; that is, the dynamics is completely characterized by critical exponents. Our analysis demonstrates that the Kibble-Zurek mechanism can precisely predict the universal scaling of residual energy for a model without spatial degrees of freedom. Moreover, we find that the onset of the universal dynamics can be observed even with a finite transition frequency.

  1. Continuum random-phase approximation for relativistic point coupling models

    SciTech Connect

    Daoutidis, J.; Ring, P.

    2009-08-15

    Continuum relativistic random-phase approximation (CRPA) is used to investigate collective excitation phenomena in several spherical nuclei along the periodic table. We start from relativistic mean-field calculations based on a covariant density functional with density-dependent zero-range forces. From the same functional an effective interaction is obtained as the second derivative with respect to the density. This interaction is used in relativistic CRPA calculations for the investigation of isoscalar monopole, isovector dipole, and isoscalar quadrupole resonances of spherical nuclei. In particular we study the low-lying E1 strength in the vicinity of the neutron evaporation threshold. The properties of the resonances, such as centroid energies and strengths distributions are compared with results of discrete RPA calculations for the same model as well as with experimental data.

  2. Improved quark coalescence for a multi-phase transport model

    NASA Astrophysics Data System (ADS)

    He, Yuncun; Lin, Zi-Wei

    2017-07-01

    The string melting version of a multi-phase transport model is often applied to high-energy heavy-ion collisions since the dense matter thus formed is expected to be in parton degrees of freedom. In this work we improve its quark coalescence component, which describes the hadronization of the partonic matter to a hadronic matter. We removed the previous constraint that forced the numbers of mesons, baryons, and antibaryons in an event to be separately conserved through the quark coalescence process. A quark now could form either a meson or a baryon depending on the distance to its coalescence partner(s). We then compare results from the improved model with the experimental data on hadron d N /d y ,pT spectra, and v2 in heavy-ion collisions from √{s NN}=62.4 GeV to 5.02 TeV. We show that, besides being able to describe these observables for low-pTpions and kaons, the improved model also better describes the low-p T baryon observables in general, especially the baryon p T spectra and antibaryon-to-baryon ratios for multistrange baryons.

  3. Nonlinear phase field model for electrodeposition in electrochemical systems

    SciTech Connect

    Liang, Linyun; Chen, Long-Qing

    2014-12-29

    A nonlinear phase-field model has been developed for describing the electrodeposition process in electrochemical systems that are highly out of equilibrium. Main thermodynamic driving forces for the electrode-electrolyte interface (EEI) evolution are limited to local variations of overpotential and ion concentration. Application of the model to Li-ion batteries describes the electrode interface motion and morphology change caused by charge mass transfer in the electrolyte, an electrochemical reaction at the EEI and cation deposition on the electrode surface during the charging operation. The Li electrodeposition rate follows the classical Butler-Volmer kinetics with exponentially and linearly depending on local overpotential and cation concentration at the electrode surface, respectively. Simulation results show that the Li deposit forms a fiber-like shape and grows parallel to the electric field direction. The longer and thicker deposits are observed both for higher current density and larger rate constant where the surface reaction rate is expected to be high. The proposed diffuse interface model well captures the metal electrodeposition phenomena in plenty of non-equilibrium electrochemical systems.

  4. Determination of short chain chlorinated paraffins in water by stir bar sorptive extraction-thermal desorption-gas chromatography-triple quadrupole tandem mass spectrometry.

    PubMed

    Tölgyessy, P; Nagyová, S; Sládkovičová, M

    2017-03-08

    A simple, robust, sensitive and environment friendly method for the determination of short chain chlorinated paraffins (SCCPs) in water using stir bar sorptive extraction (SBSE) coupled to thermal desorption-gas chromatography-triple quadrupole tandem mass spectrometry (TD-GC-QqQ-MS/MS) was developed. SBSE was performed using 100mL of water sample, 20mL of methanol as a modifier, and a commercial sorptive stir bar (with 10mm×0.5mm PDMS layer) during extraction period of 16h. After extraction, the sorptive stir bar was thermally desorbed and online analysed by GC-MS/MS. Method performance was evaluated for MilliQ and surface water spiked samples. For both types of matrices, a linear dynamic range of 0.5-3.0μgL(-1) with correlation coefficients >0.999 and relative standard deviations (RSDs) of the relative response factors (RRFs) <12% was established. The limits of quantification (LOQs) of 0.06 and 0.08μgL(-1), and the precision (repeatability) of 6.4 and 7.7% (RSDs) were achieved for MilliQ and surface water, respectively. The method also showed good robustness, recovery and accuracy. The obtained performance characteristics indicate that the method is suitable for screening and monitoring and compliance checking with environmental quality standards (EQS, set by the EU) for SCCPs in surface waters.

