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Sample records for model sorptive phases

  1. 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.

  2. 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. PMID:27300591

  3. 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.

  4. Headspace sorptive extraction (HSSE), stir bar sorptive extraction (SBSE), and solid phase microextraction (SPME) applied to the analysis of roasted Arabica coffee and coffee brew.

    PubMed

    Bicchi, Carlo; Iori, Cristina; Rubiolo, Patrizia; Sandra, Pat

    2002-01-30

    Headspace sorptive extraction (HSSE) and stir bar sorptive extraction (SBSE), two recently introduced solventless enrichment techniques, have been applied to the analysis of the headspace of Arabica roasted coffee and of the headspace of the brew and of the brew itself. In both HSSE and SBSE enrichment is performed on a thick film of poly(dimethylsiloxane) (PDMS) coated onto a magnet incorporated in a glass jacket. Sampling is done by placing the PDMS stir bar in the headspace (gas phase extraction or HSSE) or by immersing it in the liquid (liquid phase extraction or SBSE). The stir bar is then thermally desorbed on-line with capillary GC-MS. The performance of HSSE and SBSE have been compared through the determination of the recoveries and relative abundances of 16 components of the coffee volatile fraction to classical static headspace (S-HS) and to headspace and in-sample solid phase microextraction (HS-SPME and IS-SPME, respectively) applying the fibers PDMS 100 microm, Carbowax/divinylbenzene 65 microm (CW/DVB), Carboxen/PDMS 75 microm(CAR/PDMS), polyacrylate 85 microm(PA), PDMS/divinylbenzene 65 microm(PDMS/DVB), and Carboxen/divinylbenzene/PDMS 50-30 microm(CAR/PDMS/DVB). In all cases, HSSE and SBSE gave higher recoveries, and this is entirely due to the high amount of PDMS applied. PMID:11804511

  5. 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. PMID:26345441

  6. 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. PMID:27295962

  7. 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.

    Technology Transfer Automated Retrieval System (TEKTRAN)

    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, ...

  8. 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.

  9. 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.

  10. 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. PMID:26378746

  11. 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. PMID:26452968

  12. 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. PMID:27566344

  13. 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. PMID:26858117

  14. A molecularly imprinted polymer as the sorptive phase immobilized in a rotating disk extraction device for the determination of diclofenac and mefenamic acid in wastewater.

    PubMed

    Manzo, Valentina; Ulisse, Karla; Rodríguez, Inés; Pereira, Eduardo; Richter, Pablo

    2015-08-19

    The microextraction of diclofenac and mefenamic acid from water samples was performed by using rotating disk sorptive extraction (RDSE) with molecularly imprinted polymer (MIP) as the sorptive phase. The MIP was synthesized from the monomer 1-vinylimidazol (VI) together with the cross-linker divinylbenzene (DVB) using diphenylamine as the template molecule. Scanning electron microscopy (SEM) analyses of the MIP revealed clusters of spherical particles having a narrow size distribution, with diameters of approximately 1 μm. The optimized extraction conditions involved a disk rotation velocity of 3000 rpm, an extraction time of 120 min, a sample volume of 50 mL, and a sample pH of 2 as well as 25 mg of MIP immobilized in the disk. Desorption of the extracted analytes was performed with 5 mL of methanol for 10 min. Analysis by gas chromatography-mass spectrometry (GC-MS) was carried out after derivatization of the analytes with N-tert-butyldimethylsilyl-N-methyltrifluoroacetamide (MTBSTFA). Nonmolecularly imprinted polymer (NIP) was also synthesized for comparison. It was observed that under the same conditions, MIP extracted significantly more NSAIDs containing diphenylamine (or part of this molecule) in their structure than NIP. Higher significant differences between MIP and NIP were observed for diclofenac, mefenamic acid and paracetamol, clearly indicating the effect of the template on the extraction. Recoveries of the method were between 100 and 112%, with relative standard deviations of 5-6%. The limits of detection were between 60 and 223 ng L(-1). Water samples from a wastewater treatment plant (WWTP) of Santiago de Chile, were found to contain concentrations of these acidic drugs between 1.6 and 4.3 μg L(-1) and between 1.4 and 3.3 μg L(-1) in the influent and effluent, respectively. PMID:26343435

  15. 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

  16. Identification of thymol phase I metabolites in human urine by headspace sorptive extraction combined with thermal desorption and gas chromatography mass spectrometry.

    PubMed

    Thalhamer, Bernhard; Buchberger, Wolfgang; Waser, Mario

    2011-08-25

    Development of a novel highly sensitive headspace sorptive extraction (HSSE) method in combination with thermal desorption gas chromatography coupled to a mass spectrometer (TD-GC/MS) allowed the identification of thymol and several phase I metabolites in human urine. Combined with an enzymatic hydrolysis of glucuronated or sulphated phase II metabolites of thymol and of the respective phase I metabolites prior to analysis, even trace quantities of hitherto not detected thymol phase I metabolites could be identified in urine samples of test persons after oral administration of 50mg thymol. It was proven, that human metabolism leads to a hydroxylation of the aromatic ring as well as of the iso-propyl side chain. Hydroxylation of the iso-propyl group results in the formation of the rather unstable p-cymene-3,8-diol and the corresponding dehydration product p-cymene-3-ol-8-ene which could be clearly detected in human urine samples. Furthermore, the aromatic hydroxylation products p-cymene-2,5-diol, its oxidation product p-cymene-2,5-dione and p-cymene-2,3-diol were also unambiguously identified by comparison with synthesized reference compounds. PMID:21620603

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

    SciTech Connect

    Wershaw, R.L. )

    1989-11-01

    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. 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.

  18. Fabric phase sorptive extraction for the fast isolation of sulfonamides residues from raw milk followed by high performance liquid chromatography with ultraviolet detection.

    PubMed

    Karageorgou, Eftychia; Manousi, Natalia; Samanidou, Victoria; Kabir, Abuzar; Furton, Kenneth G

    2016-04-01

    Fabric phase sorptive extraction (FPSE) is a novel sample preparation technique which utilizes advanced material properties of sol-gel derived microextraction sorbents and the hydrophilic property of the cellulose fabric substrate, resulting in a highly sensitive and fast microextraction device, capable of extracting target analyte(s) from any complex aqueous sample matrices. Due to the low organic solvent consumption, FPSE meets all green analytical chemistry (GAC) criteria. This technique was applied, for the first time, for the determination of sulfonamides residues in milk using a highly polar sol-gel poly(ethylene glycol) (sol-gel PEG) coated FPSE media. The developed HPLC method was validated according to the European Union Decision 2002/657/EC. Decision limit (CCα) values were 116.5 μg kg(-1) for sulfamethazine, 114.4 μg kg(-1) for sulfisoxazole and 94.7 μg kg(-1) for sulfadimethoxine, whereas the corresponding results for detection capability (CCβ) were 120.4 μg kg(-1) for sulfamethazine, 118.5 μg kg(-1) for sulfisoxazole and 104.1 μg kg(-1) for sulfadimethoxine. PMID:26593511

  19. Fast extraction of amphenicols residues from raw milk using novel fabric phase sorptive extraction followed by high-performance liquid chromatography-diode array detection.

    PubMed

    Samanidou, Victoria; Galanopoulos, Lavrentis-Demetrios; Kabir, Abuzar; Furton, Kenneth G

    2015-01-15

    A simple, sensitive, reliable, and fast analytical method was developed for the simultaneous determination of amphenicols residues in raw milk by combining fabric phase sorptive extraction (FPSE) and high-performance liquid chromatography-diode array detection. FPSE, a new generation green sample preparation technique, efficiently incorporates the advanced and tunable material properties of sol-gel derived microextraction sorbents with the rich surface chemistry of a cellulose fabric substrate, resulting in a flexible, highly sensitive, and fast microextraction device capable of extracting target analytes directly from complicated sample matrices. Due to the strong chemical bonding between the sol-gel sorbent and substrate, the microextraction device demonstrates a very high chemical and solvent stability. Therefore, any organic solvent/solvent mixture can be used as the eluent/back-extraction solvent. Herein, a highly polar polymer coated FPSE media was created using short-chain poly(ethylene glycol) (PEG) and the applicability of this novel microextraction device to extract highly polar amphenicol antibiotics from raw milk was investigated. Due to the intense affinity of amphenicols towards the strongly polar sol-gel PEG-coated FPSE device, absolute recovery of the selected antibiotics residues were found to be 44% for thiamphenicol, 66.4% for florfenicol, and 81.4% for chloramphenicol. The developed method was validated in terms of sensitivity, linearity, accuracy, precision, and selectivity according to European Decision 657/2002/EC. Decision limit (CCα) values were 52.49 μg kg(-1) for thiamphenicol, 55.23 μg kg(-1) for florfenicol, and 53.8 μg kg(-1) for chloramphenicol, while the corresponding results for detection capability (CCβ) were 56.8 μg kg(-1), 58.99 μg kg(-1), and 55.9 μg kg(-1), respectively. PMID:25542088

  20. Sorptivity of fly ash concretes

    SciTech Connect

    Gopalan, M.K.

    1996-08-01

    A factorial experiment was designed to measure the sorptivity of cement and fly ash concretes in order to compare the durability of fly ash concrete against the cement concrete. Sorptivity measurements based on the capillary movement of water was made on three grades of cement concrete and six grades of fly ash mixes. The effect of curing was also studied by treating the samples in two curving conditions. A functional relationship of sorptivity against the strength, curing condition and fly ash content has been presented. The results were useful to analyze the factors influencing the durability of cement and fly ash concretes and to explain why some of the previously reported findings were contradictory. Curing conditions have been found to be the most important factor that affected the durability properties of fly ash concrete. When proper curing was provided, a mix with 40% fly ash was found to reduce the sorptivity by 37%. Under inadequate curing the sorptivity was found to increase by 60%. The influence of curing on cement concrete was found to be of much less importance.

  1. Modeling changes in mineral assemblages and sorptive capacity within the altered zone: analytical data for flow-through experiment

    SciTech Connect

    DeLoach, L., LLNL

    1997-10-01

    Mineral changes that may occur within the altered zone (AZ) will develop in response to complex interactions among condensate, pore waters, fracture mineralogy, and the mineralogy of the in situ rocks. At the Yucca Mountain site, the mineralogy of the in situ rock varies from one lithologic unit to another, reflecting different initial bulk rock chemistries and different degrees of devitrification and welding. To account for these variations when describing the possible changes the potential repository block will experience during heating and fluid movement, a credible database of experimental results describing the chemical and mineralogical consequences of rock-water interaction must be available; against this, modeling capabilities are compared. Once the capability is established to accurately simulate the time-dependent evolution of rock-water systems at elevated temperatures, confidence can be placed in models of the mineral changes expected within the AZ. This report describes experiments and modeling that consider the effects of different starting materials on mineral evolution and on the rates of mineral formation. Bounds are placed on the kinetics of the controlling dissolution-rate constants, which are the fundamental parameters that influence secondary mineral development. The sensitivity of the results to different secondary minerals is considered in the simulations. The most significant parameters affecting the results are shown to be the effective surface areas of the phases involved, the rate constants for the phases, and, for the case of vitric material, the model used for glass dissolution.

  2. Sorptive interactions between VOCs and indoor materials.

    PubMed

    Won, D; Corsi, R L; Rynes, M

    2001-12-01

    This study was carried out using various materials (carpet, gypsum board, upholstery, vinyl and wood flooring, acoustic tiles, and fruit) that were exposed to eight gaseous volatile organic compounds (VOCs) (isopropanol, MTBE, cyclohexane, toluene, ethylbenzene, tetrachloroethene, 1,2-dichlorobenzene, and 1,2,4-trichlorobenzene) in electro-polished stainless-steel chambers. Dynamic responses in VOC concentrations were used to determine linear adsorption and desorption rate coefficients and equilibrium partition coefficients. A linear adsorption/desorption model was used to effectively describe the interactions between VOCs and indoor surface materials for short-term source events (10 h). Relationships between sorption parameters and chemical vapor pressure and the octanol-air partition coefficient were observed. Carpet was identified as the most significant sorptive sink for non-polar VOCs. Virgin gypsum board was observed to be a significant sink for highly polar VOCs. Sorptive interactions between non-polar VOCs and indoor materials were not affected by variations in relative humidity. However, increases in relative humidity were observed to increase the degree of sorption of isopropanol to carpet. PMID:11761600

  3. 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. PMID:27474290

  4. Towards a new global soil organic carbon model representing microbial interactions, sorptive stabilization, DOC leaching, and bioturbation

    NASA Astrophysics Data System (ADS)

    Braakhekke, Maarten; Ahrens, Bernhard; Zaehle, Sönke; Schrumpf, Marion; Reichstein, Markus

    2015-04-01

    Most Earth System Models represent soil organic carbon (SOC) as zero-dimensional pools of organic matter decaying according to first order kinetics with decomposition rates which vary solely with soil temperature and moisture. These simplistic representations are inconsistent with understanding of the mechanisms underlying soil carbon cycling. SOC stabilization and mineralization are controlled by a range of processes that depend on climate, vegetation, and soil properties, and respond differently to environmental forcing. Furthermore, the vertical dimension plays a central role in SOC cycling since the relevance of different processes varies along the profile. We have developed a new SOC model which includes all processes thought to be relevant for carbon dynamics in well-drained soils but is sufficiently parsimonious for global application. Rather than relying on pools with intrinsic decomposition rates, the model explicitly represents stabilization due to adsorption to minerals and energy limitation of microbes. Furthermore, the vertical distribution of organic matter over the organic layer and the mineral soil is explicitly simulated based on representations of bioturbation, dissolved organic carbon transport, and the vertically distributed root litter input. The model is calibrated and tested based on site level data. In order to apply it at global scale it has been coupled to the ecosystem model JSBACH, which is the land surface component of the MPI Earth system model. We will show first global results of the new model under contemporary climate. Additionally, we will explore the relevance of considering vertical heterogeneity for SOC cycling at global scale, by running the model in a multi-layer as well as a single-layer configuration. Reduction of decomposition due to limited availability of fresh substrates for microbes is an important mechanism for SOC stabilization, particularly in the deep soil. Since this mechanism is (partially) relieved by ignoring

  5. 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.

  6. THE USE OF STIR-BAR SORPTIVE EXTRACTION (SBSE) FOR ANALYTICAL FOOD ANALYSIS

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Stir bar sorptive extraction (SBSE) is a relatively new technique which employs an adsorptive coating on a magnetic stir bar. The technique is similar to solid phase microextraction (SPME) in theory, but in practice is considerably different due to the difference in physical design. Three experime...

  7. Potentialities of two solventless extraction approaches--stir bar sorptive extraction and headspace solid-phase microextraction for determination of higher alcohol acetates, isoamyl esters and ethyl esters in wines.

    PubMed

    Perestrelo, R; Nogueira, J M F; Câmara, J S

    2009-12-15

    A stir bar sorptive extraction with liquid desorption followed by large volume injection coupled to gas chromatography-quadrupole mass spectrometry (SBSE-LD/LVI-GC-qMS) was evaluated for the simultaneous determination of higher alcohol acetates (HAA), isoamyl esters (IsoE) and ethyl esters (EE) of fatty acids. The method performance was assessed and compared with other solventless technique, the solid-phase microextraction (SPME) in headspace mode (HS). For both techniques, influential experimental parameters were optimised to provide sensitive and robust methods. The SBSE-LD/LVI methodology was previously optimised in terms of extraction time, influence of ethanol in the matrix, liquid desorption (LD) conditions and instrumental settings. Higher extraction efficiency was obtained using 60 min of extraction time, 10% ethanol content, n-pentane as desorption solvent, 15 min for the back-extraction period, 10 mL min(-1) for the solvent vent flow rate and 10 degrees C for the inlet temperature. For HS-SPME, the fibre coated with 50/30 microm divinylbenzene/carboxen/polydimethylsiloxane (DVB/CAR/PDMS) afforded highest extraction efficiency, providing the best sensitivity for the target volatiles, particularly when the samples were extracted at 25 degrees C for 60 min under continuous stirring in the presence of sodium chloride (10% (w/v)). Both methodologies showed good linearity over the concentration range tested, with correlation coefficients higher than 0.984 for HS-SPME and 0.982 for SBES-LD approach, for all analytes. A good reproducibility was attained and low detection limits were achieved using both SBSE-LD (0.03-28.96 microg L(-1)) and HS-SPME (0.02-20.29 microg L(-1)) methodologies. The quantification limits for SBSE-LD approach ranging from 0.11 to 96.56 microg L(-)and from 0.06 to 67.63 microg L(-1) for HS-SPME. Using the HS-SPME approach an average recovery of about 70% was obtained whilst by using SBSE-LD obtained average recovery were close to 80%. The

  8. Estimation of hydraulic conductivities of Yucca Mountain tuffs from sorptivity and water retention measurements

    SciTech Connect

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

    1995-06-01

    The hydraulic conductivity functions of the matrix rocks at Yucca Mountain, Nevada, are among the most important data needed as input for the site-scale hydrological model of the unsaturated zone. The difficult and time-consuming nature of hydraulic conductivity measurements renders it infeasible to directly measure this property on large numbers of cores. Water retention and sorptivity measurements, however, can be made relatively rapidly. The sorptivity is, in principle, a unique functional of the conductivity and water retention functions. It therefore should be possible to invert sorptivity and water retention measurements in order to estimate the conductivity; the porosity is the only other parameter that is required for this inversion. In this report two methods of carrying out this inversion are presented, and are tested against a limited data set that has been collected by Flint et al. at the USGS on a set of Yucca Mountain tuffs. The absolute permeability is usually predicted by both methods to within an average error of about 0.5 - 1.0 orders of magnitude. The discrepancy appears to be due to the fact that the water retention curves have only been measured during drainage, whereas the imbibition water retention curve is the one that is relevant to sorptivity measurements. Although the inversion methods also yield predictions of the relative permeability function, there are yet no unsaturated hydraulic conductivity data against which to test these predictions.

  9. 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. PMID:27181643

  10. 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.

  11. 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.

  12. 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 ...

  13. [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. PMID:24010348

  14. 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.

  15. Stir bar sorptive-dispersive microextraction mediated by magnetic nanoparticles-nylon 6 composite for the extraction of hydrophilic organic compounds in aqueous media.

    PubMed

    Benedé, Juan L; Chisvert, Alberto; Giokas, Dimosthenis L; Salvador, Amparo

    2016-07-01

    A new and sensitive analytical method based on the recently developed approach termed stir bar-sorptive dispersive microextraction (SBSDME) using a magnetic CoFe2O4@SiO2-nylon 6 composite as sorbent material is presented for the extraction of hydrophilic organic compounds. The simultaneous determination of four hydrophilic UV filters in environmental water samples has been chosen as a model analytical application due to the increasing awareness regarding the occurrence of sunscreen residuals in natural waters. The developed SBSDME approach combines the principles and benefits of stir bar sorptive extraction (SBSE) and dispersive solid phase extraction (DSPE) but allows for lower extraction time and easier post-extraction treatment. Moreover, most importantly, it enables the use of new magnetic materials that affords higher versatility and can be tailored to the needs of the analysis. The main experimental parameters involved in the SBSDME process (i.e. composite amount, extraction time, pH, ionic strength, desorption solvent and desorption time) were evaluated to provide the best enrichment factors. Under the optimized conditions, the method was successfully validated showing good linearity, enrichment factors between 105 and 145 depending on the analyte, limits of detection and quantification in the low ng mL(-1) range (1.6-2.9 ng mL(-1) and 5.4-9.6 ng mL(-1), respectively) and good intra- and inter-day repeatability (RSD < 13%). The developed method was applied to the analysis of water samples of different origin (sea, river and swimming pool). Relative recovery values ranged between 90 and 115%, thus showing that the matrices under consideration do not affect the extraction process. PMID:27216394

  16. 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...

  17. Phase-field modeling of multi-phase solidification

    NASA Astrophysics Data System (ADS)

    Nestler, Britta; Wheeler, Adam A.

    2002-08-01

    A phase-field model for a general class of multi-phase metallic alloys is now proposed which describes both multi-phase solidification phenomena as well as polycrystalline grain structures. The model serves as a computational method to simulate the motion and kinetics of multiple phase boundaries and enables the visualization of the diffusion processes and of the phase transitions in multi-phase systems. Numerical simulations are presented which illustrate the capability of the phase-field model to recover a variety of complex experimental growth structures. In particular, the phase-field model can be used to simulate microstructure evolutions in eutectic, peritectic and monotectic alloys. In addition, polycrystalline grain structures with effects such as wetting, grain growth, symmetry properties of adjacent triple junctions in thin film samples and stability criteria at multiple junctions are described by phase-field simulations.

  18. 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. PMID:22284526

  19. 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. PMID:26234612

  20. 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

  1. Stir bar sorptive extraction with EG-Silicone coating for bisphenols determination in personal care products by GC-MS.

    PubMed

    Cacho, Juan Ignacio; Campillo, Natalia; Viñas, Pilar; Hernández-Córdoba, Manuel

    2013-05-01

    An easy to perform analytical method for the determination of three bisphenol compounds (BPs) in commonly used personal care products (PCPs) is presented. Ethylene glycol-silicone (EG-Silicone) coated stir bars, which have recently become commercially available, are evaluated in this study for the simultaneous determination of bisphenol A (BPA), bisphenol F (BPF) and bisphenol Z (BPZ) by stir bar sorptive extraction (SBSE) in combination with thermal desorption-gas chromatography-mass spectrometry (TD-GC-MS). This new sorptive extraction phase allows the analysis of these compounds without any previous derivatization procedure. Different parameters affecting both SBSE extraction and thermal desorption were carefully optimized, using experimental designs based on the Taguchi orthogonal arrays. The procedure was applied to analyzing easily bought PCPs, providing detection limits of about 8 ng g(-1), with precisions lower than 11% in terms of relative standard deviation. Recovery studies performed at two different concentration levels provided satisfactory values for all the compounds. The analyzed personal care samples contained BPA at concentration levels ranging from 30.9 to 88.3 ng g(-1). PMID:23507687

  2. Modeling of intermediate phase growth

    SciTech Connect

    Umantsev, A.

    2007-01-15

    We introduced a continuum method for modeling of intermediate phase growth and numerically simulated three common experimental situations relevant to the physical metallurgy of soldering: growth of intermetallic compound layer from an unlimited amount of liquid and solid solders and growth of the compound from limited amounts of liquid solder. We found qualitative agreements with the experimental regimes of growth in all cases. For instance, the layer expands in both directions with respect to the base line when it grows from solid solder, and grows into the copper phase when the solder is molten. The quantitative agreement with the sharp-interface approximation was also achieved in these cases. In the cases of limited amounts of liquid solder we found the point of turnaround when the compound/solder boundary changed the direction of its motion. Although such behavior had been previously observed experimentally, the simulations revealed important information: the turnaround occurs approximately at the time of complete saturation of solder with copper. This result allows us to conclude that coarsening of the intermetallic compound structure starts only after the solder is practically saturated with copper.

  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. PMID:22318774

  4. Development of a carbon-nanoparticle-coated stirrer for stir bar sorptive extraction by a simple carbon deposition in flame.

    PubMed

    Feng, Juanjuan; Sun, Min; Bu, Yanan; Luo, Chuannan

    2016-03-01

    Stir bar sorptive extraction is an environmentally friendly microextraction technique based on a stir bar with various sorbents. A commercial stirrer is a good support, but it has not been used in stir bar sorptive extraction due to difficult modification. A stirrer was modified with carbon nanoparticles by a simple carbon deposition process in flame and characterized by scanning electron microscopy and energy-dispersive X-ray spectrometry. A three-dimensional porous coating was formed with carbon nanoparticles. In combination with high-performance liquid chromatography, the stir bar was evaluated using five polycyclic aromatic hydrocarbons as model analytes. Conditions including extraction time and temperature, ionic strength, and desorption solvent were investigated by a factor-by-factor optimization method. The established method exhibited good linearity (0.01-10 μg/L) and low limits of quantification (0.01 μg/L). It was applied to detect model analytes in environmental water samples. No analyte was detected in river water, and five analytes were quantified in rain water. The recoveries of five analytes in two samples with spiked at 2 μg/L were in the range of 92.2-106% and 93.4-108%, respectively. The results indicated that the carbon nanoparticle-coated stirrer was an efficient stir bar for extraction analysis of some polycyclic aromatic hydrocarbons. PMID:26663510

  5. Characterization of volatile organic gunshot residues in fired handgun cartridges by headspace sorptive extraction.

    PubMed

    Gallidabino, Matteo; Romolo, Francesco S; Weyermann, Celine

    2015-09-01

    In forensic investigation of firearm-related cases, determination of the residual amount of volatile compounds remaining inside a cartridge could be useful in estimating the time since its discharge. Published approaches are based on following the decrease of selected target compounds as a function of time by using solid phase micro-extraction (SPME). Naphthalene as well as an unidentified decomposition product of nitrocellulose (referred to as "TEA2") are usually employed for this purpose. However, reliability can be brought into question given their high volatility and low reproducibility of the extracted procedure. In order to identify alternatives and therefore develop improved dating methods, an extensive study on the composition and variability of volatile residues in nine different types of cartridges was carried out. Analysis was performed using headspace sorptive extraction (HSSE), which is a more exhaustive technique compared to SPME. One hundred sixty six compounds were identified (several of which for the first time), and it was observed that the final compositional characteristics of each residue were strongly dependent on its source. Variability of single identified compounds within and between different types of cartridge as well as their evolution over time were also studied. Many explosion products containing up to four aromatic rings were found to be globally present in high proportions. Twenty-seven of them (excluding naphthalene) also presented detectable decreases during the first 24 h. Therefore, they could be used as complementary target analytes in future dating methods. PMID:26168966

  6. 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.

  7. Thermodynamic modeling of phase separation in manganites

    NASA Astrophysics Data System (ADS)

    Sacanell, J.; Parisi, F.; Campoy, J. C. P.; Ghivelder, L.

    2006-01-01

    We present a phenomenological model based on the thermodynamics of the phase separated state of manganites, accounting for its static and dynamic properties. Through calorimetric measurements on La0.225Pr0.4Ca0.375MnO3 the low temperature free energies of the coexisting ferromagnetic and charge ordered phases are evaluated. The phase separated state is modeled by free energy densities uniformly spread over the sample volume. The calculations contemplate the out of equilibrium features of the coexisting phase regime, to allow a comparison between magnetic measurements and the predictions of the model. A phase diagram including the static and dynamic properties of the system is constructed, showing the existence of blocked and unblocked regimes which are characteristics of the phase separated state in manganites.

  8. 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.

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

    PubMed

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

    2016-05-01

    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. PMID:27062720

  10. 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

  11. 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. PMID:27043605

  12. 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.

  13. Modelling of phase transitions: do it yourself

    NASA Astrophysics Data System (ADS)

    Medved', I.; Huckaby, D. A.; Trník, A.; Valovičová, L'

    2013-01-01

    We present the basics of a powerful contemporary statistical mechanical technique that can be used by students to explore first-order phase transitions by themselves and for models of their own construction. The technique is a generalization of the well-known Peierls argument and is applicable to various models on a lattice. We illustrate the technique with the help of two simple models that were recently used to simulate phase transitions on surfaces.