  5. Phase field modeling of the defect evolution and failure

    NASA Astrophysics Data System (ADS)

    Xie, Yuesong

    The plastic recovery processes in ultrafine and nano grained metals and the yield criteria and failure mechanisms in polymer matrix composite are the two major topics in this work. In the first part of the work, a phase field dislocation dynamics (PFDD) approach is introduced, which tracks the evolution of the dislocations in ultrafine and nano grained metals and takes into account the elastic interaction between dislocations, obstacles and the applied resolved shear stress on a single slip plane. Two phenomena, the reverse plastic strain during cyclic loading and plastic strain recovery upon unloading, are studied. One major finding of our simulations is that these two plastic recovery processes are related to the formation of dislocation structures during loading, and additional grain size inhomogeneity will increase the amount of plastic strain recovered. In the second part of the work, a phase field damage model (PFDM) is presented to study the onset of yielding and crack propagation in polymer matrix composite. The effect of two damage parameters, the fracture toughness Gc and crack length scale parameter l0, are first investigated. The former is shown to determine the energy needed during crack propagation and the latter is observed to control the crack nucleation process. Moreover, two asymmetric damage models are compared regarding their yield surfaces and it is found that the model of Miehe et al. leads to a linear pressure modified von Mises relation. Next, the PFDM reveals that the yield criterion in amorphous polymers should be described in terms of local stress and strains fields and cannot be extended directly from applied stress field values. Furthermore, it is demonstrated that the same damage model can be used to study the failure under shear yielding and crazing conditions. And if local defects in the samples such as voids are included explicitly in the simulations, the PFDM is able to explain the breakdown of the pressure modified von Mises

  6. Thermodynamic Model Formulations for Inhomogeneous Solids with Application to Non-isothermal Phase Field Modelling

    NASA Astrophysics Data System (ADS)

    Gladkov, Svyatoslav; Kochmann, Julian; Reese, Stefanie; Hütter, Markus; Svendsen, Bob

    2016-04-01

    The purpose of the current work is the comparison of thermodynamic model formulations for chemically and structurally inhomogeneous solids at finite deformation based on "standard" non-equilibrium thermodynamics [SNET: e. g. S. de Groot and P. Mazur, Non-equilibrium Thermodynamics, North Holland, 1962] and the general equation for non-equilibrium reversible-irreversible coupling (GENERIC) [H. C. Öttinger, Beyond Equilibrium Thermodynamics, Wiley Interscience, 2005]. In the process, non-isothermal generalizations of standard isothermal conservative [e. g. J. W. Cahn and J. E. Hilliard, Free energy of a non-uniform system. I. Interfacial energy. J. Chem. Phys. 28 (1958), 258-267] and non-conservative [e. g. S. M. Allen and J. W. Cahn, A macroscopic theory for antiphase boundary motion and its application to antiphase domain coarsening. Acta Metall. 27 (1979), 1085-1095; A. G. Khachaturyan, Theory of Structural Transformations in Solids, Wiley, New York, 1983] diffuse interface or "phase-field" models [e. g. P. C. Hohenberg and B. I. Halperin, Theory of dynamic critical phenomena, Rev. Modern Phys. 49 (1977), 435-479; N. Provatas and K. Elder, Phase Field Methods in Material Science and Engineering, Wiley-VCH, 2010.] for solids are obtained. The current treatment is consistent with, and includes, previous works [e. g. O. Penrose and P. C. Fife, Thermodynamically consistent models of phase-field type for the kinetics of phase transitions, Phys. D 43 (1990), 44-62; O. Penrose and P. C. Fife, On the relation between the standard phase-field model and a "thermodynamically consistent" phase-field model. Phys. D 69 (1993), 107-113] on non-isothermal systems as a special case. In the context of no-flux boundary conditions, the SNET- and GENERIC-based approaches are shown to be completely consistent with each other and result in equivalent temperature evolution relations.

  7. Is the Langevin phase equation an efficient model for oscillating neurons?

    NASA Astrophysics Data System (ADS)

    Ota, Keisuke; Tsunoda, Takamasa; Omori, Toshiaki; Watanabe, Shigeo; Miyakawa, Hiroyoshi; Okada, Masato; Aonishi, Toru

    2009-12-01

    The Langevin phase model is an important canonical model for capturing coherent oscillations of neural populations. However, little attention has been given to verifying its applicability. In this paper, we demonstrate that the Langevin phase equation is an efficient model for neural oscillators by using the machine learning method in two steps: (a) Learning of the Langevin phase model. We estimated the parameters of the Langevin phase equation, i.e., a phase response curve and the intensity of white noise from physiological data measured in the hippocampal CA1 pyramidal neurons. (b) Test of the estimated model. We verified whether a Fokker-Planck equation derived from the Langevin phase equation with the estimated parameters could capture the stochastic oscillatory behavior of the same neurons disturbed by periodic perturbations. The estimated model could predict the neural behavior, so we can say that the Langevin phase equation is an efficient model for oscillating neurons.

  8. On the derivation and tuning of phase oscillator models for lamprey central pattern generators.

    PubMed

    Várkonyi, Péter L; Kiemel, Tim; Hoffman, Kathleen; Cohen, Avis H; Holmes, Philip

    2008-10-01

    Using phase response curves and averaging theory, we derive phase oscillator models for the lamprey central pattern generator from two biophysically-based segmental models. The first one relies on network dynamics within a segment to produce the rhythm, while the second contains bursting cells. We study intersegmental coordination and show that the former class of models shows more robust behavior over the animal's range of swimming frequencies. The network-based model can also easily produce approximately constant phase lags along the spinal cord, as observed experimentally. Precise control of phase lags in the network-based model is obtained by varying the relative strengths of its six different connection types with distance in a phase model with separate coupling functions for each connection type. The phase model also describes the effect of randomized connections, accurately predicting how quickly random network-based models approach the determinisitic model as the number of connections increases.

  9. Retention models for ionizable compounds in reversed-phase liquid chromatography: effect of variation of mobile phase composition and temperature.

    PubMed

    Rosés, Martí; Subirats, Xavier; Bosch, Elisabeth

    2009-03-06

    General models in reversed-phase liquid chromatography that have been extended to relate retention of ionizable compounds to mobile phase composition, pH and/or temperature are reviewed. In particular, the fundamentals and applications of the solvation parameter model, the polarity parameter model and several classical models based on empirical equations are presented and compared. A main parameter in all these models is the degree of ionization of the acid-base compound, which depends on both the pH of the mobile phase and the acid-base constant of the compound. Thus, on one hand, the different procedures for pH measurement in the mobile phase and their influence on the performance of the models are outlined. On the other hand, equations that relate the variation of the pH of the buffer and the pK(a) of the compound with the mobile phase composition and/or temperature are reviewed and their applicability to the retention models critically discussed.

  10. The Cirrus Parcel Model Comparison Project. Phase 1

    NASA Technical Reports Server (NTRS)

    Lin, Ruei-Fong; Starr, D.; DeMott, P.; Cotten, R.; Jensen, E.; Sassen, K.

    2000-01-01

    The cirrus Parcel Model Comparison Project involves the systematic comparison of current models of ice crystal nucleation and growth for specified, typical, cirrus cloud environments. In Phase 1 of the project reported here, simulated cirrus cloud microphysical properties are compared for situations of "warm" (-40 C) and "cold" (-60 C) cirrus subject to updrafts of 4, 20 and 100 centimeters per second, respectively. Five models are participating in the project. These models employ explicit microphysical schemes wherein the size distribution of each class of particles (aerosols and ice crystals) is resolved into bins. Simulations are made including both homogeneous and heterogeneous ice nucleation mechanisms. A single initial aerosol population of sulfuric acid particles is prescribed for all simulations. To isolate the treatment of the homogeneous freezing (of haze drops) nucleation process, the heterogeneous nucleation mechanism is disabled for a second parallel set of simulations. Qualitative agreement is found amongst the models for the homogeneous-nucleation-only simulations, e.g., the number density of nucleated ice crystals increases with the strength of the prescribed updraft. However, non-negligible quantitative differences are found. Systematic bias exists between results of a model based on a modified classical theory approach and models using an effective freezing temperature approach to the treatment of nucleation. Each approach is constrained by critical freezing data from laboratory studies. This information is necessary, but not sufficient, to construct consistent formulae for the two approaches. Large haze particles may deviate considerably from equilibrium size in moderate to strong updrafts (20-100 centimeters per second) at -60 C when the commonly invoked equilibrium assumption is lifted. The resulting difference in particle-size-dependent solution concentration of haze particles may significantly affect the ice nucleation rate during the initial