  14. Phase transition model for community detection

    NASA Astrophysics Data System (ADS)

    Wu, Jianshe; Lu, Rui; Jiao, Licheng; Liu, Fang; Yu, Xin; Wang, Da; Sun, Bo

    2013-03-01

    Motivated by social and biological interactions, a novel type of phase transition model is provided in order to investigate the emergence of the clustering phenomenon in networks. The model has two types of interactions: one is attractive and the other is repulsive. In each iteration, the phase of a node (or an agent) moves toward the average phase of its neighbors and moves away from the average phase of its non-neighbors. The velocities of the two types of phase transition are controlled by two parameters, respectively. It is found that the phase transition phenomenon is closely related to the topological structure of the underlying network, and thus can be applied to identify its communities and overlapping groups. By giving each node of the network a randomly generated initial phase and updating these phases by the phase transition model until they reach stability, one or two communities will be detected according to the nodes’ stable phases, confusable nodes are moved into a set named Of. By removing the detected communities and the nodes in Of, another one or two communities will be detected by an iteration of the algorithm, …. In this way, all communities and the overlapping nodes are detected. Simulations on both real-world networks and the LFR benchmark graphs have verified the efficiency of the proposed scheme.

  15. Plastic crystal phases of simple water models.

    PubMed

    Aragones, J L; Vega, C

    2009-06-28

    We report the appearance of two plastic crystal phases of water at high pressure and temperature using computer simulations. In one of them the oxygen atoms form a body centered cubic structure (bcc) and in the other they form a face centered cubic structure (fcc). In both cases the water molecules were able to rotate almost freely. We have found that the bcc plastic crystal transformed into a fcc plastic crystal via a Martensitic phase transition when heated at constant pressure. We have performed the characterization and localization in the phase diagram of these plastic crystal phases for the SPC/E, TIP4P, and TIP4P/2005 water potential models. For TIP4P/2005 model free energy calculations were carried out for the bcc plastic crystal and fcc plastic crystal using a new method (which is a slight variation of the Einstein crystal method) proposed for these types of solid. The initial coexistence points for the SPC/E and TIP4P models were obtained using Hamiltonian Gibbs-Duhem integration. For all of these models these two plastic crystal phases appear in the high pressure and temperature region of the phase diagram. It would be of interest to study if such plastic crystal phases do indeed exist for real water. This would shed some light on the question of whether these models can describe satisfactorily the high pressure part of the phase diagram of water, and if not, where and why they fail. PMID:19566163

  16. 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.

  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. Phase diagram of a truncated tetrahedral model.

    PubMed

    Krcmar, Roman; Gendiar, Andrej; Nishino, Tomotoshi

    2016-08-01

    Phase diagram of a discrete counterpart of the classical Heisenberg model, the truncated tetrahedral model, is analyzed on the square lattice, when the interaction is ferromagnetic. Each spin is represented by a unit vector that can point to one of the 12 vertices of the truncated tetrahedron, which is a continuous interpolation between the tetrahedron and the octahedron. Phase diagram of the model is determined by means of the statistical analog of the entanglement entropy, which is numerically calculated by the corner transfer matrix renormalization group method. The obtained phase diagram consists of four different phases, which are separated by five transition lines. In the parameter region, where the octahedral anisotropy is dominant, a weak first-order phase transition is observed. PMID:27627273

  19. 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.

  20. 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.

  1. Percolation phase diagrams for multi-phase models built on the overlapping sphere model

    NASA Astrophysics Data System (ADS)

    Garboczi, E. J.

    2016-01-01

    The overlapping sphere (OS) percolation model gives a two-phase microstructure (matrix plus inclusions) that is useful for testing composite material ideas and other applications, as well as serving as a paradigm of overlapping object percolation and phase transitions. Real materials often have more than two phases, so it is of interest to extend the applicability of the OS model. A flexible variant of the OS model can be constructed by randomly assigning the spheres different phase labels, according to a uniform probability distribution, as they are inserted one by one into the matrix. The resulting three or more phase models can have different amounts of percolating and non-percolating phases, depending on the volume fraction of each phase and the total OS volume fraction. A three-dimensional digital image approach is used to approximately map out the percolation phase diagram of such models, explicitly up to four phases (one matrix plus three spherical inclusion phases) and implicitly for N > 4 phases. For the three phase model, it was found that a single OS sub-phase has a percolation threshold that ranges from about a volume fraction of 0.16, when the matrix volume fraction is about 0.01, to about 0.30, at a matrix volume fraction of about 0.7. The approximate analytical dependence of this sub-phase percolation threshold on the defining model parameters serves to guide the building of the percolation phase diagram for the N-phase model, and is used to determine the maximum value of N(N = 6) at which all N phases can be simultaneously percolated.

  2. Sorptive stabilization of organic matter by amorphous Al hydroxide

    NASA Astrophysics Data System (ADS)

    Schneider, M. P. W.; Scheel, T.; Mikutta, R.; van Hees, P.; Kaiser, K.; Kalbitz, K.

    2010-03-01

    mineral's occupation by OM, was not a factor in the mineralization of sorbed OM over a wide range of C sorption (0.2-1.1 mg C m -2). This study demonstrates that sorption to am-Al(OH) 3 results in stabilization of OM. The mineral availability as well as the inorganic solution chemistry control sorptive interactions, thereby the properties of sorbed OM, and the stability of OM against microbial decay.

  3. Sorptive behavior of sorgoleone in ultisol in two solvent systems and determination of its lipophilicity.

    PubMed

    Trezzi, M M; Vidal, R A; Dick, D P; Peralba, M C R; Kruse, N D

    2006-01-01

    Sorgoleone (SGL) exuded by sorghum roots inhibits the development of some weeds. Due to its high hydrophobicity, it is expected that SGL presents low soil mobility and limited allelopathic activity in the field. This work aims to evaluate the sorptivity of sorgoleone in octanol-water and in soil under two solvent systems. The two solvent systems were methanol:water (60:40) (MeOH:H2O) and pure methanol (MeOH). These two solvent systems promote different conditions for SGL solubility. Treatments were arranged in a 2 x 6 factorial (solvent systems x equilibrium concentrations in the solution (EC)). For each solvent, the sorption was achieved by shaking 500 mg of soil with 10 ml of 0, 5, 10, 15, 25, 40, and 60 mg L-1 of SGL solution, during 24 h. After centrifugation, the supernatant was filtered and the SGL concentration was determined by high performance liquid chromatography (HPLC). Data of sorbed amount of SGL were submitted to variance analysis, using a hierarchic factorial model. The data of sorbed amount (x/m) and equilibrium concentration (C) were fitted to the linear (x/m = a + KdC) and to the Freundlich (x/m = KfC1/n) models. The isotherm obtained for the MeOH:H2O system presented linear shape, whereas for the MeOH system a two subsequent linear isotherm was fitted. Sorgoleone is a highly hydrophobic compound, presenting a log Kow of 6.1. The sorption of sorgoleone to the soil was very high. The organic environment stimulated the sorgoleone sorption to the soil. PMID:16753954

  4. Simulating Complex Modulated Phases Through Spin Models

    NASA Astrophysics Data System (ADS)

    Selinger, Jonathan V.; Lopatina, Lena M.; Geng, Jun; Selinger, Robin L. B.

    2009-03-01

    We extend the computational approach for studying striped phases on curved surfaces, presented in the previous talk, to two new problems involving complex modulated phases. First, we simulate a smectic liquid crystal on an arbitrary mesh by mapping the director field onto a vector spin and the density wave onto an Ising spin. We can thereby determine how the smectic phase responds to any geometrical constraints, including hybrid boundary conditions, patterned substrates, and disordered substrates. This method may provide a useful tool for designing ferroelectric liquid crystal cells. Second, we explore a model of vector spins on a flat two-dimensional (2D) lattice with long-range antiferromagnetic interactions. This model generates modulated phases with surprisingly complex structures, including 1D stripes and 2D periodic cells, which are independent of the underlying lattice. We speculate on the physical significance of these structures.

  5. 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

  6. 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

  7. Application of epidemic models to phase transitions

    NASA Astrophysics Data System (ADS)

    Bilge, A. H.; Pekcan, Ö.; Gürol, M. V.

    2012-11-01

    The Susceptible-Infected-Recovered (SIR) and Susceptible-Exposed-Infected-Recovered (SEIR) models describe the spread of epidemics in a society. In the typical case, the ratio of the susceptible individuals fall from a value S 0 close to 1 to a final value Sf , while the ratio of recovered individuals rise from 0 to Rf = 1 - Sf . The sharp passage from the level zero to the level Rf allows also the modeling of phase transitions by the number of "recovered" individuals R(t) of the SIR or SEIR model. In this article, we model the sol-gel transition for polyacrylamide-sodium alginate (SA) composite with different concentrations of SA as SIR and SEIR dynamical systems by solving the corresponding differential equations numerically and we show that the phase transitions of "classical" and "percolation" types are represented, respectively, by the SEIR and SIR models.

  8. 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.

  9. On Affine Fusion and the Phase Model

    NASA Astrophysics Data System (ADS)

    Walton, Mark A.

    2012-11-01

    A brief review is given of the integrable realization of affine fusion discovered recently by Korff and Stroppel. They showed that the affine fusion of the su(n) Wess-Zumino-Novikov-Witten (WZNW) conformal field theories appears in a simple integrable system known as the phase model. The Yang-Baxter equation leads to the construction of commuting operators as Schur polynomials, with noncommuting hopping operators as arguments. The algebraic Bethe ansatz diagonalizes them, revealing a connection to the modular S matrix and fusion of the su(n) WZNW model. The noncommutative Schur polynomials play roles similar to those of the primary field operators in the corresponding WZNW model. In particular, their 3-point functions are the su(n) fusion multiplicities. We show here how the new phase model realization of affine fusion makes obvious the existence of threshold levels, and how it accommodates higher-genus fusion.

  10. Phase informed model for motion and susceptibility.

    PubMed

    Hutton, Chloe; Andersson, Jesper; Deichmann, Ralf; Weiskopf, Nikolaus

    2013-11-01

    Field inhomogeneities caused by variations in magnetic susceptibility throughout the head lead to geometric distortions, mainly in the phase-encode direction of echo-planar images (EPI). The magnitude and spatial characteristics of the distortions depend on the orientation of the head in the magnetic field and will therefore vary with head movement. A new method is presented, based on a phase informed model for motion and susceptibility (PIMMS), which estimates the change in geometric distortion associated with head motion. This method fits a model of the head motion parameters and scanner hardware characteristics to EPI phase time series. The resulting maps of the model fit parameters are used to correct for susceptibility artifacts in the magnitude images. Results are shown for EPI-based fMRI time-series acquired at 3T, demonstrating that compared with conventional rigid body realignment, PIMMS removes residual variance associated with motion-related distortion effects. Furthermore, PIMMS can lead to a reduction in false negatives compared with the widely accepted approach which uses standard rigid body realignment and includes the head motion parameters in the statistical model. The PIMMS method can be used with any standard EPI sequence for which accurate phase information is available. PMID:22736546

  11. Phase Transitions in Delaunay Potts Models

    NASA Astrophysics Data System (ADS)

    Adams, Stefan; Eyers, Michael

    2016-01-01

    We establish phase transitions for certain classes of continuum Delaunay multi-type particle systems (continuum Potts models) with infinite range repulsive interaction between particles of different type. In one class of the Delaunay Potts models studied the repulsive interaction is a triangle (multi-body) interaction whereas in the second class the interaction is between pairs (edges) of the Delaunay graph. The result for the edge model is an extension of finite range results in Bertin et al. (J Stat Phys 114(1-2):79-100, 2004) for the Delaunay graph and in Georgii and Häggström (Commun Math Phys 181:507-528, 1996) for continuum Potts models to an infinite range repulsion decaying with the edge length. This is a proof of an old conjecture of Lebowitz and Lieb. The repulsive triangle interactions have infinite range as well and depend on the underlying geometry and thus are a first step towards studying phase transitions for geometry-dependent multi-body systems. Our approach involves a Delaunay random-cluster representation analogous to the Fortuin-Kasteleyn representation of the Potts model. The phase transitions manifest themselves in the percolation of the corresponding random-cluster model. Our proofs rely on recent studies (Dereudre et al. in Probab Theory Relat Fields 153:643-670, 2012) of Gibbs measures for geometry-dependent interactions.

  12. 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.

  13. Phase-field modeling of ductile fracture

    NASA Astrophysics Data System (ADS)

    Ambati, M.; Gerasimov, T.; De Lorenzis, L.

    2015-05-01

    Phase-field modeling of brittle fracture in elastic solids is a well-established framework that overcomes the limitations of the classical Griffith theory in the prediction of crack nucleation and in the identification of complicated crack paths including branching and merging. We propose a novel phase-field model for ductile fracture of elasto-plastic solids in the quasi-static kinematically linear regime. The formulation is shown to capture the entire range of behavior of a ductile material exhibiting -plasticity, encompassing plasticization, crack initiation, propagation and failure. Several examples demonstrate the ability of the model to reproduce some important phenomenological features of ductile fracture as reported in the experimental literature.

  14. Multiscale Modeling of Phase Transformations in Steels

    NASA Astrophysics Data System (ADS)

    Militzer, M.; Hoyt, J. J.; Provatas, N.; Rottler, J.; Sinclair, C. W.; Zurob, H. S.

    2014-05-01

    Multiscale modeling tools have great potential to aid the development of new steels and processing routes. Currently, industrial process models are at least in part based on empirical material parameters to describe microstructure evolution and the resulting material properties. Modeling across different length and time scales is a promising approach to develop next-generation process models with enhanced predictive capabilities for the role of alloying elements. The status and challenges of this multiscale modeling approach are discussed for microstructure evolution in advanced low-carbon steels. First-principle simulations of solute segregation to a grain boundary and an austenite-ferrite interface in iron confirm trends of important alloying elements (e.g., Nb, Mo, and Mn) on grain growth, recrystallization, and phase transformation in steels. In particular, the linkage among atomistic simulations, phase-field modeling, and classic diffusion models is illustrated for the effects of solute drag on the austenite-to-ferrite transformation as observed in dedicated experimental studies for iron model alloys and commercial steels.

  15. 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).

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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

  1. 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.

  2. Development of a screening method for the analysis of organic pollutants in water using dual stir bar sorptive extraction-thermal desorption-gas chromatography-mass spectrometry.

    PubMed

    Tölgyessy, Peter; Vrana, Branislav; Krascsenits, Zoltán

    2011-12-15

    The development of a method for screening of organic compounds with a wide range of physico-chemical properties in water, based on dual stir bar sorptive extraction coupled with thermal desorption and gas chromatography-mass spectrometry (dual SBSE-TD-GC-MS) is described. The investigated water sample is divided into two aliquots and extracted with stir bar sorptive extraction at two different conditions: using addition of methanol or sodium chloride, respectively. Following extraction, the two stir bars are inserted into the same glass thermal desorption liner and are simultaneously desorbed and analysed by GC-MS. The method optimisation was performed using 45 environmentally harmful substances with different volatilities (boiling point from 193 to 495°C), polarity (logK(ow) from 2.17 to 8.54) and acido-basic properties. The majority of model compounds was selected from the EU list of priority substances in the field of water policy and from the US EPA method 625, respectively. Optimisation was performed for extraction parameters (sample volume, extraction time, stirring rate, addition of modifiers) as well as for the thermal desorption conditions (desorption flow, desorption time, cryofocusing temperature). Performance characteristics (recovery, repeatability, carryover, linearity, limits of detection and quantification) were determined for the optimised method. An example of analysis of a contaminated groundwater sample is presented. PMID:22099662

  3. An empirical model for microemulsion phase behavior

    SciTech Connect

    Robertson, S.D.

    1988-08-01

    An empirical model for microemulsion phase behavior has been developed that is based on proper choice of pseudocomponents. Previous attempts to represent phase behavior of surfactant/oil/brine system with three pseudocomponents have been unsuccessful. One of the problems has been salt fractionation between the microemulsion and excess water phases. It was found that through the use of a sulfonate/water pseudocomponenet, this effect could be handled, and the system then exhibited true ternary behavior. When this pseudocomponent was used, a single set of V/sub o//V/sub s/ and V/sub w//V/sub s/-vs.-salinity curves was found to be valid for a wide range of overall compositions. These solubilization-parameter curves were fit with empirical equations, and it is these that comprise the model. The basis for a sulfonate/water pseudocomponent is discussed using electrical double-layer theory. In addition, solubilization-parameter curves generated from spherical microemulsion models are compared with the experimental curves.

  4. Development of a novel headspace sorptive extraction method to study the aging of volatile compounds in spent handgun cartridges.

    PubMed

    Gallidabino, M; Romolo, F S; Bylenga, K; Weyermann, C

    2014-05-01

    Estimating the time since the last discharge of firearms and/or spent cartridges may be a useful piece of information in forensic firearm-related cases. The current approach consists of studying the diffusion of selected volatile organic compounds (such as naphthalene) released during the shooting using solid-phase microextraction (SPME). However, this technique works poorly on handgun cartridges because the extracted quantities quickly fall below the limit of detection. In order to find more effective solutions and further investigate the aging of organic gunshot residue after the discharge of handgun cartridges, an extensive study was carried out in this work using a novel approach based on high-capacity headspace sorptive extraction (HSSE). By adopting this technique, for the first time 51 gunshot residue (GSR) volatile organic compounds could be simultaneously detected from fired handgun cartridge cases. Application to aged specimens showed that many of those compounds presented significant and complementary aging profiles. Compound-to-compound ratios were also tested and proved to be beneficial both in reducing the variability of the aging curves and in enlarging the time window useful in a forensic casework perspective. The obtained results were thus particularly promising for the development of a new complete forensic dating methodology. PMID:24684369

  5. Phase diagram in the entanglement PNJL model

    NASA Astrophysics Data System (ADS)

    Friesen, A.; Kalinovsky, Y.; Toneev, V.

    2016-01-01

    Effects of the vector interaction in the Nambu-Jona-Lasinio model with Polyakov loop are studied in combination with the entanglement interaction between the quark and pure gauge sectors. We investigate the QCD phase diagram and find that the first order chiral phase transition at finite baryon chemical potentials and its critical endpoint disappear for sufficiently large values of the vector interaction constant Gv. The presence of an entanglement interaction between quark and pure gauge sectors leads to an increase of the value Gv for which the first order transition disappears. The influence of a nonzero Gv on the curvature of the crossover boundary in the T - μ plane nearby μ= 0 is also examined for both cases.

  6. 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.

  7. 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.

  8. Phase diagram of a Schelling segregation model

    NASA Astrophysics Data System (ADS)

    Gauvin, L.; Vannimenus, J.; Nadal, J.-P.

    2009-07-01

    The collective behavior in a variant of Schelling’s segregation model is characterized with methods borrowed from statistical physics, in a context where their relevance was not conspicuous. A measure of segregation based on cluster geometry is defined and several quantities analogous to those used to describe physical lattice models at equilibrium are introduced. This physical approach allows to distinguish quantitatively several regimes and to characterize the transitions between them, leading to the building of a phase diagram. Some of the transitions evoke empirical sudden ethnic turnovers. We also establish links with ‘spin-1’ models in physics. Our approach provides generic tools to analyze the dynamics of other socio-economic systems.

  9. Sorptive Reconstruction of CuMCl4 (M = Al and Ga) Upon Small-Molecule Binding the Competitive Binding of CO and Ethylene

    SciTech Connect

    Capracotta,M.; Sullivan, R.; Martin, J.

    2006-01-01

    Carbonyl adducts to CuMCl{sub 4} (M = Al and Ga) have been characterized by single-crystal and/or powder X-ray diffraction, IR and diffuse reflectance UV/vis spectroscopy. Up to two equivalents of carbon monoxide ({approx}200 cm{sup 3}/g relative to stp) are sorbed at room temperature, with equilibrium binding pressures of below 0.5 atm of CO. The carbonyl bonding is shown to be nonclassical, implicating the dominance of {sigma}-bonding and absence of {pi}-back-bonding. Analysis of the crystalline structures of the parent and adduct phases provides an atomistic picture of the sorptive reconstruction reaction. Comparison of the reactivity of CO and ethylene with these CuMCl{sub 4} materials, as well as other copper(I) halide compounds that exhibit classical and nonclassical modes of bonding, demonstrates the ability to tune the reactivity of the crystalline frameworks with selectivity for carbon monoxide or olefins, respectively.

  10. Phase-filed modelling and synchrotron validation of phase transformations in martensitic dual-phase steel

    SciTech Connect

    Thiessen, R.G.; Sietsma, J.; Palmer, T.A.; Elmer, J.W.; Richardson, I.M.

    2008-11-12

    A thermodynamically based method to describe the phase transformations during heating and cooling of martensitic dual-phase steel has been developed, and in situ synchrotron measurements of phase transformations have been undertaken to support the model experimentally. Nucleation routines are governed by a novel implementation of the classical nucleation theory in a general phase-field code. Physically-based expressions for the temperature-dependent interface mobility and the driving forces for transformation have also been constructed. Modelling of martensite was accomplished by assuming a carbon supersaturation of the body-centred-cubic ferrite lattice. The simulations predict kinetic aspects of the austenite formation during heating and ferrite formation upon cooling. Simulations of partial austenitising thermal cycles predicted peak and retained austenite percentages of 38.2% and 6.7%, respectively, while measurements yielded peak and retained austenite percentages of 31.0% and 7.2% ({+-}1%). Simulations of a complete austenitisation thermal cycle predicted the measured complete austenitisation and, upon cooling, a retained austenite percentage of 10.3% while 9.8% ({+-}1%) retained austenite was measured.

  11. 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 PMID:26551626

  12. 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.

  13. 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.

  14. Phase behavior of model ABC triblock copolymers

    NASA Astrophysics Data System (ADS)

    Chatterjee, Joon

    The phase behavior of poly(isoprene-b-styrene- b-ethylene oxide) (ISO), a model ABC triblock copolymer has been studied. This class of materials exhibit self-assembly, forming a large array of ordered morphologies at length scales of 5-100 nm. The formation of stable three-dimensionally continuous network morphologies is of special interest in this study. Since these nanostructures considerably impact the material properties, fundamental knowledge for designing ABC systems have high technological importance for realizing applications in the areas of nanofabrication, nanoporous media, separation membranes, drug delivery and high surface area catalysts. A comprehensive framework was developed to describe the phase behavior of the ISO triblock copolymers at weak to intermediate segregation strengths spanning a wide range of composition. Phases were characterized through a combination of characterization techniques, including small angle x-ray scattering, dynamic mechanical spectroscopy, transmission electron microscopy, and birefringence measurements. Combined with previous investigations on ISO, six different stable ordered state symmetries have been identified: lamellae (LAM), Fddd orthorhombic network (O70), double gyroid (Q230), alternating gyroid (Q214), hexagonal (HEX), and body-centered cubic (BCC). The phase map was found to be somewhat asymmetric around the fI = fO isopleth. This work provides a guide for theoretical studies and gives insight into the intricate effects of various parameters on the self-assembly of ABC triblock copolymers. Experimental SAXS data evaluated with a simple scattering intensity model show that local mixing varies continuously across the phase map between states of two- and three-domain segregation. Strategies of blending homopolymers with ISO triblock copolymer were employed for studying the swelling properties of a lamellar state. Results demonstrate that lamellar domains swell or shrink depending upon the type of homopolymer that

  15. 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.

  16. 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.

  17. 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.

  18. 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. PMID:26653458

  19. Determination of ultraviolet filters in bathing waters by stir bar sorptive-dispersive microextraction coupled to thermal desorption-gas chromatography-mass spectrometry.

    PubMed

    Benedé, Juan L; Chisvert, Alberto; Giokas, Dimosthenis L; Salvador, Amparo

    2016-01-15

    In this work, a new approach that combines the advantages of stir bar sorptive extraction (SBSE) and dispersive solid phase extraction (DSPE), i.e. stir bar sorptive-dispersive microextraction (SBSDµE), is employed as enrichment and clean-up technique for the sensitive determination of eight lipophilic UV filters in water samples. The extraction is accomplished using a neodymium stir bar magnetically coated with oleic acid-coated cobalt ferrite magnetic nanoparticles (MNPs) as sorbent material, which are detached and dispersed into the solution at high stirring rate. When stirring is stopped, MNPs are magnetically retrieved onto the stir bar, which is subjected to thermal desorption (TD) to release the analytes into the gas chromatography-mass spectrometry (GC-MS) system. The SBSDµE approach allows for lower extraction time than SBSE and easier post-extraction treatment than DSPE, while TD allows for an effective and solvent-free injection of the entire quantity of desorbed analytes into GC-MS, and thus achieving a high sensitivity. The main parameters involved in TD, as well as the extraction time, were evaluated. Under the optimized conditions, the method was successfully validated showing good linearity, limits of detection and quantification in the low ngL(-1) range and good intra- and inter-day repeatability (RSD<12%). This accurate and sensitive analytical method was applied to the determination of trace amounts of UV filters in three bathing water samples (river, sea and swimming pool) with satisfactory relative recovery values (80-116%). PMID:26592603

  20. 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.

  1. Extended phase diagram of the three-dimensional phase field crystal model.

    PubMed

    Jaatinen, A; Ala-Nissila, T

    2010-05-26

    We determine the phase diagram of the phase field crystal model in three dimensions by using numerical free energy minimization methods. Previously published results, based on single mode approximations, have indicated that in addition to the uniform (liquid) phase, there would be regions of stability of body-centered cubic, hexagonal and stripe phases. We find that in addition to these, there are also regions of stability of face-centered cubic and hexagonal close packed structures in this model. PMID:21393705

  2. 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.

  3. Determination of melamine in powdered milk by molecularly imprinted stir bar sorptive extraction coupled with HPLC.

    PubMed

    Zhu, Ling; Xu, Guanhong; Wei, Fangdi; Yang, Jing; Hu, Qin

    2015-09-15

    A novel molecularly imprinted stir bar (MIP-SB) was developed with melamine (MA) as the template molecule in this study. The sorptive capacity of MIP-SB was nearly three times over that of non-imprinted stir bar (NIP-SB). The MIP-SB presented much better selectivity than NIP-SB when used to absorb MA and its analogues. An analytical method to determine MA in powdered milk was established by combining MIP-SB sorptive extraction with HPLC. The liner range was 0.0631-12.6ng/mL with good correlation coefficient of 0.9983, and the limit of detection was 0.0127ng/mL based on three times ratio of signal to noise. This method was successfully applied to the determination of MA in powdered milk with satisfactory results. The method built is simple and suitable for the determination of MA in milk products which is of great significance for quality control of milk products. PMID:26001132

  4. Laboratory Evaluation of Sorptive Filtration Media Mixtures for Targeted Pollutant Removals from Simulated Stormwater.