  11. Phase Field Modeling of Microstructure Banding in Steels

    NASA Astrophysics Data System (ADS)

    Maalekian, Mehran; Azizi-Alizamini, Hamid; Militzer, Matthias

    2016-01-01

    A phase field model (PFM) is applied to simulate the effects of microsegregation, cooling rate, and austenite grain size on banding in a C-Mn steel. The PFM simulations are compared with experimental observations of continuous cooling transformation tests in the investigated steel. Using electron probe microanalysis, the microsegregation characteristics of Mn were determined and introduced into the model. Ferrite nucleation is assumed to occur at austenite grain boundaries, and ferrite growth is simulated as mixed-mode reaction for para-equilibrium conditions. The driving pressure for the austenite to ferrite transformation depends on Mn concentration and thus varies between the alternating microsegregation layers. In agreement with experimental observations, the simulation results demonstrate that by increasing the cooling rate and/or austenite grain size, banding tends to disappear as the transformation shifts to lower temperatures such that ferrite also forms readily in the layers with higher Mn levels. Further, a parametric study is conducted by changing thickness and Mn content of the bands. In accordance with experimental observations, it is shown that for sufficiently large band thickness, band splitting takes place where ferrite grains form close to the center of the Mn-rich band. Changing the degree of Mn segregation indicates that a segregation level of 0.2 wt pct is necessary in the present case to achieve banded microstructures.

  12. The impact of consumer phase models in microbial risk analysis.

    PubMed

    Nauta, Maarten; Christensen, Bjarke

    2011-02-01

    In quantitative microbiological risk assessment (QMRA), the consumer phase model (CPM) describes the part of the food chain between purchase of the food product at retail and exposure. Construction of a CPM is complicated by the large variation in consumer food handling practices and a limited availability of data. Therefore, several subjective (simplifying) assumptions have to be made when a CPM is constructed, but with a single CPM their impact on the QMRA results is unclear. We therefore compared the performance of eight published CPMs for Campylobacter in broiler meat in an example of a QMRA, where all the CPMs were analyzed using one single input distribution of concentrations at retail, and the same dose-response relationship. It was found that, between CPMs, there may be a considerable difference in the estimated probability of illness per serving. However, the estimated relative risk reductions are less different for scenarios modeling the implementation of control measures. For control measures affecting the Campylobacter prevalence, the relative risk is proportional irrespective of the CPM used. However, for control measures affecting the concentration the CPMs show some difference in the estimated relative risk. This difference is largest for scenarios where the aim is to remove the highly contaminated portion from human exposure. Given these results, we conclude that for many purposes it is not necessary to develop a new detailed CPM for each new QMRA. However, more observational data on consumer food handling practices and their impact on microbial transfer and survival are needed to generalize this conclusion.

  13. Phase diagram of a model of nanoparticles in electrolyte solutions.

    PubMed

    Li, Xiaofei; Lettieri, S; Wentzel, N; Gunton, J D

    2008-10-28

    We obtain accurate fluid-fluid coexistence curves for a recent simple model of interacting nanoparticles that includes the effects of ion-dispersion forces. It has been proposed that these ion-dispersion forces provide at least a partial explanation for the Hofmeister effect [M. Bostrom et al. Phys. Rev. Lett. 87, 168103 (2001)]. We study a model of aluminum oxide nanoparticle [Deniz et al., Colloids Surf. A 319, 98 (2008)] for three different electrolyte solutions with added salt type being sodium chloride, sodium iodide, and a nonpolarizable salt. We observe that the fluid-fluid coexistence curves depend substantially on the identity of added salt; this provides an efficient way of tuning the phase behavior of nanoparticles. The methods we employ include finite-size scaling (FSS), multicanonical histogram reweighting, and Gibbs ensemble methods. We show that, as expected, all three cases belong to the Ising universality class. The scaling fields and critical point parameters are obtained in the thermodynamic limit of infinite system size by extrapolation of our FSS results.

  14. Coupling of multi-walled carbon nanotubes/polydimethylsiloxane coated stir bar sorptive extraction with pulse glow discharge-ion mobility spectrometry for analysis of triazine herbicides in water and soil samples.

    PubMed

    Zou, Nan; Yuan, Chunhao; Liu, Shaowen; Han, Yongtao; Li, Yanjie; Zhang, Jialei; Xu, Xiang; Li, Xuesheng; Pan, Canping

    2016-07-29

    An analytical method based on stir bar sorptive extraction (SBSE) coupled with pulse glow discharge-ion mobility spectrometry (PGD-IMS) was developed for analysis of three triazine pesticide residues in water and soil samples. An injection port with sealing device and stir bars hold device were designed and constructed to directly position the SBSE fiber including the extracted samples into the heating device, making desorption and detection of analytes proceeded simultaneously. The extraction conditions such as SBSE solid phase material, extraction time, extraction temperature, pH value and salt concentration were optimized. Mixture of MWCNTs-COOH and PDMS were shown to be effective in enriching the triazines. The LODs and LOQs of three triazines were found to be 0.006-0.015μgkg(-1) and 0.02-0.05μgkg(-1), and the linear range was 0.05-10μgL(-1) with determination coefficients from 0.9987 to 0.9993. The SBSE-PGD-IMS method was environmentally friendly without organic solvent consumption in the entire experimental procedures, and it was demonstrated to be a commendable rapid analysis technique for analysis of triazine pesticide residues in environmental samples on site. The proposed method was applied for the analysis of real ground water, surface water and soil samples.

  15. Phase-field modeling of ferroelectric to paraelectric phase boundary structures in single-crystal barium titanate

    NASA Astrophysics Data System (ADS)

    Woldman, Alexandra Y.; Landis, Chad M.

    2016-03-01

    Ferroelectric perovskite materials have been shown to exhibit a large electrocaloric effect near phase transitions. We develop a computational model based on a phase-field approach to characterize the structure of ferroelectric to paraelectric phase boundaries for planar configurations under generalized plane strain with temperatures near the Curie temperature. A nonlinear finite element method is used to solve for the phase boundary structure of a representative unit cell with a 180° ferroelectric laminate for a range of domain widths. The temperature at which the phase boundary can be found increases with domain width, approaching the Curie temperature asymptotically. The excess free energy density per unit area of the boundary increases with domain width. As expected, closure domains form between the ferroelectric and paraelectric phase, and the shape of the closure domains evolves from triangular to needle-shaped as the domain width increases. The entropy jump across the phase boundary is quantified and is shown to increase with domain width as well. A planar configuration with a 90° ferroelectric laminate is investigated, but shown to be physically unlikely due to the high stress levels required to achieve strain compatibility between the phases. Possible three-dimensional structures of the ferroelectric-paraelectric phase boundary are also discussed.

  16. MARMOT Phase-Field Model for the U-Si System

    SciTech Connect

    Aagesen, Larry Kenneth; Schwen, Daniel

    2016-09-01

    A phase-field model for the U-Si system has been implemented in MARMOT. The free energies for the phases relevant to accident-tolerant fuel applications (U3Si2, USi, U3Si, and liquid) were implemented as free energy materials within MARMOT. A new three-phase phase-field model based on the concepts of the Kim-Kim-Suzuki two-phase model was developed and implemented in the MOOSE phase-field module. Key features of this model are that two-phase interfaces are stable with respect to formation of the third phase, and that arbitrary phase free energies can be used. The model was validated using a simplified three-phase system and the U-Si system. In the U-Si system, the model correctly reproduced three-phase coexistence in a U3Si2-liquid-USi system at the eutectic temperature, solidification of a three-phase mixture below the eutectic temperature, and complete melting of a three-phase mixture above the eutectic temperature.

  17. The TP-AGB phase: a new model.

    NASA Astrophysics Data System (ADS)

    Marigo, P.; Bressan, A.; Chiosi, C.

    1996-09-01

    This study deals with the TP-AGB phase of low and intermediate-mass stars (0.7<=M/Msun_<=5). To this aim, a semi-analytical model is constructed. A representative set of TP-AGB evolutionary models is calculated for two classes of initial metallicity (Z=0.02 and Z=0.008). A detailed analysis is performed to estimate the changes in the surface chemical composition caused by (1) the inter-shell nucleosynthesis and convective dredge-up; (2) nuclear burning in the deepest layers of the convective envelope; and (3) mass loss by stellar wind. The evolution of the abundances of 13 chemical elements (H, ^3^He, ^4^He, ^12^C, ^13^C, ^14^N, ^15^N, ^16^O, ^17^O,^18^O, ^20^Ne, ^22^Ne, ^25^Mg) is followed. In particular, the formation of carbon stars is investigated. We use the observed luminosity function of carbon stars in the LMC as the constraint whose fulfillment determines the values of the parameters adopted in the model, namely: the minimum core mass for dredge-up M_c_^min^ and the efficiency of the third dredge-up λ. In this way, we derive a proper calibration which the reliability of the chemical analysis stands on. We calculate the stellar yields for both metallicities to provide new data for these key-ingredients in the process of chemical enrichment of the interstellar medium. The chemical composition of PNe is derived and compared to the latest experimental data both in the Galaxy and in the LMC, which leads to a partial agreement. Observed information on the correlation between luminosity and pulsational period of Mira and OH/IR variables is used to test further our results. Finally, we predict the initial-final mass relation and we compare it to the semi-empirically determined one for the solar neighbourhood. The agreement turns out to be satisfactory.