    PubMed

    Prabhukumar, Giridhar; Bhupal, Gurmanpreet Singh; Pagilla, Krishna R

    2015-09-01

    Urban stormwater pollutants including nutrients, trace metals, polycyclic aromatic hydrocarbons (PAHs), total suspended solids (TSS) and indicator microorganisms (E. coli) were the target pollutants in this study. Their simultaneous removal from synthetic stormwater using different sorptive media was investigated through laboratory-scale column experiments. The media considered for testing were calcite (C), sand (S), zeolite (Z) and iron filings (Fe(0)). These media are easily/commercially available, environmentally benign, long lasting (non-biodegradable), highly permeable and effective in removing multiple target pollutants. Based on individual media testing, three different mixed media compositions were selected (1) C-Z-S, (2) C-S-Fe(0) and (3) C-Z-S-Fe(0), for simultaneous removal of target pollutants using column experiments. The mixed media composition, C-Z-S-Fe(0) showed significantly better simultaneous removal of all the target pollutants as compared to the other two compositions. These compositions can be tailored to meet site-specific stormwater pollutant removal in a passive in-ground sorptive media filter. PMID:26961473

  5. Two-phase phenomena, minority games, and herding models

    NASA Astrophysics Data System (ADS)

    Zheng, B.; Qiu, T.; Ren, F.

    2004-04-01

    The recently discovered two-phase phenomenon in financial markets [Nature 421, 130 (2003)] is examined with the German financial index DAX, minority games, and dynamic herding models. It is observed that the two-phase phenomenon is an important characteristic of financial dynamics, independent of volatility clustering. An interacting herding model correctly produces the two-phase phenomenon.

  6. Quantification of Raspberry Aroma by Stir Bar Sorptive Extraction Gas Chromatography-Mass Spectometry (SBSE GC-MS)

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Raspberry aroma has been studied, but reliable quantification is challenging by traditional methods. The Stir Bar Sorptive Extraction (SBSE) technology allows for simple sample preparation paired with minimal extraction time to establish a volatile spectrum. The objective of this study is to develo...

  7. 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.

  8. 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. PMID:27260437

  9. Phase field modeling and simulation of three-phase flow on solid surfaces

    NASA Astrophysics Data System (ADS)

    Zhang, Qian; Wang, Xiao-Ping

    2016-08-01

    Phase field models are widely used to describe the two-phase system. The evolution of the phase field variables is usually driven by the gradient flow of a total free energy functional. The generalization of the approach to an N phase (N ≥ 3) system requires some extra consistency conditions on the free energy functional in order for the model to give physically relevant results. A projection approach is proposed for the derivation of a consistent free energy functional for the three-phase Cahn-Hilliard equations. The system is then coupled with the Navier-Stokes equations to describe the three-phase flow on solid surfaces with moving contact line. An energy stable scheme is developed for the three-phase flow system. The discrete energy law of the numerical scheme is proved which ensures the stability of the scheme. We also show some numerical results for the dynamics of triple junctions and four phase contact lines.

  10. Biophysical Modeling of Phase Changes in BOLD fMRI

    PubMed Central

    Feng, Zhaomei; Caprihan, Arvind; Blagoev, Krastan B.; Calhoun, Vince D

    2009-01-01

    In BOLD fMRI, stimulus related phase changes have been repeatedly observed in humans. However, virtually all fMRI processing utilizes the magnitude information only, while ignoring the phase. This results in an unnecessary loss of physiological information and signal-to-noise efficiency. A widely held view is that the BOLD phase change is zero for a voxel containing randomly orientated blood vessels and that phase changes are only due to the presence of large vessels. Based on a previously developed theoretical model, we show through simulations and experimental human BOLD fMRI data that a non-zero phase change can be present in a region with randomly oriented vessels. Using simulations of the model, we first demonstrate that a spatially distributed susceptibility results in a non-zero phase distribution. Next, experimental data in a finger-tapping experiment show consistent bipolar phase distribution across multiple subjects. This model is then used to show that in theory a bipolar phase distribution can also be produced by the model. Finally, we show that the model can produce a bipolar phase pattern consistent with that observed in the experimental data. Understanding of the mechanisms behind the experimentally observed phase changes in BOLD fMRI would be an important step forward and will enable biophysical model based methods for integrating the phase and magnitude information in BOLD fMRI experiments. PMID:19426815

  11. Phase transformations in a model mesenchymal tissue

    NASA Astrophysics Data System (ADS)

    Newman, Stuart A.; Forgacs, Gabor; Hinner, Bernhard; Maier, Christian W.; Sackmann, Erich

    2004-06-01

    Connective tissues, the most abundant tissue type of the mature mammalian body, consist of cells suspended in complex microenvironments known as extracellular matrices (ECMs). In the immature connective tissues (mesenchymes) encountered in developmental biology and tissue engineering applications, the ECMs contain varying amounts of randomly arranged fibers, and the physical state of the ECM changes as the fibers secreted by the cells undergo fibril and fiber assembly and organize into networks. In vitro composites consisting of assembling solutions of type I collagen, containing suspended polystyrene latex beads (~6 µm in diameter) with collagen-binding surface properties, provide a simplified model for certain physical aspects of developing mesenchymes. In particular, assembly-dependent topological (i.e., connectivity) transitions within the ECM could change a tissue from one in which cell-sized particles (e.g., latex beads or cells) are mechanically unlinked to one in which the particles are part of a mechanical continuum. Any particle-induced alterations in fiber organization would imply that cells could similarly establish physically distinct microdomains within tissues. Here we show that the presence of beads above a critical number density accelerates the sol-gel transition that takes place during the assembly of collagen into a globally interconnected network of fibers. The presence of this suprathreshold number of beads also dramatically changes the viscoelastic properties of the collagen matrix, but only when the initial concentration of soluble collagen is itself above a critical value. Our studies provide a starting point for the analysis of phase transformations of more complex biomaterials including developing and healing tissues as well as tissue substitutes containing living cells.

  12. Variation in predicted internal concentrations in relation to PBPK model complexity for rainbow trout.

    PubMed

    Salmina, E S; Wondrousch, D; Kühne, R; Potemkin, V A; Schüürmann, G

    2016-04-15

    The present study is motivated by the increasing demand to consider internal partitioning into tissues instead of exposure concentrations for the environmental toxicity assessment. To this end, physiologically based pharmacokinetic (PBPK) models can be applied. We evaluated the variation in accuracy of PBPK model outcomes depending on tissue constituents modeled as sorptive phases and chemical distribution tendencies addressed by molecular descriptors. The model performance was examined using data from 150 experiments for 28 chemicals collected from US EPA databases. The simplest PBPK model is based on the "Kow-lipid content" approach as being traditional for environmental toxicology. The most elaborated one considers five biological sorptive phases (polar and non-polar lipids, water, albumin and the remaining proteins) and makes use of LSER (linear solvation energy relationship) parameters to describe the compound partitioning behavior. The "Kow-lipid content"-based PBPK model shows more than one order of magnitude difference in predicted and measured values for 37% of the studied exposure experiments while for the most elaborated model this happens only for 7%. It is shown that further improvements could be achieved by introducing corrections for metabolic biotransformation and compound transmission hindrance through a cellular membrane. The analysis of the interface distribution tendencies shows that polar tissue constituents, namely water, polar lipids and proteins, play an important role in the accumulation behavior of polar compounds with H-bond donating functional groups. For compounds without H-bond donating fragments preferable accumulation phases are storage lipids and water depending on compound polarity. PMID:26849323

  13. 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.

  14. Comprehensive analysis of polycyclic aromatic hydrocarbons in wastewater using stir bar sorptive extraction and gas chromatography coupled to tandem mass spectrometry.

    PubMed

    Barco-Bonilla, Nieves; Romero-González, Roberto; Plaza-Bolaños, Patricia; Fernández-Moreno, José Luis; Frenich, Antonia Garrido; Vidal, José Luis Martínez

    2011-05-01

    The objective of this study was the optimization and comparison of two extraction methods for the determination of polycyclic aromatic hydrocarbons (PAHs) in wastewater (WW). A distribution study of the target compounds between the aqueous phase and the suspended particulate matter (SPM) has been performed in order to establish whether the analysis of both phases is necessary. In this sense, the feasibility of stir bar sorptive extraction (SBSE) and solid-phase extraction (SPE) for the determination of 24 PAHs in WW samples has been evaluated. The results demonstrated the suitability of SBSE to perform a comprehensive analysis of liquid samples containing high amounts of SPM, such as in the determination of PAHs in WWs. A gas chromatography triple quadrupole mass spectrometry (GC-QqQ-MS/MS) method has been also optimized for the separation and detection of the target compounds, avoiding the co-elution of some groups of isomers, such as benzo[b], [j] and [k] fluoranthenes and indene[1,2,3-cd]pyrene/dibenz[a,h]anthracene. For that purpose, a specific capillary column developed for PAH determination was used. The SBSE procedure was validated and adequate parameters (such as recovery, linearity, precision, limits of detection and quantification) were obtained. Finally, the validated method was applied to the analysis of real samples collected from an experimental WW treatment plant, detecting some PAHs at concentrations in the range 0.007-0.022 μg L(-1). PMID:21504812

  15. Appraisal of a cementitious material for waste disposal: Neutron imaging studies of pore structure and sorptivity

    SciTech Connect

    McGlinn, Peter J.; Beer, Frikkie C. de; Aldridge, Laurence P.; Radebe, Mabuti J.; Nshimirimana, Robert; Brew, Daniel R.M.; Payne, Timothy E.; Olufson, Kylie P.

    2010-08-15

    Cementitious materials are conventionally used in conditioning intermediate and low level radioactive waste. In this study a candidate cement-based wasteform has been investigated using neutron imaging to characterise the wasteform for disposal in a repository for radioactive materials. Imaging showed both the pore size distribution and the extent of the cracking that had occurred in the samples. The rate of the water penetration measured both by conventional sorptivity measurements and neutron imaging was greater than in pastes made from Ordinary Portland Cement. The ability of the cracks to distribute the water through the sample in a very short time was also evident. The study highlights the significant potential of neutron imaging in the investigation of cementitious materials. The technique has the advantage of visualising and measuring, non-destructively, material distribution within macroscopic samples and is particularly useful in defining movement of water through the cementitious materials.

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

    PubMed

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

    2011-09-01

    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 17β-estradiol (10(2.5-2.8) L kg(-1)), 17α-ethynylestradiol (10(2.5-2.9) L kg(-1)), 4-nonylphenol (10(3.4-4.6) L kg(-1)), 4-nonylphenolmonoethoxylate (10(3.5-4.0) L kg(-1)), and 4-nonylphenoldiethoxylate (10(3.9-4.3) 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

  17. 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

  18. 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 organisms in higher trophic

  19. Aerothermal modeling, phase 1. Volume 1: Model assessment

    NASA Technical Reports Server (NTRS)

    Kenworthy, M. J.; Correa, S. M.; Burrus, D. L.

    1983-01-01

    Phase 1 was conducted as part of the overall NASA Hot Section Technology (HOST) Program. The purpose of this effort was to determine the predictive accuracy of and the deficiencies within the various analytical modules comprising the overall combustor aerothermal model used at General Electric, as well as to formulate recommendations for improvement where needed. This effort involved the assembly of a benchmark quality data base from selected available literature, and from General Electric engine and combustor component test data. This data base was supplemented with additional definitive data obtained from an experimental test program conducted as part of the Phase 1 effort. Using selections from this data base, assessment studies were conducted to evaluate the various modules. Assessment of the internal flow module was conducted using 2-D parabolic and ellipitic, as well as 3-D elliptic internal flow calculations of definitive test data selected from the assembled data base. The 2-D assessment provided methodical examination of the mathematical techniques and the physical submodules, while the 3-D assessment focused on usefulness as a design tool. Calculations of combustor linear metal temperatures, pressure loss performance, and airflow distribution were performed using aerothermal modules which were in general use for many years at General Electric. The results of these assessment provided for the identification of deficiencies within the modules. The deficiencies were addressed in some detail providing a foundation on which to formulate a prioritized list of recommendations for improvement.

  20. 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.

  1. The phase field technique for modeling multiphase materials

    NASA Astrophysics Data System (ADS)

    Singer-Loginova, I.; Singer, H. M.

    2008-10-01

    This paper reviews methods and applications of the phase field technique, one of the fastest growing areas in computational materials science. The phase field method is used as a theory and computational tool for predictions of the evolution of arbitrarily shaped morphologies and complex microstructures in materials. In this method, the interface between two phases (e.g. solid and liquid) is treated as a region of finite width having a gradual variation of different physical quantities, i.e. it is a diffuse interface model. An auxiliary variable, the phase field or order parameter \\phi(\\vec{x}) , is introduced, which distinguishes one phase from the other. Interfaces are identified by the variation of the phase field. We begin with presenting the physical background of the phase field method and give a detailed thermodynamical derivation of the phase field equations. We demonstrate how equilibrium and non-equilibrium physical phenomena at the phase interface are incorporated into the phase field methods. Then we address in detail dendritic and directional solidification of pure and multicomponent alloys, effects of natural convection and forced flow, grain growth, nucleation, solid-solid phase transformation and highlight other applications of the phase field methods. In particular, we review the novel phase field crystal model, which combines atomistic length scales with diffusive time scales. We also discuss aspects of quantitative phase field modeling such as thin interface asymptotic analysis and coupling to thermodynamic databases. The phase field methods result in a set of partial differential equations, whose solutions require time-consuming large-scale computations and often limit the applicability of the method. Subsequently, we review numerical approaches to solve the phase field equations and present a finite difference discretization of the anisotropic Laplacian operator.

  2. Phase-field model of island growth in epitaxy

    NASA Astrophysics Data System (ADS)

    Yu, Yan-Mei; Liu, Bang-Gui

    2004-02-01

    Nucleation and growth of islands in epitaxy is simulated using a continuum phase-field model. In addition to local density of adatoms, a local phase-field variable, varying in the real space, is introduced to describe the epitaxial islands. Evolution of this phase field is determined by a time-dependent Ginzburg-Landau-like equation coupled to a diffusive transport equation of adatoms. When applied to nucleation and growth of islands in the submonolayer regime, this model reproduces both the scaling laws of island density and experimental size and spatial distributions of islands. For island growth in the multilayer regime, this phase-field model reproduces mound structures consistent with experimental images concerned. Accurate coarsening and roughening exponents of the mounds are obtained in this model. Compared with atomic models and mean-field models, this model can provide a fine visualized morphology of islands at large space and time scales of practical engineering interests.

  3. Phase-field model of island growth in epitaxy.

    PubMed

    Yu, Yan-Mei; Liu, Bang-Gui

    2004-02-01

    Nucleation and growth of islands in epitaxy is simulated using a continuum phase-field model. In addition to local density of adatoms, a local phase-field variable, varying in the real space, is introduced to describe the epitaxial islands. Evolution of this phase field is determined by a time-dependent Ginzburg-Landau-like equation coupled to a diffusive transport equation of adatoms. When applied to nucleation and growth of islands in the submonolayer regime, this model reproduces both the scaling laws of island density and experimental size and spatial distributions of islands. For island growth in the multilayer regime, this phase-field model reproduces mound structures consistent with experimental images concerned. Accurate coarsening and roughening exponents of the mounds are obtained in this model. Compared with atomic models and mean-field models, this model can provide a fine visualized morphology of islands at large space and time scales of practical engineering interests. PMID:14995452

  4. 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. PMID:22060323

  5. Linear radiation model for phase of thermal emission spectroscopy

    NASA Astrophysics Data System (ADS)

    Bennett, Ted D.; Yu, Fengling

    2005-11-01

    A linear radiation model is developed that overcomes the analytical complexity in phase of thermal emission spectroscopy. It is shown that the linear radiation model can result in a simple algebraic relation between the phase of thermal emission and four coating properties, enabling these properties to be determined by nonlinear regression analysis of experimental measurements. Suitability of the linear radiation model to various measurement conditions is explored, and the model is applied to the phase of thermal emission measurements performed on a thermal barrier coating.

  6. Stir bar sorptive extraction polar coatings for the determination of chlorophenols and chloroanisoles in wines using gas chromatography and mass spectrometry.

    PubMed

    Cacho, Juan Ignacio; Campillo, Natalia; Viñas, Pilar; Hernández-Córdoba, Manuel

    2014-01-01

    The simultaneous determination of 14 chlorophenols (CPs) and chloroanisoles (CAs) in wine samples is carried out using stir bar sorptive extraction (SBSE) with thermal desorption and gas chromatography-mass spectrometry (TD-GC-MS), evaluating the preconcentration efficiency of two different polar extracting phases, ethylene glycol-silicone (EG-Silicone) copolymer and polyacrylate, which have recently become commercially marketed. The influence of several extraction variables on the preconcentration capacity of these two novel coatings was tested, as well as the variables affecting the thermal desorption step. The EG-Silicone extraction phase provided the best results, since it allowed the simultaneous preconcentration of both species the non-polar CAs, due to the silicone base, and the polar CPs, because of the ethylene glycol polymer. Consequently, under the finally selected conditions, CPs were determined without any derivatization step, reaching detection limits in the 0.3-1.4 ng L(-1) range, depending on the compound. For CAs the detection limits ranged from 0.2 to 0.5 ng L(-1), with good precision and recovery. Five CAs and three CPs were found in several analyzed wines, some of which can be regarded as defective considering their contents in 2,4,6-TCA and 2,6-DCA. PMID:24274267

  7. 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.

  8. 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.

  9. Modeling the Listeria innocua micropopulation lag phase and its variability.

    PubMed

    Aguirre, Juan S; González, Andrea; Ozçelik, Nicem; Rodríguez, María R; García de Fernando, Gonzalo D

    2013-06-01

    Listeria innocua micropopulation lag phase and its variability have been modeled as a function of growth temperature, intensity of heat stress, and the number of surviving cells initiating growth. Micropopulation lag phases were found to correlate negatively with inoculum size and growth temperature and positively with heat shock intensity. Validation of the models using experimental milk samples indicated that the average lag phase duration predicted is shorter and more variable than the observed, meaning that they should be considered safe for risk assessment. Our results suggest that the effect of inoculum size on the population lag phase has both stochastic and physiological components. PMID:23591376

  10. 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.

  11. Stability of smectic phases in the Gay-Berne model

    NASA Astrophysics Data System (ADS)

    de Miguel, Enrique; Martín del Río, Elvira; Blas, Felipe J.

    2004-12-01

    We present a detailed computer simulation study of the phase behavior of the Gay-Berne liquid crystal model with molecular anisotropy parameter κ=4.4. According to previous investigations: (i) this model exhibits isotropic (I), smectic-A (Sm-A), and smectic-B (Sm-B) phases at low pressures, with an additional nematic (N) phase between the I and Sm-A phases at sufficiently high pressures; (ii) the range of stability of the Sm-A phase turns out to be essentially constant when varying the pressure, whereas other investigations seem to suggest a pressure-dependent Sm-A range; and (iii) the range of stability of the Sm-B phase remains unknown, as its stability with respect to the crystal phase has not been previously considered. The results reported here do show that the Sm-A phase is stable over a limited pressure range, and so it does not extend to arbitrarily low or high pressures. This is in keeping with previous investigations of the effect of molecular elongation on the phase behavior of Gay-Berne models. A detailed study of the melting transition at various pressures shows that the low-temperature crystalline phase melts into an isotropic liquid at very low pressures, and into a nematic liquid at very high pressures. At intermediate pressures, the crystal melts into a Sm-A liquid and no intermediate Sm-B phase is observed. On the basis of this and previous investigations, the reported Sm-B phase for Gay-Berne models appears to be a molecular solid rather than a smectic liquid phase.

  12. Stability of smectic phases in the Gay-Berne model.

    PubMed

    de Miguel, Enrique; Martín del Río, Elvira; Blas, Felipe J

    2004-12-01

    We present a detailed computer simulation study of the phase behavior of the Gay-Berne liquid crystal model with molecular anisotropy parameter kappa=4.4. According to previous investigations: (i) this model exhibits isotropic (I), smectic-A (Sm-A), and smectic-B (Sm-B) phases at low pressures, with an additional nematic (N) phase between the I and Sm-A phases at sufficiently high pressures; (ii) the range of stability of the Sm-A phase turns out to be essentially constant when varying the pressure, whereas other investigations seem to suggest a pressure-dependent Sm-A range; and (iii) the range of stability of the Sm-B phase remains unknown, as its stability with respect to the crystal phase has not been previously considered. The results reported here do show that the Sm-A phase is stable over a limited pressure range, and so it does not extend to arbitrarily low or high pressures. This is in keeping with previous investigations of the effect of molecular elongation on the phase behavior of Gay-Berne models. A detailed study of the melting transition at various pressures shows that the low-temperature crystalline phase melts into an isotropic liquid at very low pressures, and into a nematic liquid at very high pressures. At intermediate pressures, the crystal melts into a Sm-A liquid and no intermediate Sm-B phase is observed. On the basis of this and previous investigations, the reported Sm-B phase for Gay-Berne models appears to be a molecular solid rather than a smectic liquid phase. PMID:15634073

  13. MONA: An accurate two-phase well flow model based on phase slippage

    SciTech Connect

    Asheim, H.

    1984-10-01

    In two phase flow, holdup and pressure loss are related to interfacial slippage. A model based on the slippage concept has been developed and tested using production well data from Forties, the Ekofisk area, and flowline data from Prudhoe Bay. The model developed turned out considerably more accurate than the standard models used for comparison.

  14. 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.

  15. 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…

  16. Entanglement driven phase transitions in spin-orbital models

    NASA Astrophysics Data System (ADS)

    You, Wen-Long; Oleś, Andrzej M.; Horsch, Peter

    2015-08-01

    To demonstrate the role played by the von Neumann entropy (vNE) spectra in quantum phase transitions we investigate the one-dimensional anisotropic SU(2)\\otimes {XXZ} spin-orbital model with negative exchange parameter. In the case of classical Ising orbital interactions we discover an unexpected novel phase with Majumdar-Ghosh-like spin-singlet dimer correlations triggered by spin-orbital entanglement (SOE) and having k=π /2 orbital correlations, while all the other phases are disentangled. For anisotropic XXZ orbital interactions both SOE and spin-dimer correlations extend to the antiferro-spin/alternating-orbital phase. This quantum phase provides a unique example of two coupled order parameters which change the character of the phase transition from first-order to continuous. Hereby we have established the vNE spectral function as a valuable tool to identify the change of ground state degeneracies and of the SOE of elementary excitations in quantum phase transitions.

  17. 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.

  18. Phase Structure of the Random Zq Models in 2D

    NASA Astrophysics Data System (ADS)

    Sasamoto, T.; Nishimori, H.

    We discuss the phase diagram of the random Zq models in two dimensions. It is argued that, when q is large enough, there exist three phases in the phase diagram with two axes being the temperature and the strength of randomness. Our conlusions are derived based on the application of the duality arguments for random systems, which have been formulated recently by Maillard et al.

  19. 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.

  20. Electrochemical phase formation: classical and atomistic theoretical models.

    PubMed

    Milchev, Alexander

    2016-08-01

    The process of electrochemical phase formation at constant thermodynamic supersaturation is considered in terms of classical and atomistic nucleation theories. General theoretical expressions are derived for important thermodynamic and kinetic quantities commenting also upon the correlation between the existing theoretical models and experimental results. Progressive and instantaneous nucleation and growth of multiple clusters of the new phase are briefly considered, too. PMID:27108683

  1. Effective property models for homogeneous two-phase flows

    SciTech Connect

    Awad, M.M.; Muzychka, Y.S.

    2008-10-15

    Using an analogy between thermal conductivity of porous media and viscosity in two-phase flow, new definitions for two-phase viscosity are proposed. These new definitions satisfy the following two conditions: namely (i) the two-phase viscosity is equal to the liquid viscosity at the mass quality = 0% and (ii) the two-phase viscosity is equal to the gas viscosity at the mass quality = 100%. These new definitions can be used to compute the two-phase frictional pressure gradient using the homogeneous modeling approach. These new models are assessed using published experimental data of two-phase frictional pressure gradient in circular pipes, minichannels and microchannels in the form of Fanning friction factor (f{sub m}) versus Reynolds number (Re{sub m}). The published data include different working fluids such as R-12, R-22, argon (R740), R717, R134a, R410A and propane (R290) at different diameters and different saturation temperatures. Models are assessed on the basis minimizing the root mean square error (e{sub RMS}). It is shown that these new definitions of two-phase viscosity can be used to analyze the experimental data of two-phase frictional pressure gradient in circular pipes, minichannels and microchannels using simple friction models. (author)

  2. Thermodynamics and phase transitions in the Overhauser model

    NASA Astrophysics Data System (ADS)

    Duffield, N. G.; Pulé, J. V.

    1989-01-01

    We 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, we compare the thermodynamics of the quasi-spin and full-trace BCS models. The results are identical up to a temperature rescaling.

  3. 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.

  4. A model for heterogeneous materials including phase transformations

    SciTech Connect

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

    2005-04-15

    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.

  5. 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.

  6. Information geometry and quantum phase transitions in the Dicke model.

    PubMed

    Dey, Anshuman; Mahapatra, Subhash; Roy, Pratim; Sarkar, Tapobrata

    2012-09-01

    We study information geometry of the Dicke model, in the thermodynamic limit. The scalar curvature R of the Riemannian metric tensor induced on the parameter space of the model is calculated. We analyze this both with and without the rotating wave approximation, and show that the parameter manifold is smooth even at the phase transition, and that the scalar curvature is continuous across the phase boundary. PMID:23030896

  7. 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)

  8. 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.

  9. Modelling of phase diagrams of nanoalloys with complex metallic phases: application to Ni-Sn.

    PubMed

    Kroupa, A; Káňa, T; Buršík, J; Zemanová, A; Šob, M

    2015-11-14

    A method for modelling of size-dependent phase diagrams was developed by combining the semiempirical CALPHAD method and ab initio calculations of surface stresses for intermetallic phases. A novel approach was devised for the calculation of surface energy, free of systematic errors from the selection of different parameters of the software (e.g. number of the k-points) and for handling layered structures and off-stoichiometric slabs. Our approach allows the determination of complex size-dependent phase diagrams of systems with intermetallic phases, which was not possible up to now. The method was verified for the modelling of the phase diagram of the Ni-Sn system and basic comparison with rare experimental results was shown. There is reasonable agreement between the calculated and experimental results. The modelling of size-dependent phase diagrams of real systems allows the prediction of phase equilibria existing in nanosystems and possible changes in material properties. There is a need for such knowledge and the existence of reliable data for simpler systems is crucial for further application of this approach. This should motivate future experimental work. PMID:25824490

  10. 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

  11. 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.

  12. 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.

  13. Order of lipid phases in model and plasma membranes

    PubMed Central

    Kaiser, Hermann-Josef; Lingwood, Daniel; Levental, Ilya; Sampaio, Julio L.; Kalvodova, Lucie; Rajendran, Lawrence; Simons, Kai

    2009-01-01

    Lipid rafts are nanoscopic assemblies of sphingolipids, cholesterol, and specific membrane proteins that contribute to lateral heterogeneity in eukaryotic membranes. Separation of artificial membranes into liquid-ordered (Lo) and liquid-disordered phases is regarded as a common model for this compartmentalization. However, tight lipid packing in Lo phases seems to conflict with efficient partitioning of raft-associated transmembrane (TM) proteins. To assess membrane order as a component of raft organization, we performed fluorescence spectroscopy and microscopy with the membrane probes Laurdan and C-laurdan. First, we assessed lipid packing in model membranes of various compositions and found cholesterol and acyl chain dependence of membrane order. Then we probed cell membranes by using two novel systems that exhibit inducible phase separation: giant plasma membrane vesicles [Baumgart et al. (2007) Proc Natl Acad Sci USA 104:3165–3170] and plasma membrane spheres. Notably, only the latter support selective inclusion of raft TM proteins with the ganglioside GM1 into one phase. We measured comparable small differences in order between the separated phases of both biomembranes. Lateral packing in the ordered phase of giant plasma membrane vesicles resembled the Lo domain of model membranes, whereas the GM1 phase in plasma membrane spheres exhibited considerably lower order, consistent with different partitioning of lipid and TM protein markers. Thus, lipid-mediated coalescence of the GM1 raft domain seems to be distinct from the formation of a Lo phase, suggesting additional interactions between proteins and lipids to be effective. PMID:19805351

  14. Characterization of topological phases in the compass ladder model.

    PubMed

    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 Z2 × Z2 symmetry, and a topologically-trivial Z2-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 Z2-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. PMID:27023290

  15. 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. PMID:26871191

  16. 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.

  17. Floquet Weyl phases in a three-dimensional network model

    NASA Astrophysics Data System (ADS)

    Wang, Hailong; Zhou, Longwen; Chong, Y. D.

    2016-04-01

    We study the topological properties of three-dimensional (3D) Floquet band structures, which are defined using unitary evolution matrices rather than Hamiltonians. Previously, two-dimensional band structures of this sort have been shown to exhibit anomalous topological behaviors, such as topologically nontrivial zero-Chern-number phases. We show that the band structure of a 3D network model can exhibit Weyl phases, which feature "Fermi arc" surface states like those found in Weyl semimetals. Tuning the network's coupling parameters can induce transitions between Weyl phases and various topologically distinct gapped phases. We identify a connection between the topology of the gapped phases and the topology of Weyl point trajectories in k space. The model is feasible to realize in custom electromagnetic networks, where the Weyl point trajectories can be probed by scattering parameter measurements.

  18. Phase Diagram of the Bose Hubbard Model with Weak Links

    NASA Astrophysics Data System (ADS)

    Hettiarachchilage, Kalani; Rousseau, Valy; Tam, Ka-Ming; Moreno, Juana; Jarrell, Mark; Sheehy, Daniel

    2012-02-01

    We study the ground state phase diagram of strongly interacting ultracold Bose gas in a one-dimensional optical lattice with a tunable weak link, by means of Quantum Monte Carlo simulation. This model contains an on-site repulsive interaction (U) and two different near-neighbor hopping terms, J and t, for the weak link and the remainder of the chain, respectively. We show that by reducing the strength of J, a novel intermediate phase develops which is compressible and non-superfluid. This novel phase is identified as a Normal Bose Liquid (NBL) which does not appear in the phase diagram of the homogeneous bosonic Hubbard model. Further, we find a linear variation of the phase boundary of Normal Bose Liquid (NBL) to SuperFluid (SF) as a function of the strength of the weak link. These results may provide a new path to design advanced atomtronic devices in the future.

  19. Stir bar sorptive extraction with gas chromatography-mass spectrometry for the determination of resveratrol, piceatannol and oxyresveratrol isomers in wines.

    PubMed

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

    2013-11-01

    A simple and highly sensitive procedure based on stir bar sorptive extraction coupled to gas chromatography-mass spectrometry by means of a thermal desorption unit (SBSE-TD-GC-MS) has been optimized for the determination of cis/trans isomers of resveratrol, piceatannol and oxyresveratrol in wine samples. Quantification of the cis-isomers was carried out by generating the standards from the corresponding trans-species once they had been preconcentrated on the SBSE extracting phase. The optimization of the acetylation derivatization, SBSE extraction and thermal desorption steps was investigated using Plackett-Burman designs, taking into account the high number of variables to be considered. The use of bisphenol F as internal standard allowed quantification of the samples against aqueous standards. Repeatability, expressed as relative standard deviation of 10 successive analyses was between 5% and 9%, confirming the high precision attained under the optimized conditions. Satisfactory recovery values of between 79% and 109% were obtained for spiked samples in the 0.2-1.0 μgL(-1) concentration range, depending on the compound. The main compound determined in the analyzed samples was trans-resveratrol, with concentrations in the range of 3-230 μgL(-1), depending on the type of wine. PMID:24075014

  20. An automated flow injection system for metal determination by flame atomic absorption spectrometry involving on-line fabric disk sorptive extraction technique.

    PubMed

    Anthemidis, A; Kazantzi, V; Samanidou, V; Kabir, A; Furton, K G

    2016-08-15

    A novel flow injection-fabric disk sorptive extraction (FI-FDSE) system was developed for automated determination of trace metals. The platform was based on a minicolumn packed with sol-gel coated fabric media in the form of disks, incorporated into an on-line solid-phase extraction system, coupled with flame atomic absorption spectrometry (FAAS). This configuration provides minor backpressure, resulting in high loading flow rates and shorter analytical cycles. The potentials of this technique were demonstrated for trace lead and cadmium determination in environmental water samples. The applicability of different sol-gel coated FPSE media was investigated. The on-line formed complex of metal with ammonium pyrrolidine dithiocarbamate (APDC) was retained onto the fabric surface and methyl isobutyl ketone (MIBK) was used to elute the analytes prior to atomization. For 90s preconcentration time, enrichment factors of 140 and 38 and detection limits (3σ) of 1.8 and 0.4μgL(-1) were achieved for lead and cadmium determination, respectively, with a sampling frequency of 30h(-1). The accuracy of the proposed method was estimated by analyzing standard reference materials and spiked water samples. PMID:27260436

  1. 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). PMID:24252650

  2. Topological phase transitions in the gauged BPS baby Skyrme model

    NASA Astrophysics Data System (ADS)

    Adam, C.; Naya, C.; Romanczukiewicz, T.; Sanchez-Guillen, J.; Wereszczynski, A.

    2015-05-01

    We demonstrate that the gauged BPS baby Skyrme model with a double vacuum potential allows for phase transitions from a non-solitonic to a solitonic phase, where the latter corresponds to a ferromagnetic liquid. Such a transition can be generated by increasing the external pressure P or by turning on an external magnetic field H. As a consequence, the topological phase where gauged BPS baby skyrmions exist, is a higher density phase. For smaller densities, obtained for smaller values of P and H, a phase without solitons is reached. We find the critical line in the P, H parameter space. Furthermore, in the soliton phase, we find the equation of state for the baby skyrmion matter V = V( P,H) at zero temperature, where V is the "volume", i.e., area of the solitons.

  3. Single-phase-field model of stepped surfaces

    NASA Astrophysics Data System (ADS)

    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.

  4. The KM phase in semi-realistic heterotic orbifold models

    SciTech Connect

    Giedt, Joel

    2000-07-05

    In string-inspired semi-realistic heterotic orbifolds models with an anomalous U(1){sub X},a nonzero Kobayashi-Masakawa (KM) phase is shown to arise generically from the expectation values of complex scalar fields, which appear in nonrenormalizable quark mass couplings. Modular covariant nonrenormalizable superpotential couplings are constructed. A toy Z{sub 3} orbifold model is analyzed in some detail. Modular symmetries and orbifold selection rules are taken into account and do not lead to a cancellation of the KM phase. We also discuss attempts to obtain the KM phase solely from renormalizable interactions.

  5. 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.

  6. 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.

  7. 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. PMID:26274309

  8. Phase Separation of Superconducting Phases in the Penson-Kolb-Hubbard Model

    NASA Astrophysics Data System (ADS)

    Jerzy Kapcia, Konrad; Czart, Wojciech Robert; Ptok, Andrzej

    2016-04-01

    In this paper, we determine the phase diagrams (for T = 0 as well as T > 0) of the Penson-Kolb-Hubbard model for two dimensional square lattice within Hartree-Fock mean-field theory focusing on an investigation of superconducting phases and on a possibility of the occurrence of the phase separation. We obtain that the phase separation, which is a state of coexistence of two different superconducting phases (with s- and η-wave symmetries), occurs in definite ranges of the electron concentration. In addition, increasing temperature can change the symmetry of the superconducting order parameter (from η-wave into s-wave). The system considered exhibits also an interesting multicritical behaviour including bicritical points. The relevance of the results to experiments for real materials is also discussed.

  9. 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.

  10. Discrimination of truffle fruiting body versus mycelial aromas by stir bar sorptive extraction.

    PubMed

    Splivallo, Richard; Bossi, Simone; Maffei, Massimo; Bonfante, Paola

    2007-10-01

    Stir bar sorptive extraction (SBSE) was applied in head space mode (HS), coupled with GC/MS, to compare the aroma profile of three truffle species. A total of 119 volatile organic compounds (VOCs) were identified from the fruiting bodies, of which 70 were not yet described in truffles and 60 in fungi. VOCs profile showed a high intra- and inter-specific variability, with alcohols and sulfur compounds dominating the HS of Tuber borchii and, alcohols, aldehydes and aromatic compounds the HS of T. melanosporum and T. indicum. Despite these variations, eight VOCs markers could be identified allowing the discrimination of the three species. Additionally, T. borchii and T. melanosporum both distinguished themselves from T. indicum due to higher aroma content and larger variety of sulfur containing compounds. Mycelial VOCs production was also investigated under two cultural conditions and led to the identification of eight VOCs. On one side, seven of them were also detected in the fruiting body, confirming their mycelial origin. On the other side, the total absence of some class of compounds (i.e. sulfur) in the mycelium raises questions about their origins in the fruiting bodies and confirms deep metabolic changes between the reproductive (fruiting body) and vegetative (mycelium) stages. PMID:17574637

  11. 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. PMID:26851451

  12. Development of vial wall sorptive extraction and its application to determination of progesterone in human serum.

    PubMed

    Kawaguchi, Migaku; Fujii, Shin-ichiro; Itoh, Nobuyasu; Ito, Rie; Nakazawa, Hiroyuki; Takatsu, Akiko

    2009-10-30

    A novel sample preparation method, vial wall sorptive extraction (VWSE), which uses a vial whose internal wall is coated with polydimethylsiloxane (PDMS), was developed. The method was applied to the determination of progesterone in human serum sample. Human serum sample (0.5 mL) spiked with progesterone-13C2 was pipetted into the VWSE device and vortex mixing was performed for 30 min. Then, the serum sample was removed and the vial rinsed with purified water. Fifty microliter of methanol as liquid desorption (LD) solvent was pipetted into the VWSE device and vortex mixing was performed for 10 min. Then, the extract was analyzed by liquid chromatography-tandem mass spectrometry (LC-MS/MS). The correlation coefficient (r) of the calibration curve over the concentration range of 0.5-200 ng mL(-1) was 0.999. The limit of detection (LOD) and the limit of quantification (LOQ) were 0.1 and 0.5 ng mL(-1), respectively. The relative recoveries were 97.9% (RSD: 4.4%, n=6) and 102.8% (RSD: 1.1%, n=6) for progesterone spiked at 5 and 50 ng mL(-1), respectively. This simple, accurate, sensitive, and selective analytical method is applicable to the trace analysis of a minute amount of sample. PMID:19345370

  13. 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. PMID:26165516

  14. 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.

  15. Phase diagram of the disordered Bose-Hubbard model

    SciTech Connect

    Gurarie, V.; Pollet, L.; Prokof'ev, N. V.; Svistunov, B. V.; Troyer, M.

    2009-12-01

    We establish the phase diagram of the disordered three-dimensional Bose-Hubbard model at unity filling which has been controversial for many years. The theorem of inclusions, proven by Pollet et al. [Phys. Rev. Lett. 103, 140402 (2009)] states that the Bose-glass phase always intervenes between the Mott insulating and superfluid phases. Here, we note that assumptions on which the theorem is based exclude phase transitions between gapped (Mott insulator) and gapless phases (Bose glass). The apparent paradox is resolved through a unique mechanism: such transitions have to be of the Griffiths type when the vanishing of the gap at the critical point is due to a zero concentration of rare regions where extreme fluctuations of disorder mimic a regular gapless system. An exactly solvable random transverse field Ising model in one dimension is used to illustrate the point. A highly nontrivial overall shape of the phase diagram is revealed with the worm algorithm. The phase diagram features a long superfluid finger at strong disorder and on-site interaction. Moreover, bosonic superfluidity is extremely robust against disorder in a broad range of interaction parameters; it persists in random potentials nearly 50 ({exclamation_point}) times larger than the particle half-bandwidth. Finally, we comment on the feasibility of obtaining this phase diagram in cold-atom experiments, which work with trapped systems at finite temperature.

  16. 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 .

  17. 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

  18. Phase-Field Modeling of Elasticity, Plasticity, and Phase Segregation in Binary Heteroepitaxial Film Growth

    NASA Astrophysics Data System (ADS)

    Berry, Joel; Elder, Ken; Provatas, Nikolas

    2004-03-01

    A continuum phase field model, adapted from the Phase Field Crystals (PFC) model [1], is applied to the study of strained binary heteroepitaxial systems, with emphasis given to the investigation of 2-D species segregation during liquid phase film growth. In addition to (1) phase segregation, it is shown that this model is capable of incorporating (2) surface morphological evolution and (3) defect nucleation and propagation, as well as the interactions of these three phenomena, over all primary epitaxial growth regimes. Additional highlights of the model include consideration of composition-dependent elastic moduli, differing species mobilities, and mass transport within the bulk film. The spatial nature of the phase segregation and its interaction with film surface morphology and defect nucleation are investigated as functions of various material and process parameters. In particular, the interaction between film surface morphology and compositional segregation is investigated, with attention given to its influence on the asymmetry observed in critical thickness between compressive and tensile strains. [1] K.R. Elder, M. Katakowski, M. Haataja, and M. Grant, Physical Review Letters 88, 245701 (2002).

  19. Phase diagram of the two-dimensional extended Hubbard model

    NASA Astrophysics Data System (ADS)

    Onari, Seiichiro; Arita, Ryotaro; Aoki, Hideo; Kuroki, Kazuhiko

    2004-03-01

    In order to explore how superconductivity arises when charge fluctuations and spin fluctuations coexist, we have obtained a phase diagram against the off-site repulsion V and charge density n for the extended, repulsive Hubbard model on the square lattice with the fluctuation exchange approximation. We have found the existence of (i) a quantum phase transition between d_xy and d_x^2-y^2 pairing symmetries, (ii) f-pairing phase in between the d_x^2-y^2 and CDW phases for intermediate 0.5phase diagram". All these are consequences of the structure in the charge and spin susceptibilities, which can have peaks habitating at common or segregated positions in k space.

  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. A multi-scale strength model with phase transformation

    NASA Astrophysics Data System (ADS)

    Barton, Nathan; Arsenlis, Athanasios; Rhee, Moono; Marian, Jaime; Bernier, Joel V.; Tang, Meijie; Yang, Lin

    2012-03-01

    We present a multi-scale strength model that includes phase transformation. In each phase, strength depends on pressure, strain rate, temperature, and evolving dislocation density descriptors. A donor cell type of approach is used for the transfer of dislocation density between phases. While the shear modulus can be modeled as smooth through the BCC to rhombohedral transformation in vanadium, the multi-phase strength model predicts abrupt changes in the material strength due to changes in dislocation kinetics. In the rhombohedral phase, the dislocation density is decomposed into populations associated with short and long Burgers vectors. Strength model construction employs an information passing paradigm to span from the atomistic level to the continuum level. Simulation methods in the overall hierarchy include density functional theory, molecular statics, molecular dynamics, dislocation dynamics, and continuum based approaches. We demonstrate the behavior of the model through simulations of Rayleigh Taylor instability growth experiments of the type used to assess material strength at high pressure and strain rate.

  3. A multi-scale strength model with phase transformation

    NASA Astrophysics Data System (ADS)

    Barton, N.; Arsenlis, A.; Rhee, M.; Marian, J.; Bernier, J.; Tang, M.; Yang, L.

    2011-06-01

    We present a multi-scale strength model that includes phase transformation. In each phase, strength depends on pressure, strain rate, temperature, and evolving dislocation density descriptors. A donor cell type of approach is used for the transfer of dislocation density between phases. While the shear modulus can be modeled as smooth through the BCC to rhombohedral transformation in vanadium, the multi-phase strength model predicts abrupt changes in the material strength due to changes in dislocation kinetics. In the rhombohedral phase, the dislocation density is decomposed into populations associated with short and long Burgers vectors. Strength model construction employs an information passing paradigm to span from the atomistic level to the continuum level. Simulation methods in the overall hierarchy include density functional theory, molecular statics, molecular dynamics, dislocation dynamics, and continuum based approaches. We demonstrate the behavior of the model through simulations of Rayleigh Taylor instability growth experiments of the type used to assess material strength at high pressure and strain rate. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344 (LLNL-ABS-464695).

  4. A phase-field model of island growth in epitaxy

    NASA Astrophysics Data System (ADS)

    Liu, Bang-Gui

    2004-03-01

    A phase-field model was proposed to simulate nucleation and growth of islands in epitaxy. In addition to local density of adatoms, a local phase-field variable, varying in the real space, is introduced to describe the epitaxial islands. Evolution of this phase field is determined by a time-dependent Ginzburg-Landau-like equation coupled to a diffusive transport equation of adatoms. When applied to nucleation and growth of islands in the submonolayer regime, this model reproduces both the scaling laws of island density and experimental size and spatial distributions of islands. For island growth in the multilayer regime, this phase-field model reproduces mound structures consistent with experimental images concerned. Accurate coarsening and roughening exponents of the mounds are obtained in this model. Compared with atomic models and mean-field models, this model can provide a fine visualized morphology of islands at large space and time scales of practical engineering interests. Reference: Yan-Mei Yu and Bang-Gui Liu, Phys Rev E (accepted Dec 2003).

  5. 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.

  6. 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

  7. Protein crystals on phase-separating model membranes

    NASA Astrophysics Data System (ADS)

    Manley, Suliana; Horton, Margaret; Leszczynski, Szymon; Gast, Alice

    2006-03-01

    We study the interplay between the crystallization of proteins tethered to membranes and separation within the membranes of giant unilamellar vesicles (GUVs) composed of DOPC, sphingomyelin (SM), and cholesterol. These model membranes phase separate into coexisting liquid domains below a miscibility transition temperature. This phase separation captures some aspects of the formation of lipid rafts in cell membranes and demonstrates the influence of membrane composition on raft formation. Real cell membranes have a much more complicated structure. There are additional physical constraints present in cell membranes, such as their attachment to the cytoskeleton and the presence of membrane bound proteins. The self-association of membrane proteins can influence the membrane phase behavior. We begin to investigate these effects on model tethered protein- loaded membranes by incorporating a small amount of biotin-X- DPPE into our GUVs. The biotinylated lipid partitions into a cholesterol-poor phase; thus, streptavidin binds preferentially to one of the membrane phases. As streptavidin assembles to form crystalline domains, it restricts the membrane mobility. We examine the effect of this protein association on lipid phase separation, as well as the effect of the lipid phase separation on the crystallization of the tethered proteins.

  8. Passive fathometer reflector identification with phase shift modeling.

    PubMed

    Michalopoulou, Zoi-Heleni; Gerstoft, Peter

    2016-07-01

    In passive fathometer processing, the presence of wavelets in the estimate of the medium's Green's function corresponds to the location of reflectors in the seabed; amplitudes are related to seabed properties. Bayesian methods have been successful in identifying reflectors that define layer interfaces. Further work, however, revealed that phase shifts are occasionally present in the wavelets and hinder accurate layer identification for some reflectors. With a Gibbs sampler that computes probability densities of reflector depths, strengths of the reflections, and wavelet phase shifts, the significance of phase shift modeling in successful estimation of reflectors and their strengths is demonstrated. PMID:27475201

  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 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.

  12. Phase-Field Modeling of Lipid Vesicles With Pores

    NASA Astrophysics Data System (ADS)

    Seifi, Saman; Salac, David

    2013-11-01

    The formation and annihilation of pores in a lipid vesicle membrane is critical to a number of biotechnologies, such as drug delivery. Previous models of vesicle behavior have ignored the influence of topological changes in the vesicle membrane. Here the entire Helfrich model of a vesicle membrane is considered. Topological changes in the vesicle membrane, such as the formation of a pore, are captured through the use of an embedded phase-field model. The numerical method and sample results will be presented.

  13. 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.

  14. 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.

  15. Phase diagram of a model of the protein amelogenin.

    PubMed

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

    2016-08-28

    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. PMID:27586954

  16. 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

  17. The Influence of Glass Leachate on the Hydraulic, Physical, Mineralogical and Sorptive Properties of Hanford Sediment

    SciTech Connect

    Kaplan, Daniel I.; Serne, R. Jeffrey; Schaef, Herbert T.; Lindenmeier, Clark W.; Parker, Kent E.; Owen, Antionette T.; McCready, David E.; Young, James S.

    2003-08-26

    The Immobilized Low Activity Waste (ILAW) generated from the Hanford Site will be disposed of in a vitrified form. It is expected that leachate from the vitrified waste will have a high pH and high ionic strength. The objective of this study was to determine the influence of glass leachate on the hydraulic, physical, mineralogical, and sorptive properties of Hanford sediments. Our approach was to put solutions of NaOH, a simplified surrogate for glass leachate, in contact with quartz sand, a simplified surrogate for the Hanford subsurface sediment, and Warden soil, an actual Hanford sediment. Following contact with three different concentrations of sodium hydroxide solutions, changes in hydraulic conductivity, porosity, moisture retention, mineralogy, aqueous chemistry, and soil-radionuclide distribution coefficients were determined. Under chemical conditions approaching the most caustic glass leachate conditions predicted in the near-field of the ILAW disposal site, approximated by 0.3 M NaOH, significant changes in mineralogy were observed. The clay minerals of the Hanford sediment evidenced the greatest dissolution thereby increasing the relative proportions of the more resistant minerals, e.g., quartz, feldspar, and calcite, in the remaining mass. Some re-precipitation of solids (mostly amorphous gels) was observed after caustic contact with both solids; these precipitates increased the moisture retention in both sediments, likely because of water retained within the gel coatings. The hydraulic conductivities were slightly lower but, because of experimental artifacts, these reductions should not be considered significant. Thus, there does not seem to be large differences in the hydraulic properties of the quartz sand or Warden silt loam soil after 192 days of contact with caustic fluids similar to glass leachate. The long term projected impact of the increased moisture retention has not been evaluated but likely will not make past simplified performance

  18. 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. PMID:24905077

  19. 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.

  20. 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.

  1. Quantum phase transitions in the Fermi-Bose Hubbard model

    SciTech Connect

    Carr, L.D.; Holland, M.J.

    2005-09-15

    We propose a multiband Fermi-Bose Hubbard model with on-site fermion-boson conversion and general filling factor in three dimensions. Such a Hamiltonian models an atomic Fermi gas trapped in a lattice potential and subject to a Feshbach resonance. We solve this model in the two-state approximation for paired fermions at zero temperature. The problem then maps onto a coupled Heisenberg spin model. In the limit of large positive and negative detuning, the quantum phase transitions in the Bose Hubbard and paired-Fermi Hubbard models are correctly reproduced. Near resonance, the Mott states are given by a superposition of the paired-fermion and boson fields and the Mott-superfluid borders go through an avoided crossing in the phase diagram.

  2. 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.

  3. Envelope, phase, and narrow-band models of sea waves

    SciTech Connect

    Tayfun, A. ); Lo, J.M. )

    1989-09-01

    Two alternate sets of definitions for the wave envelope and phase which follow from a representation of random wave forms are compared. Theoretical constraints implied by these representations, criteria regarding the selection of certain characteristic frequencies, and whether such representations permit generalization to nonlinear models of sea waves are examined in detail. In particular, the possibility of extending the representation to nonlinear waves is explored in terms of a simple conceptual model, which can be used to predict some specific effects of nonlinearities on the wave envelope and phase.

  4. 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.

  5. A Phase-Field Model for Grain Growth

    SciTech Connect

    Chen, L.Q.; Fan, D.N.; Tikare, V.

    1998-12-23

    A phase-field model for grain growth is briefly described. In this model, a poly-crystalline microstructure is represented by multiple structural order parameter fields whose temporal and spatial evolutions follow the time-dependent Ginzburg-Landau (TDGL) equations. Results from phase-field simulations of two-dimensional (2D) grain growth will be summarized and preliminary results on three-dimensional (3D) grain growth will be presented. The physical interpretation of the structural order parameter fields and the efficient and accurate semi-implicit Fourier spectral method for solving the TDGL equations will be briefly discussed.

  6. Biaxial nematic phase in model bent-core systems.

    PubMed

    Grzybowski, Piotr; Longa, Lech

    2011-07-01

    We determine the bifurcation phase diagrams with isotropic (I), uniaxial (N(U)) and biaxial (N(B)) 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-N(B) 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. PMID:21797641

  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. 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.

  9. 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.

  10. Phase transitions in a dynamic model of neural networks

    NASA Astrophysics Data System (ADS)

    Shim, G. M.; Choi, M. Y.; Kim, D.

    1991-01-01

    A dynamic model for neural networks that explicitly takes into account the existence of several time scales without discretizing the time is studied analytically via the use of path integrals. The maximum capacity of the network is found to be that of the Hopfield model divided by 1+a2, with a the ratio of the refractory period to the action-potential duration. We obtain the phase diagram as a function of a, the capacity, and the temperature. The overall phase diagram is rich in structure, exhibiting first-order transitions as well as continuous ones.

  11. Modeling of Nickel Hydroxide Electrode Containing Multiple Phases

    NASA Technical Reports Server (NTRS)

    Timmerman, P.; Ratnakumar, B. V.; Di Stefano, S.

    1996-01-01

    Mathematical models of alkaline rechargeable nickel cell systems (e.g., Ni-Cd, Ni-H(sub 2) and Ni-MH) have so far been developed based on the assumption that the active material at Ni electrode exists primarily in a single phase as Beta-NiOOH -- Beta-Ni(OH)(sub 2), despite enough experimental evidence for the second phase, i.e., Gamma-NiOOH -- Alpha-Ni(OH)(sub 2), especially under conditions of extended coverage. Here, we have incorporated the additional couple of Gamma-NiOOH -- Alpha-Ni(OH)(sub 2) into the modeling of the Ni electrode.

  12. Investigation of Molecular Marker Lipids in Alpine Ice Cores Via Stir Bar Sorptive Extraction

    NASA Astrophysics Data System (ADS)

    Makou, M. C.; Eglinton, T. I.; Thompson, L. G.; Hughen, K. A.