  18. New Polymeric Materials for Solid Phase Extraction.

    PubMed

    Płotka-Wasylka, Justyna; Marć, Mariusz; Szczepańska, Natalia; Namieśnik, Jacek

    2017-04-11

    Solid phase extraction (SPE) is a popular sample preparation technique, which can be applied directly in gas-solid phase and liquid-solid phase, or indirectly to solid samples by using, e.g., thermodesorption with subsequent chromatographic analysis. Although SPE can be described as a physical extraction process involving a liquid phase and a solid phase, the increased use of packed sorbent formats seems to have led to a bias toward packed sorbent SPE devices. Without any doubt, the heart of the SPE technique is the sorbent material as it has a direct influence on the selectivity, sorptive capacity, and the format or the configuration of the resultant SPE device. There will always be a need for new sorbent materials, and therefore, it is imperative to focus research efforts on versatile sorbent fabrication techniques that could address current and anticipated challenges. Various polymeric materials have been developed and implemented in everyday life. They are also extensively used in analytical chemistry. This review provides an updated summary of the most important features of polymeric sorptive materials used at the stage of preparing samples for analysis. The application of each new polymeric sorbent material is discussed in detail. Moreover, the comparison between these materials is done.

  19. A Phase-Field Model Based on a Three-Phase-Lag Heat Conduction

    SciTech Connect

    Miranville, Alain; Quintanilla, Ramon

    2011-02-15

    Our aim in this article is to study a phase-field system based on a three-phase-lag for the thermal flux vector. In particular, we prove the existence and uniqueness of solutions and then study the spatial behavior of the solutions in a semi-infinite cylinder, when such solutions exist.

  20. Soil sorption of organic vapors and effects of humidity on sorptive mechanism and capacity

    USGS Publications Warehouse

    Chiou, C.T.; Shoup, T.D.

    1985-01-01

    Vapor sorption isotherms on dry Woodburn soil at 20-30??C were determined for benzene, chlorobenzene, p-dichlorobenzene, m-dichlorobenzene, 1,2,4-trichlorobenzene, and water as single vapors and for benzene, m-dichlorobenzene, and 1,2,4-trichlorobenzene as functions of relative humidity (RH). Isotherms for all compounds on dry soil samples are distinctively nonlinear, with water showing the greatest capacity. Water vapor sharply reduced the sorption capacities of organic compounds with the dry soil; on water-saturated soil, the reduction was about 2 orders of magnitude. The markedly higher sorption of organic vapors at subsaturation humidities is attributed to adsorption on the mineral matter, which predominates over the simultaneous uptake by partition into the organic matter. At about 90% RH, the sorption capacities of organic compounds become comparable to those in aqueous systems. The effect of humidity is attributed to adsorptive displacement by water of organics adsorbed on the mineral matter. A small residual uptake is attributed to the partition into the soil-organic phase that has been postulated in aqueous systems. The results are essentially in keeping with the model that was previously proposed for sorption on the soil from water and from organic solvents.Vapor sorption isotherms on dry Woodburn soil at 20-30 degree C were determined for benzene, chlorobenzene, p-dichlorobenzene, m-dichlorobenzene, 1,2,4-trichlorobenzene, and water as single vapors and for benzene, m-dichlorobenzene, and 1,2,4-trichlorobenzene as functions of relative humidity (RH). Isotherms for all compounds on dry soil samples are distinctively nonlinear, with water showing the greatest capacity. Water vapor sharply reduced the sorption capacities of organic compounds with the dry soil; on water-saturated soil, the reduction was about 2 orders of magnitude. The markedly higher sorption of organic vapors at subsaturation humidities is attributed to adsorption on the mineral matter