    2005-12-01

    Recently developed analytical techniques were employed to identify and quantify organic molecular markers trapped in high-altitude ice. While various compounds represent potentially useful proxies for biomass burning, vegetation type, atmospheric circulation, and anthropogenic activity, prior attempts to measure organic compounds in ice cores have typically required large volumes of sample material that are incompatible with generation of high-resolution paleoclimate records. We employed stir bar sorptive extraction (SBSE) and thermal desorption (TD), coupled with gas chromatography/time-of-flight mass spectrometry (GC/TOF-MS), to examine the organic content of small quantities (≤ 30 ml) of ice. To test the utility of the approach, post-industrial ice core samples from the Huascarán and Sajama sites (Andes), the Dasuopu and Puruogangri sites (Tibetan Plateau), and Mt. Kilimanjaro (east Africa) were tested. n-Alkanes, n-alkanoic acids, n-alkyl amides and nitriles, polycyclic aromatic hydrocarbons (PAHs), and various diterpenoids were identified in this suite of cores. These marker compounds suggest inputs from biomass burning, fresh vascular plant material, and anthropogenic activities such as fossil fuel combustion. Differences in distributions of the alkyl amide and nitrile homologues between the different sites suggest a predominantly local or regional supply of organic matter. Pre-industrial samples from the Sajama and Puruogangri ice cores were also analyzed in order to assess the character of biomarker assemblages in the absence of anthropogenic contributions and investigate changes in inputs over time. PAHs and diterpenoids, which may result from biomass burning and were observed in the modern Sajama samples, occurred in two Holocene Sajama samples, but not in a last glacial sample. Enhanced inputs of terrestrial vegetation combustion biomarkers were consistent with periods of enhanced aridity in both cores. This study demonstrates the utility of SBSE, TD

  13. 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.

  14. 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.

  15. 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

  16. A two-phase model for smoothly joining disparate growth phases in the macropodid Thylogale billardierii.

    PubMed

    McMahon, Clive R; Buscot, Marie-Jeanne; Wiggins, Natasha L; Collier, Neil; Maindonald, John H; McCallum, Hamish I; Bowman, David M J S

    2011-01-01

    Generally, sigmoid curves are used to describe the growth of animals over their lifetime. However, because growth rates often differ over an animal's lifetime a single curve may not accurately capture the growth. Broken-stick models constrained to pass through a common point have been proposed to describe the different growth phases, but these are often unsatisfactory because essentially there are still two functions that describe the lifetime growth. To provide a single, converged model to age animals with disparate growth phases we developed a smoothly joining two-phase nonlinear function (SJ2P), tailored to provide a more accurate description of lifetime growth of the macropod, the Tasmanian pademelon Thylogale billardierii. The model consists of the Verhulst logistic function, which describes pouch-phase growth--joining smoothly to the Brody function, which describes post-pouch growth. Results from the model demonstrate that male pademelons grew faster and bigger than females. Our approach provides a practical means of ageing wild pademelons for life history studies but given the high variability of the data used to parametrise the second growth phase of the model, the accuracy of ageing of post-weaned animals is low: accuracy might be improved with collection of longitudinal growth data. This study provides a unique, first robust method that can be used to characterise growth over the lifespan of pademelons. The development of this method is relevant to collecting age-specific vital rates from commonly used wildlife management practices to provide crucial insights into the demographic behaviour of animal populations. PMID:22022369

  17. Phase field model for growth of adatom islands

    NASA Astrophysics Data System (ADS)

    Yu, Yan-Mei; Liu, Bang-Gui

    2005-03-01

    We developed a phase-field model for epitaxial growth of 2D/3D adatom islands and self-organized formation of regular nanostripes. A local phase-field variable is introduced to describe adatom islands. The evolution of this phase field is determined by a time-dependent equation coupled to a diffusive transport equation of local adatom density. The limited interlayer diffusion and atomic detachment at steps are included in the model. Applied to real submonolayer epitaxial systems, we reproduce not only the scaling law of the island density but also the experimental size and spatial distribution of the islands. With large coverages of adatoms we obtain not only the 3D mounding islands but also their coarsening and roughening exponents. We explored the self-organized formation of regular arrays of Fe nanostripes on W(110) by the hybrid growth of islands and step flows during the post-deposition annealing. Compared with atomic models and mean-field models, this phase-field model can not only span larger space and time scales while containing the elemental atomic kinetic of epitaxy, but also provide a fine visualized morphology of epitaxial features in 2+1 dimensions. Y. M. Yu and B.-G. Liu, Phys. Rev. E 69, 021601 (2004); Phys. Rev. B 70, 051444 (2004).

  18. 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.

  19. 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.

  20. Topological phase transitions in the golden string-net model.

    PubMed

    Schulz, Marc Daniel; Dusuel, Sébastien; Schmidt, Kai Phillip; Vidal, Julien

    2013-04-01

    We examine the zero-temperature phase diagram of the two-dimensional Levin-Wen string-net model with Fibonacci anyons in the presence of competing interactions. Combining high-order series expansions around three exactly solvable points and exact diagonalizations, we find that the non-Abelian doubled Fibonacci topological phase is separated from two nontopological phases by different second-order quantum critical points, the positions of which are computed accurately. These trivial phases are separated by a first-order transition occurring at a fourth exactly solvable point where the ground-state manifold is infinitely many degenerate. The evaluation of critical exponents suggests unusual universality classes. PMID:25167030

  1. Topological phase boundary in a generalized Kitaev model

    NASA Astrophysics Data System (ADS)

    Da-Ping, Liu

    2016-05-01

    We study the effects of the next-nearest-neighbor hopping and nearest-neighbor interactions on topological phases in a one-dimensional generalized Kitaev model. In the noninteracting case, we define a topological number and calculate exactly the phase diagram of the system. With addition of the next-nearest-neighbor hopping, the change of phase boundary between the topological and trivial regions can be described by an effective shift of the chemical potential. In the interacting case, we obtain the entanglement spectrum, the degeneracies of which correspond to the topological edge modes, by using the infinite time-evolving block decimation method. The results show that the interactions change the phase boundary as adding an effective chemical potential which can be explained by the change of the average number of particles. Project supported by the National Basic Research Program of China (Grant No. 2012CB921704).

  2. 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

  3. Dynamical phase transition in the open Dicke model.

    PubMed

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

    2015-03-17

    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

  4. 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. PMID:24692323

  5. Quantum phase transitions in the Kondo-necklace model

    NASA Astrophysics Data System (ADS)

    Ghassemi, Nader; Hemmatiyan, Shayan; Rahimi Movassagh, Mahsa; Kargarian, Mahdi; Rezakhani, Ali T.; Langari, Abdollah

    2015-03-01

    Kondo-necklace model can describe the magnetic low-energy limit of strongly correlated heavy fermion materials. There exist multiple energy scales in this model corresponding to each phase of the system. Here, we study quantum phase transitions between these different phases, and show the effect of anisotropies in terms of quantum information properties and vanishing energy gap. We employ the perturbative unitary transformations to calculate the energy gap and spin-spin correlations for the model one, two, and three spatial dimensions as well as for the spin ladders. In particular, we show that the method, although being perturbative, can predict the expected quantum critical point by imposing the spontaneous symmetry breaking, which is in good agreement with the results of numerical and Green's function analyses. We also use concurrence, a bipartite entanglement measure, to study the criticality of the model. Absence of singularities in the derivative of the concurrence in 2d and 3d in Kondo-necklace model shows this model has multipartite entanglement. We also discuss the crossover from the one-dimensional to the two-dimensional model via the ladder structure. Sharif University of Technology.

  6. 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.

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

    DOE PAGESBeta

    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

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

    SciTech Connect

    Yeddu, Hemantha Kumar; Lookman, Turab

    2015-03-17

    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. As a result, the variant selection mechanism, i.e. formation of different variants under different stress loading directions, is also nicely captured by our model.

  9. Two-level parabolic model with phase-jump coupling

    NASA Astrophysics Data System (ADS)

    Lehto, J. M. S.; Suominen, K.-A.

    2016-07-01

    We study the coherent dynamics of a two-level parabolic model and ways to enhance population transfer and even to obtain complete population inversion in such models. Motivated by the complete population inversion effect of zero-area pulses found in [Phys. Rev. A 73, 023416 (2006), 10.1103/PhysRevA.73.023416], we consider a scheme where a given coupling function is transformed to a zero-area coupling by performing a phase jump in the middle of the evolution. With a phase-jump coupling, complete population inversion can be achieved with relatively small coupling. In the case of Zener tunneling, complete population inversion is obtained for strong-enough coupling regardless of the height of the tunneling barrier. We also derive a universal formula for the effect of the phase jump.

  10. 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.

  11. 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. PMID:25871200

  12. 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.

  13. PHASE STRUCTURE OF TWISTED EGUCHI-KAWAI MODEL.

    SciTech Connect

    ISHIKAWA,T.; AZEYANAGI, T.; HANADA, M.; HIRATA, T.

    2007-07-30

    We study the phase structure of the four-dimensional twisted Eguchi-Kawai model using numerical simulations. This model is an effective tool for studying SU(N) gauge theory in the large-N limit and provides a nonperturbative formulation of the gauge theory on noncommutative spaces. Recently it was found that its Z{sub n}{sup 4} symmetry, which is crucial for the validity of this model, can break spontaneously in the intermediate coupling region. We investigate in detail the symmetry breaking point from the weak coupling side. Our simulation results show that the continuum limit of this model cannot be taken.

  14. Phase-field model for collective cell migration

    NASA Astrophysics Data System (ADS)

    Najem, Sara; Grant, Martin

    2016-05-01

    We construct a phase-field model for collective cell migration based on a Ginzburg-Landau free-energy formulation. We model adhesion, surface tension, repulsion, coattraction, and polarization, enabling us to follow the cells' morphologies and the effect of their membranes fluctuations on collective motion. We were able to measure the tissue surface tension as a function of the individual cell cortical tension and adhesion and identify a density threshold for cell-sheet formation.

  15. 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. PMID:19391945

  16. Fibrin polymerization as a phase transition wave: A mathematical model

    NASA Astrophysics Data System (ADS)

    Lobanov, A. I.

    2016-06-01

    A mathematical model of fibrin polymerization is described. The problem of the propagation of phase transition wave is reduced to a nonlinear Stefan problem. A one-dimensional discontinuity fitting difference scheme is described, and the results of one-dimensional computations are presented.

  17. 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…

  18. 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

  19. A Two-Phase Model for Shocked Porous Explosive

    NASA Astrophysics Data System (ADS)

    Lambourn, Brian; Handley, Caroline

    2015-06-01

    Mesoscale calculations of hotspots created by a shock wave in a porous explosive show that the hotspots do not cool in times of order at least a microsecond. This suggests that single phase models of porosity like the snowplough model, which assume that a shocked porous explosive jumps to a point on the Hugoniot that is instantaneously in thermodynamic equilibrium, are not correct. A two-phased model of shocked porous explosive has been developed in which a small fraction of the material, representing the hotspots, has a high temperature but the bulk of the material is cooler than the temperature calculated by, for example, the snowplough model. In terms of the mean state of the material, it is shown that the two-phase model only minimally affects the pressure - volume and shock velocity - particle velocity plot of the Hugoniot, but that the mean state lies slightly off the equation of state surface. The results of the model will be compared with two dimensional mesoscale calculations.

  20. Beyond in-phase and anti-phase coordination in a model of joint action.

    PubMed

    Avitabile, Daniele; Słowiński, Piotr; Bardy, Benoit; Tsaneva-Atanasova, Krasimira

    2016-06-01

    In 1985, Haken, Kelso and Bunz proposed a system of coupled nonlinear oscillators as a model of rhythmic movement patterns in human bimanual coordination. Since then, the Haken-Kelso-Bunz (HKB) model has become a modelling paradigm applied extensively in all areas of movement science, including interpersonal motor coordination. However, all previous studies have followed a line of analysis based on slowly varying amplitudes and rotating wave approximations. These approximations lead to a reduced system, consisting of a single differential equation representing the evolution of the relative phase of the two coupled oscillators: the HKB model of the relative phase. Here we take a different approach and systematically investigate the behaviour of the HKB model in the full four-dimensional state space and for general coupling strengths. We perform detailed numerical bifurcation analyses and reveal that the HKB model supports previously unreported dynamical regimes as well as bistability between a variety of coordination patterns. Furthermore, we identify the stability boundaries of distinct coordination regimes in the model and discuss the applicability of our findings to interpersonal coordination and other joint action tasks. PMID:27278609

  1. Two-fluid model for two-phase flow

    NASA Astrophysics Data System (ADS)

    Ishii, M.

    1987-06-01

    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.

  2. 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.

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

    PubMed

    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. PMID:27586612

  4. A neural mass model of phase-amplitude coupling.

    PubMed

    Chehelcheraghi, Mojtaba; Nakatani, Chie; Steur, Erik; van Leeuwen, Cees

    2016-06-01

    Brain activity shows phase-amplitude coupling between its slow and fast oscillatory components. We study phase-amplitude coupling as recorded at individual sites, using a modified version of the well-known Wendling neural mass model. To the population of fast inhibitory interneurons of this model, we added external modulatory input and dynamic self-feedback. These two modifications together are sufficient to let the inhibitory population serve as a limit-cycle oscillator, with frequency characteristics comparable to the beta and gamma bands. The frequency and power of these oscillations can be tuned through the time constant of the dynamic and modulatory input. Alpha band activity is generated, as is usual in such models, as a result of interactions of pyramidal neurons and a population of slow inhibitory interneurons. The slow inhibitory population activity directly influences the fast oscillations via the synaptic gain between slow and fast inhibitory populations. As a result, the amplitude envelope of the fast oscillation is coupled to the phase of the slow activity; this result is consistent with the notion that phase-amplitude coupling is effectuated by interactions between inhibitory interneurons. PMID:27241189

  5. 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. PMID:21517507

  6. Modeling phase equilibria in mixtures containing hydrogen fluoride and halocarbons

    SciTech Connect

    Lencka, M. ); Anderko, A. Polish Academy of Sciences, Warszawa )

    1993-03-01

    Recently, much attention has been focused on the production of environmentally acceptable refrigerants, which not only offer desirable physico-chemical properties, but do not deplete the ozone layer and do not cause the greenhouse effect. The production of such refrigerants involves the separation of multicomponent mixtures containing hydrogen fluoride, hydrogen chloride, and various chlorinated and fluorinated hydrocarbons. Therefore, it is indispensable to know the phase behavior of these mixtures. While the phase behavior of refrigerant mixtures can be adequately modeled in the absence of HF using standard thermodynamic techniques, drastically increases the complexity of the mixture because of its unusually strong association. The association of HF manifests itself in its significantly reduced gas-phase compressibility factor and the strong nonideality of mixtures containing HF and hydrocarbons or halocarbons. In this work, the authors develop an accurate, yet simple, association model for HF and compare it with simulation data. The model is combined with a simple equation of state to yield a closed-form expression that is applicable to both pure fluids and mixtures. In addition to representing the pure-component data for HF, the theory accurately predicts phase equilibria in HF + halocarbon systems.

  7. 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.

  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. 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.

  10. The Dipole Model and Phase Transitions in Biological Membranes

    PubMed Central

    Almeida, Silverio P.; Bond, James D.; Ward, Thomas C.

    1971-01-01

    Assuming the dipole model for a membrane, approximate calculations are made which employ a dipole-dipole interaction energy. The calculations are based upon the assumption of cooperative coupling of membrane polar molecules and make use of the Bragg-Williams approximation. A theoretical estimate is made of the critical temperature at which phase changes might occur in certain biological membranes. Proposals are presented which explain how the dipole transition might relate to the sometimes observed thermal phase transitions in biological membranes. PMID:5134212

  11. Solvent-enhanced headspace sorptive extraction in the analysis of the volatile fraction of matrices of vegetable origin.

    PubMed

    Sgorbini, Barbara; Budziak, Dilma; Cordero, Chiara; Liberto, Erica; Rubiolo, Patrizia; Sandra, Pat; Bicchi, Carlo

    2010-07-01

    The solvent-enhanced headspace sorptive extraction technique aims at modifying PDMS polarity using a solvent to increase its concentration capability. In solvent-enhanced headspace sorptive extraction, a PDMS tubing closed at both ends by small glass stoppers and filled with an organic solvent is suspended in the sample headspace for a fixed time. After sampling, the sampled analytes are recovered from the PDMS tubing by thermal desorption and online transferred to a GC-flame ionization detector or GC-MS system for analysis. Cyclohexane, iso-octane, ethyl acetate, acetone, acetonitrile and methanol were tested as PDMS modifiers to sample the volatile fractions of sage (Salvia lavandulifolia Vahl.), thyme (Thymus vulgaris L.) and roasted coffee. Ethyl acetate was found to be the most effective PDMS modifier for all matrices investigated; although to a lesser extent, cyclohexane also increased component recoveries with sage and thyme. Acetone, acetonitrile and methanol did not increase PDMS recovery, while isooctane was excluded because of its interaction with the polymer. The results show that solvent-modified PDMS extends the range of sampled headspace components with different polarities, increases the recovery of many of them, improves sensitivity in trace analysis, speeds up recovery and gives repeatability comparable with that of unmodified PDMS. PMID:20549665

  12. 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. PMID:24424482

  13. A simple method for the accurate determination of the Henry's law constant for highly sorptive, semivolatile organic compounds.

    PubMed

    Kim, Yong-Hyun; Kim, Ki-Hyun

    2016-01-01

    A novel technique is developed to determine the Henry's law constants (HLCs) of seven volatile fatty acids (VFAs) with significantly high solubility using a combined application of thermal desorber/gas chromatography/mass spectrometry (TD/GC/MS). In light of the strong sorptive properties of these semi-volatile organic compounds (SVOCs), their HLCs were determined by properly evaluating the fraction lost on the surface of the materials used to induce equilibrium (vial, gas-tight syringe, and sorption tube). To this end, a total of nine repeated experiments were conducted in a closed (static) system at three different gas/liquid volume ratios. The best estimates for HLCs (M/atm) were thus 7,200 (propionic acid), 4,700 (i-butyric acid), 4,400 (n-butyric acid), 2,700 (i-valeric acid), 2,400 (n-valeric acid), 1,000 (hexanoic acid), and 1,500 (heptanoic acid). The differences in the HLC values between this study and previous studies, if assessed in terms of the percent difference, ranged from 9.2% (n-valeric acid) to 55.7% (i-valeric acid). We overcame the main cause of errors encountered in previous studies by performing the proper correction of the sorptive losses of the SVOCs that inevitably took place, particularly on the walls of the equilibration systems (mainly the headspace vial and/or the glass tight syringe). PMID:26577086

  14. Applications of titania and zirconia hollow fibers in sorptive microextraction of N,N-dimethylacetamide from water sample.

    PubMed

    Li, Jia; Qi, Huan-Yang; Shi, Yan-Ping

    2009-10-01

    The convenient fabrications of titania and zirconia hollow fiber with three-dimensional porous structure using polypropylene hollow fibers as templates were developed. And an analytical method based on enrichment and extraction of analytes in the water sample, hollow fiber sorptive microextraction in combined with gas chromatography has been developed for the rapid analysis of N,N-dimethylacetamide (DMA) in the environmental samples. The results showed that zirconia hollow fiber gave higher extraction performance of DMA than that of titania hollow fiber. The method validations, including linearity, limit of detection, limit of qualification, precision, and repeatability were investigated. Linearity for six-point calibration curve was excellent with zirconia hollow fiber having r2 value greater than 0.9993 at the linearity range of 0.001-1.0 mg mL(-1). In addition, it seems that hollow fiber sorptive extraction is a promising technique for the enrichment and purification of analytes extracted directly from liquid samples without any other pretreatment. PMID:19782809

  15. 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.

  16. Phase field modeling of partially saturated deformable porous media

    NASA Astrophysics Data System (ADS)

    Sciarra, Giulio

    2016-09-01

    A poromechanical model of partially saturated deformable porous media is proposed based on a phase field approach at modeling the behavior of the mixture of liquid water and wet air, which saturates the pore space, the phase field being the saturation (ratio). While the standard retention curve is expected still^ to provide the intrinsic retention properties of the porous skeleton, depending on the porous texture, an enhanced description of surface tension between the wetting (liquid water) and the non-wetting (wet air) fluid, occupying the pore space, is stated considering a regularization of the phase field model based on an additional contribution to the overall free energy depending on the saturation gradient. The aim is to provide a more refined description of surface tension interactions. An enhanced constitutive relation for the capillary pressure is established together with a suitable generalization of Darcy's law, in which the gradient of the capillary pressure is replaced by the gradient of the so-called generalized chemical potential, which also accounts for the "force", associated to the local free energy of the phase field model. A micro-scale heuristic interpretation of the novel constitutive law of capillary pressure is proposed, in order to compare the envisaged model with that one endowed with the concept of average interfacial area. The considered poromechanical model is formulated within the framework of strain gradient theory in order to account for possible effects, at laboratory scale, of the micro-scale hydro-mechanical couplings between highly localized flows (fingering) and localized deformations of the skeleton (fracturing).

  17. Modeling non-equilibrium phase transitions in isentropically compressed Bi

    SciTech Connect

    Kane, J; Smith, R

    2005-09-19

    We report here on modeling of non-equilibrium phase transitions in Bi samples isentropically compressed to 120 GPa by a ramped drive, which is produced using the Janus laser. In the experiments, the Bi samples are attached to windows of LiF or sapphire, and the velocity history of the sample-window interface is recorded with line VISAR. The 1D response of the targets is modeled using a multiphase Bi EOS, the Andrews-Hayes method for non-equilibrium transitions, and a Boettger-Wallace kinetics model. The pressure drive is deduced by back integration of VISAR data from shots performed with Al samples.

  18. A simplified model for two phase face seal design

    NASA Technical Reports Server (NTRS)

    Lau, S. Y.; Hughes, W. F.; Basu, P.; Beatty, P. A.

    1990-01-01

    A simplified quasi-isothermal low-leakage laminar model for analyzing the stiffness and the stability characteristics of two-phase face seals with real fluids is developed. Sample calculations with this model for low-leakage operations are compared with calculations for high-leakage operations, performed using the adiabatic turbulent model of Beatty and Hughes (1987). It was found that the seal characteristics predicted using the two extreme models tend to overlap with each other, indicating that the simplified laminar model may be a useful tool for seal design. The effect of coning was investigated using the simplified model. The results show that, for the same balance, a coned seal has a higher leakage rate than a parallel face seal.

  19. 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 variancecovariance 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. ?? 2006 IEEE.

  20. Nonequilibrium Dynamics and Phase Transitions in Holographic Models.

    PubMed

    Janik, Romuald A; Jankowski, Jakub; Soltanpanahi, Hesam

    2016-08-26

    We study the poles of the retarded Green's functions of strongly coupled field theories exhibiting a variety of phase structures from a crossover up to a first order phase transition. These theories are modeled by a dual gravitational description. The poles of the holographic Green's functions appear at the frequencies of the quasinormal modes of the dual black hole background. We establish that near the transition, in all cases considered, the applicability of a hydrodynamic description breaks down already at lower momenta than in the conformal case. We establish the appearance of the spinodal region in the case of the first order phase transition at temperatures for which the speed of sound squared is negative. An estimate of the preferential scale attained by the unstable modes is also given. We additionally observe a novel diffusive regime for sound modes for a range of wavelengths. PMID:27610844

  1. Modeling interface-controlled phase transformation kinetics in thin films

    NASA Astrophysics Data System (ADS)

    Pang, E. L.; Vo, N. Q.; Philippe, T.; Voorhees, P. W.

    2015-05-01

    The Johnson-Mehl-Avrami-Kolmogorov (JMAK) equation is widely used to describe phase transformation kinetics. This description, however, is not valid in finite size domains, in particular, thin films. A new computational model incorporating the level-set method is employed to study phase evolution in thin film systems. For both homogeneous (bulk) and heterogeneous (surface) nucleation, nucleation density and film thickness were systematically adjusted to study finite-thickness effects on the Avrami exponent during the transformation process. Only site-saturated nucleation with isotropic interface-kinetics controlled growth is considered in this paper. We show that the observed Avrami exponent is not constant throughout the phase transformation process in thin films with a value that is not consistent with the dimensionality of the transformation. Finite-thickness effects are shown to result in reduced time-dependent Avrami exponents when bulk nucleation is present, but not necessarily when surface nucleation is present.

  2. A phase-separation kinetic model for coke formation

    SciTech Connect

    Wiehe, I.A. . Corporate Research Lab.)

    1993-11-01

    Coke formation during the thermolysis of petroleum residua is postulated to occur by a mechanism that involves the liquid-liquid phase separation of reacted asphaltenes to form a phase that is lean in abstractable hydrogen. This mechanism provides the basis of a model that quantitatively describes the kinetics for the thermolysis of Cold Lake vacuum residuum and its deasphalted oil in an open-tube reactor at 400 C. The previously unreacted asphaltenes were found to be the fraction with the highest rate of thermal reaction but with the least extent of reaction. This not only described the appearance and disappearance of asphaltenes but also quantitatively described the variation in molecular weight and hydrogen content of the asphaltenes with reaction time. Further evidence of the liquid-liquid phase separation was the observation of spherical particles of liquid crystalline coke and the preferential conversion of the most associated asphaltenes to coke.

  3. A phase separation kinetic model for coke formation

    SciTech Connect

    Wiehe, I.A.

    1993-12-31

    Coke formation during the thermolysis of petroleum residua is postulated to occur by a mechanism that involves the liquid-liquid phase separation of reacted asphaltenes to form a phase that is lean in abstractable hydrogen. This mechanism provides the basis of a model the quantitatively describes the kinetics for the thermolysis of Cold Lake vacuum residuum and its deasphalted oil in an open tube reactor at 400{degrees}C. The previously unreacted asphaltenes were found to be the fraction with the highest rate of thermal reaction but with the least extent of reaction. Further evidence of the liquid-liquid phase separation was the observation of spherical particles of liquid crystalline coke and the preferential conversion of the most associated asphaltenes to coke.

  4. Phases of the infinite U Hubbard model on square lattices.

    PubMed

    Liu, Li; Yao, Hong; Berg, Erez; White, Steven R; Kivelson, Steven A

    2012-03-23

    We apply the density matrix renormalization group to study the phase diagram of the infinite U Hubbard model on 2- to 6-leg ladders. Where the results are largely insensitive to the ladder width, we consider the results representative of the 2D square lattice. We find a fully polarized ferromagnetic Fermi liquid phase when n, the density of electrons per site, is in the range 1>n≳0.800. For n=3/4 we find an unexpected insulating checkerboard phase with coexisting bond-density order with 4 sites per unit cell and block-spin antiferromagnetic order with 8 sites per unit cell. For 3/4>n, all ladders with width >2 have unpolarized ground states. PMID:22540606

  5. 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

  6. A Model of Distributed Phase Aberration for Deblurring Phase Estimated from Scattering

    PubMed Central

    Tillett, Jason C.; Astheimer, Jeffrey P.; Waag, Robert C.

    2010-01-01

    Correction of aberration in ultrasound imaging uses the response of a point reflector or its equivalent to characterize the aberration. Because a point reflector is usually unavailable, its equivalent is obtained using statistical methods, such as processing reflections from multiple focal regions in a random medium. However, the validity of methods that use reflections from multiple points is limited to isoplanatic patches for which the aberration is essentially the same. In this study, aberration is modeled by an offset phase screen to relax the isoplanatic restriction. Methods are developed to determine the depth and phase of the screen and to use the model for compensation of aberration as the beam is steered. Use of the model to enhance the performance of the noted statistical estimation procedure is also described. Experimental results obtained with tissue-mimicking phantoms that implement different models and produce different amounts of aberration are presented to show the efficacy of these methods. The improvement in b-scan resolution realized with the model is illustrated. The results show that the isoplanatic patch assumption for estimation of aberration can be relaxed and that propagation-path characteristics and aberration estimation are closely related. PMID:20040448

  7. Quantum phase transitions in the pseudogap Anderson Holstein model

    NASA Astrophysics Data System (ADS)

    Cheng, Mengxing; Ingersent, Kevin

    2011-03-01

    We study a pseudogap Anderson-Holstein model of a magnetic impurity level that (1) hybridizes with a conduction band whose density of states vanishes in power-law fashion at the Fermi energy, and (2) couples, via its charge, to a nondispersive bosonic mode (e.g., an optical phonon). The model exhibits quantum phase transitions (QPTs) of different types depending on the strength λ of the impurity-boson coupling. For small λ , the suppression of the density of states near the Fermi energy leads to QPTs between strong-coupling (Kondo) and local-moment phases. A sufficiently large λ , however, transforms the bare Coulomb repulsion between a pair of electrons in the impurity level into an effective attraction, leading to QPTs between strong-coupling (charge-Kondo) and local-charge phases. Critical exponents characterizing the response to a local magnetic field (for small λ) or electric potential (for large λ) suggest that the QPTs belong to the same universality class as the QPT of the previously studied pseudogap Anderson model. One specific case of the pseudogap Anderson-Holstein model may be realized in a double-quantum-dot device, where the QPTs manifest themselves in the finite- temperature linear electrical conductance. Supported by NSF grant DMR-0710540.

  8. Applications of the psychotherapy phase model to clinically significant deterioration.

    PubMed

    Swift, Joshua K; Callahan, Jennifer L; Heath, Christopher J; Herbert, Gregory L; Levine, Jason C

    2010-06-01

    While previous research on deterioration has focused on identifying individuals at risk for negative outcomes, little is known about the nature or pattern by which deterioration occurs. The problem of deterioration is especially salient in training clinics; a setting in which higher deterioration rates have been reported. Two studies were designed to test the applicability of the phase model to deterioration in a training clinic and to replicate the model with a training clinic referral-base sample. In Study 1, the course of therapy was monitored for 135 clients. For the 38 clients who deteriorated during therapy, a model where increased symptoms (demediation) reliably preceded both decreased functioning (dehabilitation) and decreased well-being (demoralization) was found. In Study 2, the same three phases were prospectively monitored for 914 undergraduate students on a weekly basis throughout a single semester. For the 158 individuals who deteriorated during this time, a model where demediation reliably preceded dehabilitation, which preceded demoralization was found. These results have clinical implications for the use of tailored intervention strategies focusing on the deterioration phases. PMID:22402050

  9. 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.

  10. Phase Sensitivity and Entrainment in a Modeled Bursting Neuron

    PubMed Central

    Demir, S. S.; Butera, R. J.; DeFranceschi, A. A.; Clark, J. W.; Byrne, J. H.

    1997-01-01

    A model of neuron R15 in Aplysia was used to study the mechanisms determining the phase-response curve (PRC) of the cell in response to both extrinsic current pulses and modeled synaptic input and to compare entrainment predictions from PRCs with those from actual simulations. Over the range of stimulus parameters studied, the PRCs of the model exhibited minimal dependence upon stimulus amplitude, and a strong dependence upon stimulus duration. State-space analysis of the effect of transient current pulses provided several important insights into the relationship between the PRC and the underlying dynamics of the model, such as a correlation between the prestimulus concentration of Ca2+ and the poststimulus phase of the oscillation. The system nullclines were also found to provide well-defined limits upon the perturbatory extent of a hyperpolarizing input. These results demonstrated that experimentally applied current pulses are sufficient to determine the shape of the PRC in response to a synaptic input, provided that the duration of the current pulse is of a duration similar to that of the evoked synaptic current. Furthermore, we found that predictions of phase-locked 1:m entrainment from PRCs were valid, even when the duration of the periodically applied pulses were a significant portion of the control limit cycle. ImagesFIGURE 5FIGURE 7FIGURE 8 PMID:9017188

  11. Development of stir bar sorptive-dispersive microextraction mediated by magnetic nanoparticles and its analytical application to the determination of hydrophobic organic compounds in aqueous media.

    PubMed

    Benedé, Juan L; Chisvert, Alberto; Giokas, Dimosthenis L; Salvador, Amparo

    2014-10-01

    A novel microextraction technique combining the principles of stir bar sorptive extraction (SBSE) and dispersive micro-solid phase extraction (DμSPE) is presented. The main feature of the method is the use of a neodymium-core stirring bar physically coated with a hydrophobic magnetic nanosorbent. Depending on stirring speed, the magnetic sorbent either acts as a coating material to the stir bar, thus affording extraction alike SBSE, or as a dispersed nanosorbent medium for the collection and extraction of the target analytes, in close analogy to DμSPE. Once the stirring process is finished, the strong magnetic field of the stir bar prevails again and rapidly retrieves the dispersed MNPs. Alike SBSE, the stir bar is collected and the analytes are back-extracted by liquid desorption into an appropriate organic solvent, which is used for analysis. This enrichment technique is easy to prepare since it does not require special surface modification procedures, uses low volumes of non-toxic organic solvents and most importantly imbues SBSE with additional functionalities against a wide range of analytes (since nanosorbents with various coatings can be employed) while it affords additional merits to DμSPE in terms of extraction and post-extraction treatment. As proof-of-concept this new approach was applied to the determination of organic UV filters in seawater samples using oleic acid-coated cobalt ferrite (CoFe2O4@oleic acid) magnetic nanoparticles as sorbent material. The method showed good analytical features in terms of linearity, enrichment factors (11-148), limits of detection (low ngmL(-1)), intra- and inter-day repeatability (RSD<11%) and relative recoveries (87-120%). PMID:25173996

  12. 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

  13. Investigation of Quantum Phase Transition and Entanglement in Spin Models

    NASA Astrophysics Data System (ADS)

    Shik, Hoi Yin

    In this thesis, the critical behaviour of concurrence in spin models and its relationship to quantum phase transitions (QPT) are explored. The relation between the ground state entanglement and excited states, in connection with quantum phase transitions, is studied. Besides, a generalization of the Majumdar-Ghosh model [1, 2], studied in my M.Phil research, to finite temperatures is also studied. Firstly, the relationship between quantum entanglement and QPT is studied. In this thesis, concurrence is chosen as the measure of pairwise entanglement. The quantum phase transitions in the XXZ and J1- J2 models are investigated by examining contributions of excited states to the ground state concurrence. The critical behaviour of the concurrence at the quantum critical points is explained by the excited states' contributions. Also, the dependence of the concurrence at the quantum critical points with lattice size is investigated. Secondly, under open boundary conditions, the different quantum phases in the XXZ and J1-J2 models are distinguished by investigating the responses of the end spins to a small perturbation. Meanwhile, the properties of the concurrence of the spin models under different boundary conditions are compared. Finally, the thermodynamic properties of a spin-half ladder system are studied. We find that a completely dimerized state exists in one kind of twoleg spin-half ladder, which has local anti-ferromagnetic ordering and frustration effect at the same time. The system's low-lying excitations can be obtained exactly and this enables us to calculate thermodynamic quantities at low temperatures. Our results also show that a subset of the energy spectrum is a good approximation to the whole spectrum when used in the calculation of specific heat capacities and magnetic susceptibilities, even for the two-leg spin-half ladder without frustration.

  14. The mathematical modeling of phase transformation of steel during quenching

    SciTech Connect

    Jahanian, S.; Mosleh, M.

    1999-02-01

    In the heat treatment of steel, uneven cooling invariably introduces residual stresses in the workpiece. These residual stresses can combine with the thermomechanical stresses encountered in operation to cause premature fatigue failure of the material. A prediction of the residual and thermoelastoplastic stresses developed during heat treatment would be beneficial for component design. In this article a numerical model is developed to predict the thermoelastoplastic and residual stresses during rapid cooling of a long solid cylinder. The total strains developed during cooling of the cylinder comprise elastic, thermal, and plastic strains and strains due to phase transformation. For plastic deformation an extension of Jiang`s constitutive equations developed by Jahanian is adopted. The properties of the material are assumed to be temperature dependent and characterized by nonlinear strain hardening. For phase transformation two parts are considered: nucleation according to Scheil`s method and phase growth according to Johnson and Mehl`s law. For martensitic transformation, a law established by Koisteinin and Marburger is used. Non-additivity of pearlitic and bainitic nucleation suggested by Manning and Lorig is taken into account by means of a correction factor to Scheil`s summation of the transition from pearlitic to bainitic. The effect of phase transformation and temperature dependence of material properties is investigated. It is shown that by neglecting the temperature dependency and phase transformation in numerical calculations, the results are underestimated. The numerical results are compared with the available experimental data in the literature, and good agreement is observed.

  15. 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

  16. 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.

  17. 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

  18. 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

  19. An efficient algorithm for solving the phase field crystal model

    SciTech Connect

    Cheng Mowei Warren, James A.

    2008-06-01

    We present and discuss the development of an unconditionally stable algorithm used to solve the evolution equations of the phase field crystal (PFC) model. This algorithm allows for an arbitrarily large algorithmic time step. As the basis for our analysis of the accuracy of this algorithm, we determine an effective time step in Fourier space. We then compare our calculations with a set of representative numerical results, and demonstrate that this algorithm is an effective approach for the study of the PFC models, yielding a time step effectively 180 times larger than the Euler algorithm for a representative set of material parameters. As the PFC model is just a simple example of a wide class of density functional theories, we expect this method will have wide applicability to modeling systems of considerable interest to the materials modeling communities.

  20. 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.

  1. Modelling galaxies with a 3d multi-phase ISM

    NASA Astrophysics Data System (ADS)

    Harfst, S.; Theis, Ch.; Hensler, G.

    2006-04-01

    We present a new particle code for modelling the evolution of galaxies. The code is based on a multi-phase description for the interstellar medium (ISM). We include star formation (SF), stellar feedback by massive stars and planetary nebulae, phase transitions, and interactions between gas clouds and ambient diffuse gas, namely condensation, evaporation, drag, and energy dissipation. The last is realised by radiative cooling and inelastic cloud-cloud collisions. We present new schemes for SF and stellar feedback that include a consistent calculation of the star-formation efficiency (SFE) based on ISM properties, as well as a detailed redistribution of the feedback energy into the different ISM phases. As a first test we show a model of the evolution of a present day Milky-Way-type galaxy. Though the model exhibits a quasi-stationary behaviour in global properties like mass fractions or surface densities, the evolution of the ISM is strongly variable locally depending on the local SF and stellar feedback. We start only with two distinct phases, but a three-phase ISM is formed soon and consists of cold molecular clouds, a warm gas disk, and a hot gaseous halo. Hot gas is also found in bubbles in the disk accompanied by type II supernovae explosions. The volume-filling factor of the hot gas in the disk is 35%. The mass spectrum of the clouds follows a power-law with an index of α ≈ -2. The star-formation rate (SFR) is 1.6 M⊙ yr-1 on average, decreasing slowly with time due to gas consumption. In order to maintain a constant SFR, gas replenishment, e.g. by infall, of the order 1 M⊙ yr-1 is required. Our model is in fair agreement with Kennicutt's (1998, ApJ, 498, 541) SF law including the cut-off at 10 M⊙ pc-2. Models with a constant SFE, i.e. no feedback on the SF, fail to reproduce Kennicutt's law. We performed a parameter study varying the particle resolution, feedback energy, cloud radius, SF time scale, and metallicity. In most these cases the evolution

  2. 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. PMID:18774152

  3. An Approach for Measuring the Sorptive Behavior of Odorants Using a Multifunction Thermal Desorber Unit: Preliminary Tests on Reduced Sulfur Compounds

    PubMed Central

    Kim, Ki-Hyun; Choi, Ye-Jin; Yang, Hye-Soon; Joo, Sang-Woo

    2008-01-01

    In this study, the sorptive behavior of reduced sulfur compounds (RSC) was investigated using a combination of thermal desorber (TD) unit and gas chromatography (GC). To examine the sorptive properties of RSC on textile materials, two types of experiments were conducted under experimental conditions favorable for sorptive processes. In all the experiments, gaseous standards of hydrogen sulfide, methanethiol, dimethyl sulfide, and dimethyl disulfide were supplied to initiate the adsorption processes on textile pieces. The textile pieces were then forced to release those adsorbed RSC under a fixed condition. It was found that the extent of adsorption, if evaluated quantitatively, occurred at approximately 1/1000 to 1/100 of the level of RSC standards supplied originally to induce adsorption. It also indicated that RSC adsorption was affected very sensitively by the initial exposure durations to induce RSC adsorption with an exponential decrease in relative recovery (RR) values with increasing exposure time. The relative sorptive patterns, when compared between different RSCs, were affected most sensitively by such factors as molecular weight and/or physical contact conditions.

  4. 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

    Technology Transfer Automated Retrieval System (TEKTRAN)

    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...

  5. 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.

  6. 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.

  7. 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. PMID:26871057

  8. 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.

  9. Phase transition of the Ising model on a fractal lattice

    NASA Astrophysics Data System (ADS)

    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.

  10. Wave propagation modeling with non-Markov phase screens.

    PubMed

    Charnotskii, Mikhail

    2016-04-01

    A recently introduced [J. Opt. Soc. Am. A30, 479 (2013)10.1364/JOSAA.30.000479JOAOD61084-7529] sparse spectrum (SS) model of statistically homogeneous random fields makes it possible to generate 3D samples of refractive-index fluctuations with prescribed spectral density at a very reasonable computational cost. The SS technique can be used in the framework of the split-step Fourier method for numerical simulation of wave propagation in turbulence. It allows generation of the phase screen samples that are free from the limitations of the Markov approximation, which is commonly used for theoretical description and numerical modeling of optical waves propagation through turbulence. We investigate statistics of these phase screens and present a numerical algorithm for their generation. PMID:27140765

  11. A phase field model for brine channels in sea ice

    NASA Astrophysics Data System (ADS)

    Berti, Valeria; Fabrizio, Mauro; Grandi, Diego

    2013-09-01

    In this paper, we present a phenomenological mathematical model for describing the features of the brine channels in sea ice. The differential system is composed of the Ginzburg-Landau and Cahn-Hilliard equations, in addition to the heat equation, that controls the ice-liquid phase transition by the temperature and hence the establishment of brine channels. The compatibility of this system with the thermodynamic laws and a maximum theorem is proved.

  12. 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

  13. Quantitative phase-field modeling of dendritic electrodeposition.

    PubMed

    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. PMID:26274118

  14. Plasticity and dislocation dynamics in a phase field crystal model.

    PubMed

    Chan, Pak Yuen; Tsekenis, Georgios; Dantzig, Jonathan; Dahmen, Karin A; Goldenfeld, Nigel

    2010-07-01

    The critical dynamics of dislocation avalanches in plastic flow is examined using a phase field crystal model. In the model, dislocations are naturally created, without any ad hoc creation rules, by applying a shearing force to the perfectly periodic ground state. These dislocations diffuse, interact and annihilate with one another, forming avalanche events. By data collapsing the event energy probability density function for different shearing rates, a connection to interface depinning dynamics is confirmed. The relevant critical exponents agree with mean field theory predictions. PMID:20867460

  15. Modeling of density loaded two-phase flows

    SciTech Connect

    Mostafa, A.A. )

    1991-01-01

    In this paper a mathematical model for densely loaded particle-laden flows is proposed to account for particle collisions and particle-turbulence interaction. The coupled conservation equations are based on a Eulerian scheme for the gas and a stochastic Lagrangian technique for the particles. The model was validated against the experimental data of densely loaded particle-laden jet flows. The comparison between the computational results and measurements suggested that both turbulence modulation and particle collisions are important and should be considered in an accurate analysis of dense two-phase flows.

  16. 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.

  17. Practical applications of Zernike phase surfaces in optical system modeling

    NASA Astrophysics Data System (ADS)

    Vogel, Steven H.

    2010-04-01

    There are times when it would be helpful to share performance information about an optical system without disclosing proprietary information between multiple parties. A combination of Zernike phase surfaces and paraxial surfaces can be used to model an optical system and provide a method to safely transfer the required information without disclosing the specifics of the design such as details about the optical materials or the specific element geometry. This paper deals with some of the practical aspects of this approach such as aperture stop location, the affects of windows which may change thickness on the construction of the model, and the need for multiple field positions and wavelengths.

  18. Contingency contractor optimization. Phase 3, model description and formulation.

    SciTech Connect

    Gearhart, Jared Lee; Adair, Kristin Lynn; Jones, Katherine A.; Bandlow, Alisa; Durfee, Justin D.; Jones, Dean A.; Martin, Nathaniel; Detry, Richard Joseph; Nanco, Alan Stewart; Nozick, Linda Karen

    2013-10-01

    The goal of Phase 3 the OSD ATL Contingency Contractor Optimization (CCO) project is to create an engineering prototype of a tool for the contingency contractor element of total force planning during the Support for Strategic Analysis (SSA). An optimization model was developed to determine the optimal mix of military, Department of Defense (DoD) civilians, and contractors that accomplishes a set of user defined mission requirements at the lowest possible cost while honoring resource limitations and manpower use rules. An additional feature allows the model to understand the variability of the Total Force Mix when there is uncertainty in mission requirements.

  19. Contingency contractor optimization. phase 3, model description and formulation.

    SciTech Connect

    Gearhart, Jared Lee; Adair, Kristin Lynn; Jones, Katherine A.; Bandlow, Alisa; Detry, Richard Joseph; Durfee, Justin D.; Jones, Dean A.; Martin, Nathaniel; Nanco, Alan Stewart; Nozick, Linda Karen

    2013-06-01

    The goal of Phase 3 the OSD ATL Contingency Contractor Optimization (CCO) project is to create an engineering prototype of a tool for the contingency contractor element of total force planning during the Support for Strategic Analysis (SSA). An optimization model was developed to determine the optimal mix of military, Department of Defense (DoD) civilians, and contractors that accomplishes a set of user defined mission requirements at the lowest possible cost while honoring resource limitations and manpower use rules. An additional feature allows the model to understand the variability of the Total Force Mix when there is uncertainty in mission requirements.

  20. Diffuse-interface modeling of three-phase interactions

    NASA Astrophysics Data System (ADS)

    Park, Jang Min; Anderson, Patrick D.

    2016-05-01

    In this work, a numerical model is developed to study the three-phase interactions which take place when two immiscible drops suspended in a third immiscible liquid are brought together. The diffuse-interface model coupled with the hydrodynamic equations is solved by a standard finite element method. Partial and complete engulfing between two immiscible drops is studied, and the effects of several parameters are discussed. In the partial-engulfing case, two stages of wetting and pulling are identified, which qualitatively agrees with the experiment. In the complete-engulfing case, three stages of wetting and/or penetration, pulling, and spreading are identified.

  1. 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.

  2. Self-similarity of phase-space networks of frustrated spin models and lattice gas models

    NASA Astrophysics Data System (ADS)

    Peng, Yi; Wang, Feng; Han, Yilong

    2013-03-01

    We studied the self-similar properties of the phase-spaces of two frustrated spin models and two lattice gas models. The frustrated spin models included (1) the anti-ferromagnetic Ising model on a two-dimensional triangular lattice (1a) at the ground states and (1b) above the ground states and (2) the six-vertex model. The two lattice gas models were (3) the one-dimensional lattice gas model and (4) the two-dimensional lattice gas model. The phase spaces were mapped to networks so that the fractal analysis of complex networks could be applied, i.e. the box-covering method and the cluster-growth method. These phase spaces, in turn, establish new classes of networks with unique self-similar properties. Models 1a, 2, and 3 with long-range power-law correlations in real space exhibit fractal phase spaces, while models 1b and 4 with short-range exponential correlations in real space exhibit nonfractal phase spaces. This behavior agrees with one of untested assumptions in Tsallis nonextensive statistics. Hong Kong GRC grants 601208 and 601911

  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. Particle-fluid two-phase flow modeling

    NASA Astrophysics Data System (ADS)

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

    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.

  5. 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.

  6. 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.

  7. 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

  8. An electroolfactogram study of odor response patterns from the mouse olfactory epithelium with reference to receptor zones and odor sorptiveness.

    PubMed

    Coppola, D M; Waggener, C T; Radwani, S M; Brooks, D A

    2013-04-01

    Olfactory sensory neuron (OSN) responses to odors, measured at the population level, tend to be spatially heterogeneous in the vertebrates that have been studied. These response patterns vary between odors but are similar across subjects for a given stimulus. However, few species have been studied making functional interpretation of these patterns problematic. One proximate explanation for the spatial heterogeneity of odor responses comes from evidence that olfactory receptor (OR) genes in rodents are expressed in OSN populations that are spatially restricted to a few zones in the olfactory epithelium (OE). A long-standing functional explanation for response anisotropy in the OE posits that it is the signature of a supplementary mechanism for quality coding, based on the sorptive properties of odor molecules. These theories are difficult to assess because most mapping studies have utilized few odors, provided little replication, or involved but a single species (rat). In fact, to our knowledge, a detailed olfactory response "map" has not been reported for mouse, the species used in most studies of gene localization. Here we report the results of a study of mouse OE response patterns using the electroolfactogram (EOG). We focused on the medial aspect of olfactory turbinates that are accessible in the midsagittal section. This limited approach still allowed us to test predictions derived from the zonal distribution of OSN types and the sorption hypothesis. In 3 separate experiments, 290 mice were used to record EOGs from a set of standard locations along each of 4 endoturbinates utilizing 11 different odors resulting in over 4,400 separate recordings. Our results confirmed a marked spatial heterogeneity in odor responses that varied with odor, as seen in other species. However, no discontinuities were found in the odor-specific response patterns across the OE as might have been predicted given the existence of classical receptor zones nor did we find clear support

  9. Solid Phase DNA Amplification: A Simple Monte Carlo Lattice Model

    NASA Astrophysics Data System (ADS)

    Mercier, Jean-Francois; Slater, Gary W.; Mayer, Pascal

    2003-03-01

    Recently, a new type of PCR called solid phase DNA amplification, has been introduced where surface-bound instead of freely-diffusing primers are used to amplify DNA. This type of amplification is limited to two-dimensional surfaces and therefore allows the easy parallelization of the PCR process in a single system. Furthermore, solid phase DNA amplification could provide an alternate route to DNA target implantation on DNA chips for genomic studies. We propose a simple Lattice Monte Carlo model of solid phase DNA amplification. We study the growth, stability and morphology of isolated PCR colonies under various conditions. Our results indicate that, in most cases, solid phase DNA amplification is characterized by a geometric growth and a rather sharp size distribution. These results are qualitatively different those obtained for liquid PCR processes which are usually characterized (at least initially) by an exponential growth and a broad population distribution. Various non-ideal effects are studied, and we demonstrate that such effects do not generally change the nature of the process, except in extreme cases.

  10. 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.

  11. Calculation of Two-Phase Navier-Stokes Flows Using Phase-Field Modeling

    NASA Astrophysics Data System (ADS)

    Jacqmin, David

    1999-10-01

    Phase-field models provide a way to model fluid interfaces as having finite thickness. This can allow the computation of interface movement and deformation on fixed grids. This paper applies phase-field modeling to the computation of two-phase incompressible Navier-Stokes flows. The Navier-Stokes equations are modified by the addition of the continuum forcing -C∇→φ, where C is the composition variable and φ is C's chemical potential. The equation for interface advection is replaced by a continuum advective-diffusion equation, with diffusion driven by C's chemical potential gradients. The paper discusses how solutions to these equations approach those of the original sharp-interface Navier-Stokes equations as the interface thickness ɛ and the diffusivity both go to zero. The basic flow-physics of phase-field interfaces is discussed. Straining flows can thin or thicken an interface and this must be resisted by a high enough diffusion. On the other hand, too large a diffusion will overly damp the flow. These two constraints result in an upper bound for the diffusivity of O(ɛ) and a lower bound of O(ɛ2). Within these two bounds, the phase-field Navier-Stokes equations appear to generate an O(ɛ) error relative to the exact sharp-interface equations. An O(h2/ɛ2) numerical method is introduced that is energy conserving in the sense that creation of interface energy by convection is always balanced by an equal decrease in kinetic energy caused by surface tension forcing. An O(h4/ɛ4) compact scheme is introduced that takes advantage of the asymptotic, comparatively smooth, behavior of the chemical potential. For O(ɛ) accurate phase-field models the optimum path to convergence for this scheme appears to be ɛ∝h4/5. The asymptotic rate of convergence corresponding to this is O(h4/5) but results at practical resolutions show that the practical convergence of the method is generally considerably faster than linear. Extensive analysis and computations show that

  12. Common features in phase-space networks of frustrated spin models and lattice-gas models

    NASA Astrophysics Data System (ADS)

    Wang, Feng; Peng, Yi; Han, Yilong

    2012-02-01

    We mapped the phase spaces of the following four models into networks: (1a) the Ising antiferromagnet on triangular lattice at the ground state and (1b) above the ground state, (2) the six-vertex model (i.e. square ice or spin ice), (3) 1D lattice gas and (4) 2D lattice gas. Their phase-space networks share some common features including the Gaussian degree distribution, the Gaussian spectral density, and the small-world properties. Models 1a, 2 and 3 with long-range correlations in real space exhibit fractal phase spaces, while models 1b and 4 with short-range correlations in real space exhibit non-fractal phase spaces. This result supports one of the untested assumptions in Tsallis's non-extensive statistics.

  13. Gas-phase organics in environmental tobacco smoke. 1. Effects of smoking rate, ventilation, and furnishing level on emission factors.

    PubMed

    Singer, Brett C; Hodgson, Alfred T; Guevarra, Karla S; Hawley, Elisabeth L; Nazaroff, William W

    2002-03-01

    We measured the emissions of 26 gas-phase organic compounds in environmental tobacco smoke (ETS) using a model room that simulates realistic conditions in residences and offices. Exposure-relevant emission factors (EREFs), which include the effects of sorption and re-emission over a 24-h period, were calculated by mass balance from measured compound concentrations and chamber ventilation rates in a 50-m3 room constructed and furnished with typical materials. Experiments were conducted at three smoking rates (5, 10, and 20 cigarettes day(-1)), three ventilation rates (0.3, 0.6, and 2 h(-1)), and three furnishing levels (wallboard with aluminum flooring, wallboard with carpet, and full furnishings). Smoking rate did not affect EREFs, suggesting that sorption was linearly related to gas-phase concentration. Furnishing level and ventilation rate in the model room had little effect on EREFs of several ETS compounds including 1,3-butadiene, acrolein, acrylonitrile, benzene, toluene, and styrene. However, sorptive losses at low ventilation with full furnishings reduced EREFs for the ETS tracers nicotine and 3-ethenylpyridine by as much as 90 and 65% as compared to high ventilation, wallboard/aluminum experiments. Likewise, sorptive losses were 40-70% for phenol, cresols, naphthalene, and methylnaphthalenes. Sorption persisted for many compounds; for example, almost all of the sorbed nicotine and most of the sorbed cresol remained sorbed 3 days after smoking. EREFs can be used in models and with ETS tracer-based methods to refine and improve estimates of exposures to ETS constituents. PMID:11918006

  14. 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.

  15. Stripes and phase diagram of d-p model

    NASA Astrophysics Data System (ADS)

    Yanagisawa, T.; Koike, S.; Yamaji, K.

    2001-02-01

    We study the ground state of the two-dimensional d-p model in the oxide superconductors by using the variational Monte Carlo method. We employ the Gutzwiller-projected BCS and SDW wave functions in search for possible ground states with respect to dependence on parameters included in the d-p model. Near half-filling the strong antiferromagnetic correlations exist and the SDW phase extends up to 20 percent doping. It is shown that the d-wave state is possible away from half-filling for both the hole and electron doping cases. Overall structure of the phase diagram obtained by our calculations coincides with experimental indications. The superconducting condensation energy agrees well with the experimental value obtained from specific heat and critical magnetic field measurements. A possibility of stripe phase is also examined by using the SDW wave functions with incommensurate spin structures. The distance between stripes depends on the hole concentration in the underdoped region. We show that a stability of the stripe state is dependent on the transfer parameter tpp between oxygen sites.

  16. 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.

  17. Phase-separation models for swimming enhancement in complex fluids

    NASA Astrophysics Data System (ADS)

    Man, Yi; Lauga, Eric

    2015-08-01

    Swimming cells often have to self-propel through fluids displaying non-Newtonian rheology. While past theoretical work seems to indicate that stresses arising from complex fluids should systematically hinder low-Reynolds number locomotion, experimental observations suggest that locomotion enhancement is possible. In this paper we propose a physical mechanism for locomotion enhancement of microscopic swimmers in a complex fluid. It is based on the fact that microstructured fluids will generically phase-separate near surfaces, leading to the presence of low-viscosity layers, which promote slip and decrease viscous friction near the surface of the swimmer. We use two models to address the consequence of this phase separation: a nonzero apparent slip length for the fluid and then an explicit modeling of the change of viscosity in a thin layer near the swimmer. Considering two canonical setups for low-Reynolds number locomotion, namely the waving locomotion of a two-dimensional sheet and that of a three-dimensional filament, we show that phase-separation systematically increases the locomotion speeds, possibly by orders of magnitude. We close by confronting our predictions with recent experimental results.

  18. Phase-separation models for swimming enhancement in complex fluids.

    PubMed

    Man, Yi; Lauga, Eric

    2015-08-01

    Swimming cells often have to self-propel through fluids displaying non-Newtonian rheology. While past theoretical work seems to indicate that stresses arising from complex fluids should systematically hinder low-Reynolds number locomotion, experimental observations suggest that locomotion enhancement is possible. In this paper we propose a physical mechanism for locomotion enhancement of microscopic swimmers in a complex fluid. It is based on the fact that microstructured fluids will generically phase-separate near surfaces, leading to the presence of low-viscosity layers, which promote slip and decrease viscous friction near the surface of the swimmer. We use two models to address the consequence of this phase separation: a nonzero apparent slip length for the fluid and then an explicit modeling of the change of viscosity in a thin layer near the swimmer. Considering two canonical setups for low-Reynolds number locomotion, namely the waving locomotion of a two-dimensional sheet and that of a three-dimensional filament, we show that phase-separation systematically increases the locomotion speeds, possibly by orders of magnitude. We close by confronting our predictions with recent experimental results. PMID:26382500

  19. 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.

  20. Interfaces between phases in a lattice model of microemulsions

    NASA Astrophysics Data System (ADS)

    Dawson, K. A.

    1987-02-01

    A lattice model which has recently been developed to aid the study of microemulsions is briefly reviewed. The local-density mean-field equations are presented and the interfacial profiles and surface tensions are computed using a variational method. These density profiles describing the interface between oil rich and water rich phases, both of which are isotropic, are structured and nonmonotonic. Some comments about a perturbation expansion which confirms these conclusions are made. It is possible to compute the surface tension to high numerical accuracy using the variational procedure. This permits discussion of the question of wetting of the oil-water interface by a microemulsion phase. The interfacial tensions along the oil-water-microemulsion coexistence line are ultra-low. The oil-water interface is not wet by microemulsion throughout most of the bicontinuous regime.

  1. 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

  2. ["Trema, apophany, apocalypse"--is Conrad's phase model empirically founded?].

    PubMed

    Hambrecht, M; Häfner, H

    1993-12-01

    Among several phase models of beginning schizophrenia, the study by Conrad ("Die beginnende Schizophrenie. Versuch einer Gestaltanalyse des Wahns") was particularly impressive in German psychiatry. The ABC-Schizophrenia-study with its representative sample of 267 first-admissions and a careful retrospective assessment of emerging symptomatology made it possible to test the empirical basis of Conrad's model. In this operationalization "trema" was confirmed as the frequent first stage of the disease process, whereas Conrad's hypothesized order of the two following phrases (first "apophany", then "apocalypse") could not be validated. Therefore, Conrad's model cannot completely be generalized. Because the methods employed so far have some limitations, analyses of additional data (especially reports by significant others) may control and probably enhance the presented results. PMID:8112705

  3. 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.

  4. 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

  5. Characterization of volatile and semivolatile compounds in waste landfill leachates using stir bar sorptive extraction-GC/MS.

    PubMed

    Badoil, L; Benanou, D

    2009-02-01

    Stir bar sorptive extraction in combination with thermal desorption coupled online to capillary gas chromatography-mass spectrometry was applied to investigate volatile and semivolatile fractions in two waste leachate samples: old and fresh ones. The present study helps to improve our knowledge of waste leachate organic composition. The aim is to then make use of this knowledge afterwards in order to generate more reliable and specific treatment processes for waste leachates and thus to respect the environmental statute law regarding their rejection. The volatile and semivolatile compounds appeared to be mainly anthropogenic in origin. Moreover, lactic acid and cyclic octaatomic sulfur could potentially be used as microbiological activity indicators, since they occur during organic matter degradation processes within waste leachates. PMID:19052734

  6. 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.

  7. IPRT polarized radiative transfer model intercomparison project - Phase A

    NASA Astrophysics Data System (ADS)

    Emde, Claudia; Barlakas, Vasileios; Cornet, Céline; Evans, Frank; Korkin, Sergey; Ota, Yoshifumi; Labonnote, Laurent C.; Lyapustin, Alexei; Macke, Andreas; Mayer, Bernhard; Wendisch, Manfred

    2015-10-01

    The polarization state of electromagnetic radiation scattered by atmospheric particles such as aerosols, cloud droplets, or ice crystals contains much more information about the optical and microphysical properties than the total intensity alone. For this reason an increasing number of polarimetric observations are performed from space, from the ground and from aircraft. Polarized radiative transfer models are required to interpret and analyse these measurements and to develop retrieval algorithms exploiting polarimetric observations. In the last years a large number of new codes have been developed, mostly for specific applications. Benchmark results are available for specific cases, but not for more sophisticated scenarios including polarized surface reflection and multi-layer atmospheres. The International Polarized Radiative Transfer (IPRT) working group of the International Radiation Commission (IRC) has initiated a model intercomparison project in order to fill this gap. This paper presents the results of the first phase A of the IPRT project which includes ten test cases, from simple setups with only one layer and Rayleigh scattering to rather sophisticated setups with a cloud embedded in a standard atmosphere above an ocean surface. All scenarios in the first phase A of the intercomparison project are for a one-dimensional plane-parallel model geometry. The commonly established benchmark results are available at the IPRT website.

  8. Phase Boundaries of the Pseudogap Anderson Impurity Model

    NASA Astrophysics Data System (ADS)

    Mohammed, Aaron; Chowdhury, Tathagata; Ingersent, Kevin

    2015-03-01

    As the temperature of metals containing dilute concentrations of magnetic impurities reach very low temperatures, a phenomenon known as the Kondo effect takes place in which the resistance increases. This is due to the domination of spin-exchange processes that occur between the electrons of the metal and the electrons of the magnetic impurity near absolute zero. The Anderson model is a quantum impurity model that was developed in the 1960s to explain this phenomenon. It involves a single magnetic impurity tunnel-coupled to the conduction band of a metal. If the conduction band of this system contains a pseudogap, or a power-law decrease in the density of states around the Fermi energy, then quantum phase transitions will occur. The phase boundaries of the pseudogap Anderson impurity model have been previously approximated using poor man's scaling analysis. Here, we focus on using the more accurate numerical renormalization group method to calculate the location of these boundaries. We then compare these numerical results with the predictions derived from the scaling approximations. The development of nanotechnology like quantum dots and STM have rekindled interest in the Kondo effect since it can now be studied within controlled settings. Supported by the NSF REU Grant DMR-1156737: REU Site in Materials Physics at the University of Florida.

  9. 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. PMID:16089510

  10. 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.

  11. Modeling of recombinant yeast cells: reduction of phase space.

    PubMed

    Birol, G; Birol, I; Kirdar, B; Onsan, Z I

    1997-01-01

    The mechanism of starch fermentation by recombinant Saccharomyces cerevisiae in batch reactor is studied. Experiments were carried in the presence and absence of oxygen, with different initial starch concentrations. A variety of data concerning biotic and abiotic phases are collected. Nonlinear data analysis techniques are used to determine the block diagram of the system under study. Data analysis and processing reported here, are believed to form a basis in further work in structured modeling of biological systems, recombinant yeast cultures in particular. PMID:9603032

  12. A phase field model for neural cell chemotropism

    NASA Astrophysics Data System (ADS)

    Najem, Sara; Grant, Martin

    2013-04-01

    Chemotropism is the action of targeting a part of the cell by means of chemical mediators and cues, and subsequently delimiting the pathway that it should undertake. In a neural cell, this initiates axonal elongation. Herein we model this growth, where chemotropic forcing leads the axon, by a phase field method utilizing two dynamical fields assigned respectively to the cell and to its leading edge. Additionally we quantify the condition for the retraction of the axon which takes place when the cell fails to form a synaptic connection.

  13. 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.

  14. A phase-field model of unsaturated flow

    NASA Astrophysics Data System (ADS)

    Juanes, R.; Cueto-Felgueroso, L.

    2009-12-01

    In gravity-driven infiltration into initially dry, homogeneous soil, the resulting pattern often takes the form of preferential flow paths (fingers), which have been consistently observed in laboratory and field experiments for nearly half a century. Despite the frequent occurrence of gravity fingers in unsaturated media, the explanation, modeling and prediction of fingered flows with continuum (macroscopic) mathematical models has remained elusive. In this paper, we present a new continuum mathematical model of infiltration. The inspiration for the new model is the flow of thin films (like water down a plane), which also displays fingering instability. The key idea is very simple: the macroscopic equations must reflect the presence of a macroscopic interface---the wetting front. We then cast the model in the rigorous framework of phase-field models and nonlocal thermodynamics. The new model is appealing. It is a simple extension of Richards' equation, with a new term (a fourth-order derivative in space) but without any new parameters. It reproduces the two key features of unsaturated flow: a nonmonotonic saturation profile, and gravity fingering. It explains why, when, and how, fingers form. It shows excellent quantitative agreement with experiments in terms of tip saturation, tip velocity and finger width. The most attractive aspect is, however, that the new model offers a starting point for fundamentally new formulations of multiphase flow in porous media. Saturation maps from a numerical simulation of the proposed model show that the flow dynamics and the distinctive saturation overshoot at the tip of the fingers agree with experimental observations.

  15. Evaluating the performance of copula models in phase I-II clinical trials under model misspecification

    PubMed Central

    2014-01-01

    Background Traditionally, phase I oncology trials are designed to determine the maximum tolerated dose (MTD), defined as the highest dose with an acceptable probability of dose limiting toxicities(DLT), of a new treatment via a dose escalation study. An alternate approach is to jointly model toxicity and efficacy and allow dose escalation to depend on a pre-specified efficacy/toxicity tradeoff in a phase I-II design. Several phase I-II trial designs have been discussed in the literature; while these model-based designs are attractive in their performance, they are potentially vulnerable to model misspecification. Methods Phase I-II designs often rely on copula models to specify the joint distribution of toxicity and efficacy, which include an additional correlation parameter that can be difficult to estimate. We compare and contrast three models for the joint probability of toxicity and efficacy, including two copula models that have been proposed for use in phase I-II clinical trials and a simple model that assumes the two outcomes are independent. We evaluate the performance of the various models through simulation both when the models are correct and under model misspecification. Results Both models exhibited similar performance, as measured by the probability of correctly identifying the optimal dose and the number of subjects treated at the optimal dose, regardless of whether the data were generated from the correct or incorrect copula, even when there is substantial correlation between the two outcomes. Similar results were observed for a simple model that assumes independence, even in the presence of strong correlation. Further simulation results indicate that estimating the correlation parameter in copula models is difficult with the sample sizes used in Phase I-II clinical trials. Conclusions Our simulation results indicate that the operating characteristics of phase I-II clinical trials are robust to misspecification of the copula model but that a simple

  16. Two-phase model for black hole feeding and feedback

    NASA Astrophysics Data System (ADS)

    Nayakshin, Sergei

    2014-01-01

    We study effects of active galactic nucleus (AGN) feedback outflows on multiphase inter stellar medium (ISM) of the host galaxy. We argue that supermassive black hole (SMBH) growth is dominated by accretion of dense cold clumps and filaments. AGN feedback outflows overtake the cold medium, compress it, and trigger a powerful starburst - a positive AGN feedback. This predicts a statistical correlation between AGN luminosity and star formation rate at high luminosities. Most of the outflow's kinetic energy escapes from the bulge via low-density voids. The cold phase is pushed outward only by the ram pressure (momentum) of the outflow. The combination of the negative and positive forms of AGN feedback leads to an M-σ relation similar to the result of King. Due to porosity of cold ISM in the bulge, SMBH influence on the low density medium of the host galaxy is significant even for SMBH well below the M-σ mass. The role of SMBH feedback in our model evolves in space and time with the ISM structure. In the early gas rich phase, SMBH accelerates star formation in the bulge. During later gas poor (red-and-dead) phases, SMBH feedback is mostly negative everywhere due to scarcity of the cold ISM.

  17. 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.

  18. Constitutive modelling of dual phase steel sheet and tube

    NASA Astrophysics Data System (ADS)

    Thompson, A. C.; Salisbury, C. P.; Worswick, M. J.; Mayer, R.

    2006-08-01

    Automobile manufacturers are currently striving to improve vehicle fuel efficiency through reduction of vehicle weight. Dual phase steels are good candidates for automotive bodies due to their high strength-to-weight ratio, and good formablity and weldability. As part of a project on the interaction between forming and crashworthiness, constitutive parameters of a dual phase steel were determined for both sheet and tube stock in order to support analysis of the tube response throughout forming processes and in crash simulations. Stress - strain data was collected at a quasi-static rate as well as rates from 0.1 to 1500 s - 1. The intermediate strain rate response was captured using an instrumented falling weight tensile tester (35 100 s - 1), while a tensile split Hopkinson bar (500 1500 s - 1) was used to capture the high-rate response. This range of strain rates is typical of the rates seen in a crash simulation. Tests were also performed at higher temperatures (150°C and 300°C) at rates of 500 and 1500 s - 1 to capture the thermal softening response. The dual phase steel sheet and tube show an appreciable amount of strain rate sensitivity throughout the complete range of strain rates. It also exhibited a large amount of thermal softening. The thermal sensitivity is identical for the sheet and tube. Fits to the Johnson-Cook constitutive model were obtained from the experimental results.

  19. 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

  20. Modelling hysteretic behaviour in magnetorheological fluids and dampers using phase-transition theory

    NASA Astrophysics Data System (ADS)

    Wang, L. X.; Kamath, H.

    2006-12-01

    A dynamical mathematical model is proposed to model the hysteretic behaviour of magnetorheological fluids and dampers using phase-transition theory. To construct the model involving hysteresis, the magnetorheological fluids are assumed to be switchable between different phases upon the application of a shear strain rate, with one solid-like phase and two fluid-like phases. The Landau theory for phase transition is employed to model the dynamics of the phase transition in the fluids. The proposed model is able to capture hysteresis loops, and is rate dependent (frequency dependent). A comparison between predicted and experimental behaviour of the damper is presented, and perfect agreement is obtained.

  1. 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.

  2. 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.

  3. Block voter model: phase diagram and critical behavior.

    PubMed

    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 N(PCS) 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 N(PCS)>2, the system exhibits an order-disorder phase transition at a critical noise parameter q(c) 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. PMID:22181394

  4. Modeling of powder behavior: Report for Phase 2 feasibility

    SciTech Connect

    Sinz, K,; Lassila, D.H.; Baum, D.W.

    1996-01-01

    We report on a Phase 2 feasibility study of an effort to compute the mechanical behavior of the incendiary powder RS41 during compaction and release using the experiments conducted at China Lake as a data base. Our simulation, using a prototype material model, develops two-dimensional density gradients in even these simple, uniaxial double-piston experiments. In our view, the computational simulation of the behavior of RS41 while press loading this material into a round and under subsequent launch conditions is feasible within the framework of current technology. For the model development that was conducted as part of this feasibility study, the code of choice was the implicit Lagrangian hydro code NIKE2D. The applicability of the explicit companion code DYNA2D is also discussed.

  5. 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.

  6. 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.

  7. 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. PMID:26651748

  8. 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.

  9. Evaluation of CM5 Charges for Condensed-Phase Modeling.

    PubMed

    Vilseck, Jonah Z; Tirado-Rives, Julian; Jorgensen, William L

    2014-07-01

    The recently developed Charge Model 5 (CM5) is tested for its utility in condensed-phase simulations. The CM5 approach, which derives partial atomic charges from Hirshfeld population analyses, provides excellent results for gas-phase dipole moments and is applicable to all elements of the periodic table. Herein, the adequacy of scaled CM5 charges for use in modeling aqueous solutions has been evaluated by computing free energies of hydration (ΔG hyd) for 42 neutral organic molecules via Monte Carlo statistical mechanics. An optimal scaling factor for the CM5 charges was determined to be 1.27, resulting in a mean unsigned error (MUE) of 1.1 kcal/mol for the free energies of hydration. Testing for an additional 20 molecules gave an MUE of 1.3 kcal/mol. The high precision of the results is confirmed by free energy calculations using both sequential perturbations and complete molecular annihilation. Performance for specific functional groups is discussed; sulfur-containing molecules yield the largest errors. In addition, the scaling factor of 1.27 is shown to be appropriate for CM5 charges derived from a variety of density functional methods and basis sets. Though the average errors from the 1.27*CM5 results are only slightly lower than those using 1.14*CM1A charges, the broader applicability and easier access to CM5 charges via the Gaussian program are additional attractive features. The 1.27*CM5 charge model can be used for an enormous variety of applications in conjunction with many fixed-charge force fields and molecular modeling programs. PMID:25061445

  10. Evaluation of CM5 Charges for Condensed-Phase Modeling

    PubMed Central

    2015-01-01

    The recently developed Charge Model 5 (CM5) is tested for its utility in condensed-phase simulations. The CM5 approach, which derives partial atomic charges from Hirshfeld population analyses, provides excellent results for gas-phase dipole moments and is applicable to all elements of the periodic table. Herein, the adequacy of scaled CM5 charges for use in modeling aqueous solutions has been evaluated by computing free energies of hydration (ΔGhyd) for 42 neutral organic molecules via Monte Carlo statistical mechanics. An optimal scaling factor for the CM5 charges was determined to be 1.27, resulting in a mean unsigned error (MUE) of 1.1 kcal/mol for the free energies of hydration. Testing for an additional 20 molecules gave an MUE of 1.3 kcal/mol. The high precision of the results is confirmed by free energy calculations using both sequential perturbations and complete molecular annihilation. Performance for specific functional groups is discussed; sulfur-containing molecules yield the largest errors. In addition, the scaling factor of 1.27 is shown to be appropriate for CM5 charges derived from a variety of density functional methods and basis sets. Though the average errors from the 1.27*CM5 results are only slightly lower than those using 1.14*CM1A charges, the broader applicability and easier access to CM5 charges via the Gaussian program are additional attractive features. The 1.27*CM5 charge model can be used for an enormous variety of applications in conjunction with many fixed-charge force fields and molecular modeling programs. PMID:25061445

  11. A two-phase mixture model of avascular tumor growth

    NASA Astrophysics Data System (ADS)

    Ozturk, Deniz; Burcin Unlu, M.; Yonucu, Sirin; Cetiner, Ugur

    2012-02-01

    Interactions with biological environment surrounding a growing tumor have major influence on tumor invasion. By recognizing that mechanical behavior of tumor cells could be described by biophysical laws, the research on physical oncology aims to investigate the inner workings of cancer invasion. In this study, we introduce a mathematical model of avascular tumor growth using the continuum theory of mixtures. Mechanical behavior of the tumor and physical interactions between the tumor and host tissue are represented by biophysically founded relationships. In this model, a solid tumor is embedded in inviscid interstitial fluid. The tumor has viscous mechanical properties. Interstitial fluid exhibits properties of flow through porous medium. Associated with the mixture saturation constraint, we introduce a Lagrange multiplier which represents hydrostatic pressure of the interstitial fluid. We solved the equations using Finite Element Method in two-dimensions. As a result, we have introduced a two-phase mixture model of avascular tumor growth that provided a flexible mathematical framework to include cells' response to mechanical aspects of the tumor microenvironment. The model could be extended to capture tumor-ECM interactions which would have profound influence on tumor invasion.

  12. 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.

  13. Modeling and Analysis of Phase Contrast Imaging Measurements

    NASA Astrophysics Data System (ADS)

    Rost, J. C.; Porkolab, M.; Dorris, J. R.; Candy, J.; Burrell, K. H.

    2007-11-01

    The phase contrast imaging (PCI) diagnostic on DIII-D has been operated in several configurations over its lifetime. The beam path was changed in 2003 from tangential at the midplane LCFS to a path passing through the edge at an angle near 45 degrees and reaching typically r/a=0.8, and the maximum wavenumber has been increased from 7 to 30 cm-1. A synthetic diagnostic (SD) has been created to model all configurations of the PCI by post-processing the output of the GYRO gyrokinetic simulation. The SD includes line integration along the full path and models the detector to obtain the high- and low-k cutoffs. Modeling of a plasma discharge typical of DIII-D is used to interpret the PCI spectra S(k,f) in terms of turbulent ballooning modes and local S(kr,kθ,f). This allows us to identify parts of the PCI spectra with different plasma modes (ITG, TEM, ETG), separate effects of Doppler shift and intrinsic mode velocity in the measurement, and improve comparisons with other diagnostics. The SD will contribute to validation of the model through comparison between simulation and experiment.

  14. Cytoplasm dynamics and cell motion: two-phase flow models.

    PubMed

    Alt, W; Dembo, M

    1999-03-01

    The motion of amoeboid cells is characterized by cytoplasmic streaming and by membrane protrusions and retractions which occur even in the absence of interactions with a substratum. Cell translocation requires, in addition, a transmission mechanism wherein the power produced by the cytoplasmic engine is applied to the substratum in a highly controlled fashion through specific adhesion proteins. Here we present a simple mechano-chemical model that tries to capture the physical essence of these complex biomolecular processes. Our model is based on the continuum equations for a viscous and reactive two-phase fluid model with moving boundaries, and on force balance equations that average the stochastic interactions between actin polymers and membrane proteins. In this paper we present a new derivation and analysis of these equations based on minimization of a power functional. This derivation also leads to a clear formulation and classification of the kinds of boundary conditions that should be specified at free surfaces and at the sites of interaction of the cell and the substratum. Numerical simulations of a one-dimensional lamella reveal that even this extremely simplified model is capable of producing several typical features of cell motility. These include periodic 'ruffle' formation, protrusion-retraction cycles, centripetal flow and cell-substratum traction forces. PMID:10204394

  15. 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

  16. 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.

  17. 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.

  18. 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

  19. Phase diagram of the three-dimensional axial next-nearest-neighbor Ising model

    NASA Astrophysics Data System (ADS)

    Gendiar, A.; Nishino, T.

    2005-01-01

    The three-dimensional axial next-nearest-neighbor Ising model is studied by a modified tensor product variational approach. A global phase diagram is constructed with numerous commensurate and incommensurate magnetic phases. The devil’s stairs behavior for the model is confirmed. The wavelength of the spin modulated phases increases to infinity at the boundary with the ferromagnetic phase. Widths of the commensurate phases are considerably narrower than those calculated by mean-field approximations.

  20. 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.

  1. Analysis of free-surface flows through energy considerations: Single-phase versus two-phase modeling.

    PubMed

    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. PMID:27300984

  2. Phase response curves for models of earthquake fault dynamics

    NASA Astrophysics Data System (ADS)

    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.

  3. 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. PMID:27368770

  4. 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.

  5. Ground-state phase diagram of the quantum Rabi model

    NASA Astrophysics Data System (ADS)

    Ying, Zu-Jian; Liu, Maoxin; Luo, Hong-Gang; Lin, Hai-Qing; You, J. Q.

    2015-11-01

    The Rabi model plays a fundamental role in understanding light-matter interaction. It reduces to the Jaynes-Cummings model via the rotating-wave approximation, which is applicable only to the cases of near resonance and weak coupling. However, recent experimental breakthroughs in upgrading light-matter coupling order require understanding the physics of the full quantum Rabi model (QRM). Despite the fact that its integrability and energy spectra have been exactly obtained, the challenge to formulate an exact wave function in a general case still hinders physical exploration of the QRM. Here we unveil a ground-state phase diagram of the QRM, consisting of a quadpolaron and a bipolaron as well as their changeover in the weak-, strong-, and intermediate-coupling regimes, respectively. An unexpected overweighted antipolaron is revealed in the quadpolaron state, and a hidden scaling behavior relevant to symmetry breaking is found in the bipolaron state. An experimentally accessible parameter is proposed to test these states, which might provide novel insights into the nature of the light-matter interaction for all regimes of the coupling strengths.

  6. Dynamic Dielectrophoresis Model of Multi-Phase Ionic Fluids

    PubMed Central

    Yan, Ying; Luo, Jing; Guo, Dan; Wen, Shizhu

    2015-01-01

    Ionic-based dielectrophoretic microchips have attracted significant attention due to their wide-ranging applications in electro kinetic and biological experiments. In this work, a numerical method is used to simulate the dynamic behaviors of ionic droplets in a microchannel under the effect of dielectrophoresis. When a discrete liquid dielectric is encompassed within a continuous fluid dielectric placed in an electric field, an electric force is produced due to the dielectrophoresis effect. If either or both of the fluids are ionic liquids, the magnitude and even the direction of the force will be changed because the net ionic charge induced by an electric field can affect the polarization degree of the dielectrics. However, using a dielectrophoresis model, assuming ideal dielectrics, results in significant errors. To avoid the inaccuracy caused by the model, this work incorporates the electrode kinetic equation and defines a relationship between the polarization charge and the net ionic charge. According to the simulation conditions presented herein, the electric force obtained in this work has an error exceeding 70% of the actual value if the false effect of net ionic charge is not accounted for, which would result in significant issues in the design and optimization of experimental parameters. Therefore, there is a clear motivation for developing a model adapted to ionic liquids to provide precise control for the dielectrophoresis of multi-phase ionic liquids. PMID:25699513

  7. Phase behavior of short-range square-well model

    NASA Astrophysics Data System (ADS)

    Pagan, D. L.; Gunton, J. D.

    2005-05-01

    Various Monte Carlo techniques are used to determine the complete phase diagrams of the square-well model for the attractive ranges λ =1.15 and λ =1.25. The results for the latter case are in agreement with earlier Monte Carlo simulations for the fluid-fluid coexistence curve and yield new results for the liquidus-solidus lines. Our results for λ =1.15 are new. We find that the fluid-fluid critical point is metastable for both cases, with the case λ =1.25 being just below the threshold value for metastability. We compare our results with prior studies and with experimental results for the γII-crystallin.

  8. 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.

  9. 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.

  10. An analytical phase-space model for tidal caustics

    NASA Astrophysics Data System (ADS)

    Sanderson, Robyn E.; Helmi, Amina

    2013-10-01

    The class of tidal features around galaxies known as `shells' or `umbrellas' comprises debris that has arisen from high-mass-ratio mergers with low-impact parameter; the nearly radial orbits of the debris give rise to a unique morphology, a universal density profile and a tight correlation between positions and velocities of the material. As such they are accessible to analytical treatment, and can provide a relatively clean system for probing the gravitational potential of the host galaxy. In this work, we present a simple analytical model that describes the density profile, phase-space distribution, and geometry of a shell and whose parameters are directly related to physical characteristics of the interacting galaxies. The model makes three assumptions: the orbit of the interacting galaxies is radial, the potential of the host galaxy at the shell radius is spherical and the satellite galaxy's initial velocity distribution is Maxwellian. We quantify the error introduced by the first two assumptions and show that selecting shells by their appearance on the sky is a sufficient basis to assume that these simplifications are valid. We further demonstrate that (1) given only an image of a shell, the radial gravitational force at the shell edge and the phase-space density of the satellite are jointly constrained, (2) combining the image with measurements of either point line-of-sight velocities or integrated-light spectra will yield an independent estimate of the gravitational force at a shell and (3) an independent measurement of this force is obtained for each shell observed around a given galaxy, potentially enabling a determination of the galactic mass distribution.

  11. 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.

  12. 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.

  13. 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

  14. Phase Field Modeling of Microstructure Development in Microgravity

    NASA Technical Reports Server (NTRS)

    Dantzig, Jonathan A.; Goldenfeld, Nigel

    2001-01-01

    This newly funded project seeks to extend our NASA-sponsored project on modeling of dendritic microstructures to facilitate collaboration between our research group and those of other NASA investigators. In our ongoing program, we have applied advanced computational techniques to study microstructural evolution in dendritic solidification, for both pure isolated dendrites and directionally solidified alloys. This work has enabled us to compute dendritic microstructures using both realistic material parameters and experimentally relevant processing conditions, thus allowing for the first time direct comparison of phase field computations with laboratory observations. This work has been well received by the materials science and physics communities, and has led to several opportunities for collaboration with scientists working on experimental investigations of pattern selection and segregation in solidification. While we have been able to pursue these collaborations to a limited extent, with some important findings, this project focuses specifically on those collaborations. We have two target collaborations: with Prof. Glicksman's group working on the Isothermal Dendritic Growth Experiment (IDGE), and with Prof. Poirier's group studying directional solidification in Pb-Sb alloys. These two space experiments match well with our two thrusts in modeling, one for pure materials, as in the IDGE, and the other directional solidification. Such collaboration will benefit all of the research groups involved, and will provide for rapid dissemination of the results of our work where it will have significant impact.

  15. 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. PMID:19045253

  16. Growth kinetics in a phase field model with continuous symmetry

    NASA Astrophysics Data System (ADS)

    Marini Bettolo Marconi, Umberto; Crisanti, Andrea

    1996-07-01

    We discuss the static and kinetic properties of a Ginzburg-Landau spherically symmetric O(N) model recently introduced [U. Marini Bettolo Marconi and A. Crisanti, Phys. Rev. Lett. 75, 2168 (1995)] in order to generalize the so-called phase field model of Langer [Rev. Mod. Phys. 52, 1 (1980); Science 243, 1150 (1989)]. The Hamiltonian contains two O(N) invariant fields φ and U bilinearly coupled. The order parameter field φ evolves according to a nonconserved dynamics, whereas the diffusive field U follows a conserved dynamics. In the limit N-->∞ we obtain an exact solution, which displays an interesting kinetic behavior characterized by three different growth regimes. In the early regime the system displays normal scaling and the average domain size grows as t1/2; in the intermediate regime one observes a finite wave-vector instability, which is related to the Mullins-Sekerka instability; finally, in the late stage the structure function has a multiscaling behavior, while the domain size grows as t1/4.

  17. 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.

  18. 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. PMID:20738819

  19. Statistical models for the control phase of clinical monitoring.

    PubMed

    Stevens, Richard J; Oke, Jason; Perera, Rafael

    2010-08-01

    The rise in the prevalence of chronic conditions means that these are now the leading causes of death and disability worldwide, accounting for almost 60% of all deaths and 43% of the global burden of disease. Management of chronic conditions requires both effective treatment and ongoing monitoring. Although costs related to monitoring are substantial, there is relatively little evidence on its effectiveness. Monitoring is inherently different to diagnosis in its use of regularly repeated tests, and increasing frequency can result in poorer rather than better statistical properties because of multiple testing in the presence of high variability. We present here a general framework for modelling the control phase of a monitoring programme, and for the estimation of quantities of potential clinical interest such as the ratio of false to true positive tests. We show how four recent clinical studies of monitoring cardiovascular disease, hypertension, diabetes and HIV infection can be thought as special cases of this framework; as well as using this framework to clarify the choice of estimation and calculation methods available. Noticeably, in each of the presented examples over-frequent monitoring appears to be a greater problem than under-frequent monitoring. We also present recalculations of results under alternative conditions, illustrating conceptual decisions about modelling the true or observed value of a clinical measure. PMID:20442195

  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

  1. Two-phase Damage Models of Magma Fracturing

    NASA Astrophysics Data System (ADS)

    Cai, Z.; Bercovici, D.

    2011-12-01

    Damage and fracturing in two-phase and porous flows are relevant for geological process such as magma-fracturing during melt migration and hydro-fracturing of crustal rocks for carbon sequestration and shale-gas recovery. These fracturing processes are associated with the propagation of a pore-generating damage front ahead of high-pressure fluid injection. We therefore examine the propagation of porous flow in a damageable matrix by applying the two-phase theory for compaction and damage proposed by Bercovici et al. [2001]; Bercovici and Ricard [2003]. The movement of the fluid and the solid is governed by the two phase flow laws, while damage (void generation and microcracking) is treated by considering the generation of interfacial surface energy by deformational work. Calculations of one dimensional (1-D) flow of fluid migrating buoyantly through compacting and damageable matrix show that damage is mitigated in steady-state largely because of pressure loss at the fluid front. However, in time-dependent flows, linear stability analysis shows that the propagation velocity of porosity waves is strongly dependent on damage. In the damage-free case porosity waves are dispersive in that wave-speed decreases with wavenumber (inverse wavelength); however with damage the dispersion flattens and beyond a critical damage reverses (the wave speed increases with wave number). Since normal dispersive behavior balances breaking in the nonlinear wave case, such reversed dispersion implies that damage has a profound effect in the nonlinear limit by facilitating wave front steepening and high-speed shocks. Nonlinear solitary wave solutions are obtained numerically and show that the transmission of porosity waves induce high stress and damage that can push the damage front forward. With damage the porosity waves sharpen and calculations suggest that they can transform from shape-conserving solitary waves into faster shock waves, which is also predicted by the linear theory. Such

  2. A phase-field model for the solidification of multicomponent and multiphase alloys

    NASA Astrophysics Data System (ADS)

    Qin, R. S.; Wallach, E. R.; Thomson, R. C.

    2005-05-01

    A phase-field model for the simulation of solidification of a multicomponent and multiphase systems has been developed, which is based on an earlier developed multiphase field model for binary alloys and a phase-field multicomponent model for single-solid-phase systems. After incorporation with alloy thermodynamics and commercial software for the calculation of phase equilibria, the model has been implemented to study the microstructural evolution of an Al-11.5 mol% Si-0.9 mol% Cu-0.4 mol% Fe alloy. Numerical results for the morphological evolution of primary aluminium, silicon and AlFeSi intermetallic phases agree with experimental observations very well.

  3. Superconductor-insulator phase transition in the boson Hubbard model

    SciTech Connect

    Kampf, A.P. ); Zimanyi, G.T. Department of Physics, University of California, Davis, California 95616 )

    1993-01-01

    We investigate the superconductor-insulator phase transition in the two-dimensional boson Hubbard system with short-range interactions. Fluctuations of [ital both] the phase and the amplitude of the superfluid order parameter are included in the determination of the phase diagram at zero and finite temperatures. The mean-field phase boundary is compared to quantum Monte Carlo results. We also calculate the frequency-dependent conductivity in the vicinity of the phase transition and find it universal at the multicritical point.

  4. 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.

  5. 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. PMID:27371024

  6. Dispersion and phase shifts of torsional waves in forward models

    NASA Astrophysics Data System (ADS)

    Cox, G. A.; Livermore, P. W.; Mound, J. E.

    2013-12-01

    Torsional Alfvén waves have been thought to exist in the Earth's core since their theoretical prediction by Braginsky in 1970. More recently, they have been inferred from observations of secular variation and length of day, and also observed in geodynamo simulations. These inferences from geophysical data have provided an important means of estimating core properties such as viscosity and internal magnetic field strength. We produce 1D forward models of torsional waves in the Earth's core, also known as torsional oscillations, and study their evolution in a cylinder, a full sphere and an equatorially symmetric spherical shell. The key features of torsional waves in our models are: geometric dispersion, phase shifts and internal reflections. In all three core geometries, we find that travelling torsional waves undergo significant geometric dispersion that increases with successive reflections from the boundaries such that an initial wave pulse becomes unidentifiable within three transits of the core. This dispersion partly arises due to low amplitude wakes trailing behind sharply defined pulses during propagation, a phenomenon that is linked to the failure of Huygens' principle in the geometric setting of torsional waves. We investigate the relationship between geometric dispersion and wavelength, concluding that long wavelength features are more dispersive than short wavelength features. This result is particularly important because torsional waves inferred from secular variation are relatively long wavelength, and are therefore likely to undergo significant dispersion within the Earth's core. Torsional waves in all three geometries are reflected at the equator of the core-mantle boundary with the same sign as the incident wave, but display more complicated behaviour at the rotation axis. In a cylindrical core, the analytic solutions to the torsional wave equation are known. We use these to derive an expression for the phase shift that torsional waves undergo upon

  7. Phase diagram calculation of AIIIBV binary solutions of the eutectic type in the generalized lattice model

    NASA Astrophysics Data System (ADS)

    Panov, G. A.; Zakharov, M. A.

    2015-11-01

    The present work is devoted to the phase diagrams calculation of AIIIBV systems within the framework of the generalized lattice model taking account of volume effects. The theoretically calculated phase diagram is compared with the corresponding experimental diagrams.

  8. Random-diluted triangular plaquette model: Study of phase transitions in a kinetically constrained model

    NASA Astrophysics Data System (ADS)

    Franz, Silvio; Gradenigo, Giacomo; Spigler, Stefano

    2016-03-01

    We study how the thermodynamic properties of the triangular plaquette model (TPM) are influenced by the addition of extra interactions. The thermodynamics of the original TPM is trivial, while its dynamics is glassy, as usual in kinetically constrained models. As soon as we generalize the model to include additional interactions, a thermodynamic phase transition appears in the system. The additional interactions we consider are either short ranged, forming a regular lattice in the plane, or long ranged of the small-world kind. In the case of long-range interactions we call the new model the random-diluted TPM. We provide arguments that the model so modified should undergo a thermodynamic phase transition, and that in the long-range case this is a glass transition of the "random first-order" kind. Finally, we give support to our conjectures studying the finite-temperature phase diagram of the random-diluted TPM in the Bethe approximation. This corresponds to the exact calculation on the random regular graph, where free energy and configurational entropy can be computed by means of the cavity equations.

  9. Random-diluted triangular plaquette model: Study of phase transitions in a kinetically constrained model.

    PubMed

    Franz, Silvio; Gradenigo, Giacomo; Spigler, Stefano

    2016-03-01

    We study how the thermodynamic properties of the triangular plaquette model (TPM) are influenced by the addition of extra interactions. The thermodynamics of the original TPM is trivial, while its dynamics is glassy, as usual in kinetically constrained models. As soon as we generalize the model to include additional interactions, a thermodynamic phase transition appears in the system. The additional interactions we consider are either short ranged, forming a regular lattice in the plane, or long ranged of the small-world kind. In the case of long-range interactions we call the new model the random-diluted TPM. We provide arguments that the model so modified should undergo a thermodynamic phase transition, and that in the long-range case this is a glass transition of the "random first-order" kind. Finally, we give support to our conjectures studying the finite-temperature phase diagram of the random-diluted TPM in the Bethe approximation. This corresponds to the exact calculation on the random regular graph, where free energy and configurational entropy can be computed by means of the cavity equations. PMID:27078408

  10. CASCADER: An m-chain gas-phase radionuclide transport and fate model. [CASCADER Model

    SciTech Connect

    Lindstrom, F.T.; Cawlfield, D.E.; Emer, D.F.; Shott, G.J.; Donahue, M.E.

    1992-06-01

    Chemicals and radionuclides move either in the gas-phase, liquid-phase, or both phases in soils. They may be acted upon by either biological or abiotic processes as they are advected and/or dispersed. Furthermore, parent and daughter radionuclides may decay as they are transported in the soil. CASCADER is a gas-phase, one space dimensional transport and fate model for an m-chain of radionuclides in very dry soil. This model contains barometric pressure-induced advection and diffusion together with linear irreversible and linear reversible sorption for each radionuclide. The advocation velocity is derived from an embedded air-pumping submodel. The airpumping submodel is based on an assumption of isothermal conditions and is barometric pressure driven. CASCADER allows the concentration of source radionuclides to decay via the classical Bateman chain of simple, first-order kinetic processes. The transported radionuclides also decay via first-order processes while in the soil. A mass conserving, flux-type inlet and exit set of boundary conditions is used. The user must supply the initial distribution for the parent radionuclide in the soil. The initial daughter distribution is found using equilibrium rules. The model is user friendly as it uses a prompt-driven, free-form input. The code is ANSI standard Fortran 77.

  11. A novel sorptive extraction method based on polydimethylsiloxane frit for determination of lung cancer biomarkers in human serum.

    PubMed

    Xu, Hui; Wang, Shuyu

    2012-04-29

    In this study, a porous polypropylene frit was coated with polydimethylsiloxane (PDMS) as extraction medium, based on the home-made PDMS-frit, a rapid, simple and sensitive sorptive extraction method was established for analysis of potential biomarkers of lung cancer (hexanal and heptanal) in human serum samples. In the method, derivatization and extraction occurred simultaneously on the PDMS-frit, then the loaded frit was ultrasonically desorbed in acetonitrile. Polymerization, derivatization-extraction and desorption conditions were optimized. Under the optimal conditions, satisfactory results were gained, a wide linear application range was obtained in the range of 0.002-5.0 μmol L(-1) (R>0.997) for two aldehydes, the detection limits (SN(-1)=3) were 0.5 nmol L(-1) for hexanal and 0.4 nmol L(-1) for heptanal. The relative standard deviations (RSDs, n=5) of the method were below 7.9% and the recoveries were above 72.7% for the spiked serum. All these results hint that the proposed method is potential for disease markers analysis in complex biological samples. PMID:22483210

  12. Detection of phthalate esters in seawater by stir bar sorptive extraction and gas chromatography-mass spectrometry.

    PubMed

    Si, Qingqing; Li, Fengmin; Gao, Chenchen; Wang, Cong; Wang, Zhenyu; Zhao, Jian

    2016-07-15

    We developed the stir bar sorptive extraction (SBSE)-gas chromatography-mass spectrometry (GC-MS) method to detect 15 kinds of PAEs in seawater. The stir bars (20mm in length and 1mm in film thickness) coated with 150μL of polydimethylsiloxane (PDMS) were found to demonstrate the optimal extraction of PAEs. The optimal conditions were as follows: extraction time of 2h, extraction temperature of 25°C, sodium chloride of 5%, methanol of 10%, analytical time of 50min, and methanol-acetonitrile (4:1) as the solvent. SBSE-GC-MS revealed that under the set temperature, the chromatographic peaks of all 15 PAEs can appear with complete separation. The detection limit ranged from 0.07μg/L to 5.71μg/L, whereas the limit of quantification ranged from 0.023μg/L to 193μg/L, and the correlation coefficients between the chromatographic peak area and concentration of the PAEs were greater than 0.92. PMID:27157609

  13. [Application of Stir Bar Sorptive Extraction and Gas Chromatograph Mass Spectrometer to the Phthalic Acid Esters Analysis in Seawater].

    PubMed

    Gao, Chen-chen; Li, Feng-min; Lu, Lun; Sun, Yue

    2015-10-01

    For the determination of trace amounts of phthalic acid esters (PAEs) in complex seawater matrix, a stir bar sorptive extraction gas chromatography mass spectrometry (SBSE-GC-MS) method was established. Dimethyl phthalate (DMP), diethyl phthalate (DEP), dibutyl phthalate (DBP), butyl benzyl phthalate (BBP), dibutyl phthalate (2-ethylhexyl) phthalate (DEHP) and dioctyl phthalate (DOP) were selected as study objects. The effects of extraction time, amount of methanol, amount of sodium chloride, desorption time and desorption solvent were optimized. The method of SBSE-GC-MS was validated through recoveries and relative standard deviation. The optimal extraction time was 2 h. The optimal methanol content was 10%. The optimal sodium chloride content was 5% . The optimal desorption time was 50 min. The optimal desorption solvent was the mixture of methanol to acetonitrile (4:1, volume: volume). The linear relationship between the peak area and the concentration of PAEs was relevant. The correlation coefficients were greater than 0.997. The detection limits were between 0.25 and 174.42 ng x L(-1). The recoveries of different concentrations were between 56.97% and 124.22% . The relative standard deviations were between 0.41% and 14.39%. On the basis of the method, several estuaries water sample of Jiaozhou Bay were detected. DEP was detected in all samples, and the concentration of BBP, DEHP and DOP were much higher than the rest. PMID:26841630

  14. A novel stir bar sorptive extraction coating based on monolithic material for apolar, polar organic compounds and heavy metal ions.

    PubMed

    Huang, Xiaojia; Qiu, Ningning; Yuan, Dongxing; Huang, Benli

    2009-04-15

    In this study, a novel stir bar sorptive extraction (SBSE) based on monolithic material (SBSEM) was prepared. The monolithic material was obtained by in situ copolymerization of vinylpyrrolidone and divinylbenzene in the presence of a porogen solvent containing cyclohexanol and 1-dodecanol with azobisisobutyronitrile as initiator. The influences of polymerization conditions on the extraction efficiencies were investigated, using phenol and p-nitrophenol as detected solutes. The monolithic material was characterized by various techniques, such as elemental analysis, scanning electron microscopy, mercury intrusion porosimetry, infrared spectroscopy. Polycyclic aromatic hydrocarbons were used to investigate the extraction efficiencies of SBSEM for apolar analytes. Hormones, aromatic amines and phenols were selected as test analytes to investigate the extraction efficiencies of SBSEM for weakly and strongly polar compounds. The results showed that the new SBSEM could enrich the above-mentioned organic compounds effectively. It is worthy to mention that the SBSEM can enrich some heavy metal ions, such as Cu(2+), Pb(2+), Cr(3+) and Cd(2+), through coordination adsorption. To our best knowledge, that is the first to use SBSE to enrich heavy metal ions. PMID:19174210

  15. Headspace sorptive extraction for the analysis of organotin compounds using thermal desorption and gas chromatography with mass spectrometry.

    PubMed

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

    2013-03-01

    A method based on headspace sorptive extraction (HSSE) in combination with thermal desorption-gas chromatography-mass spectrometry (TD-GC-MS) has been developed for the simultaneous determination of six organotin compounds (OTCs), corresponding to mono- and di-substituted methyltin, butyltin and octyltin species. Several parameters affecting both the headspace extraction and thermal desorption steps were carefully optimized using multivariate designs. Analytes were derivatized by in situ ethylation with sodium tetraethylborate. The optimized method was applied to the analysis of water samples of different origins, as well as to checking the migration of the studied compounds from commercially available plastic containers to the adequate liquid simulant. Quantification was carried out against aqueous calibration curves using diphenyltin as internal standard, providing detection limits of between 1.7 and 7.0 ng(Sn) L(-1), depending on the compound, and repeatabilities lower than 10% in terms of relative standard deviation. The applicability of the method was assessed by means of recovery studies and satisfactory values for all compounds were attained. The release of OTCs from the tested packages to the liquid simulant was confirmed, concentrations as high as 2.4 μg(Sn) L(-1) being found for dioctyltin. Even though the proposed method was developed for organotin halides, its application to an organotin ester shows its suitability for determining these compounds in migration assays. PMID:23357745

  16. Potentialities of polyurethane foams for trace level analysis of triazinic metabolites in water matrices by stir bar sorptive extraction.

    PubMed

    Portugal, Fátima C M; Pinto, Moisés L; Pires, João; Nogueira, J M F

    2010-06-01

    Polyurethane (PU) foams were applied for stir bar sorptive extraction of five triazinic metabolites (desethyl-2-hydroxyatrazine, desisopropylatrazine, desethylatrazine, 2-hydroxyatrazine and desethylterbuthylazine) in water matrices, followed by liquid desorption and high performance liquid chromatography with diode array detection (SBSE(PU)-LD/HPLC-DAD). The optimum conditions for SBSE(PU)-LD were 5h of extraction (1000 rpm) and 5% (v/v) of methanol for the analysis of desethyl-2-hydroxyatrazine and 2-hydroxyatrazine, 15% (w/v) of sodium chloride for the remaining compounds and acetonitrile as back-extraction solvent (5 mL) under ultrasonic treatment (60 min). The methodology provided recoveries up to 26.3%, remarkable precision (RSD<2.4%), excellent linear dynamic ranges between 5.0 and 122.1 microg/L (r(2)>0.9993) and convenient detection limits (0.4-1.3 microg/L). The proposed method was applied in the analysis of triazinic metabolites in tap, river and ground waters, with remarkable performance and negligible matrix effects. The comparison of the recoveries obtained by PU and commercial stir bars was also performed, where the yields achieved with the former were up to ten times higher proving that PU is appropriate for analysis at trace level of this type of polar compounds in water matrices. PMID:20434162

  17. Analysis for chloroanisoles and chlorophenols in cork by stir bar sorptive extraction and gas chromatography-mass spectrometry.

    PubMed

    Callejon, R M; Troncoso, A M; Morales, M L

    2007-03-30

    A complete methodology for the determination of chloroanisoles and chlorophenols in cork material is proposed. The determination is accomplished by means of a previous liquid-solid extraction followed by stir bar sorptive extraction (SBSE) coupled to gas chromatography-mass spectrometry (GC-MS). Two different liquid-solid extraction experiments were conducted and eight compounds considered (2,6-dichloroanisole, 2,4-dichloroanisole, 2,4,6-trichloroanisole, 2,4,6-trichlorophenol, 2,3,4,6-tetrachloroanisole, 2,3,4,6-tetrachlorophenol, pentachloroanisole and pentachlorophenol). From the results obtained we can conclude that high volume extraction extending extraction time up to 24h is the best choice if we have to release compounds from the inner surfaces of cork stoppers. Recovery percentages ranged from 51% for pentachloroanisole to 81% for 2,4-dichloroanisole. This method allows the determination of an array of compounds involved in cork taint at very low levels from 1.2ng g(-1) for 2,4,6-tricholoroanisole to 23.03ng g(-1) for 2,3,4,6-tetrachlorophenol. PMID:19071569

  18. Numerical methods for improving sensitivity analysis and parameter estimation of virus transport simulated using sorptive-reactive processes

    USGS Publications Warehouse

    Barth, G.; Hill, M.C.

    2005-01-01

    Using one- and two-dimensional homogeneous simulations, this paper addresses challenges associated with sensitivity analysis and parameter estimation for virus transport simulated using sorptive-reactive processes. Head, flow, and conservative- and virus-transport observations are considered. The paper examines the use of (1) observed-value weighting, (2) breakthrough-curve temporal moment observations, and (3) the significance of changes in the transport time-step size. The results suggest that (1) sensitivities using observed-value weighting are more susceptible to numerical solution variability, (2) temporal moments of the breakthrough curve are a more robust measure of sensitivity than individual conservative-transport observations, and (3) the transport-simulation time step size is more important than the inactivation rate in solution and about as important as at least two other parameters, reflecting the ease with which results can be influenced by numerical issues. The approach presented allows more accurate evaluation of the information provided by observations for estimation of parameters and generally improves the potential for reasonable parameter-estimation results. ?? 2004 Elsevier B.V. All rights reserved.

  19. Determination of dimethyl trisulfide in rabbit blood using stir bar sorptive extraction gas chromatography-mass spectrometry.

    PubMed

    Manandhar, Erica; Maslamani, Nujud; Petrikovics, Ilona; Rockwood, Gary A; Logue, Brian A

    2016-08-26

    Cyanide poisoning by accidental or intentional exposure poses a severe health risk. The current Food and Drug Administration approved antidotes for cyanide poisoning can be effective, but each suffers from specific major limitations concerning large effective dosage, delayed onset of action, or dependence on enzymes generally confined to specific organs. Dimethyl trisulfide (DMTS), a sulfur donor that detoxifies cyanide by converting it into thiocyanate (a relatively nontoxic cyanide metabolite), is a promising next generation cyanide antidote. Although a validated analytical method to analyze DMTS from any matrix is not currently available, one will be vital for the approval of DMTS as a therapeutic agent against cyanide poisoning. Hence, a stir bar sorptive extraction (SBSE) gas chromatography - mass spectrometry (GC-MS) method was developed and validated for the analysis of DMTS from rabbit whole blood. Following acid denaturation of blood, DMTS was extracted into a polydimethylsiloxane-coated stir bar. The DMTS was then thermally desorbed from the stir bar and analyzed by GC-MS. The limit of detection of DMTS using this method was 0.06μM with dynamic range from 0.5-100μM. For quality control standards, the precision, as measured by percent relative standard deviation, was below 10%, and the accuracy was within 15% of the nominal concentration. The method described here will allow further investigations of DMTS as a promising antidote for cyanide poisoning. PMID:27477518

  20. Phase diagram of the Kondo lattice model with a superlattice potential

    NASA Astrophysics Data System (ADS)

    Silva-Valencia, J.; Franco, R.; Figueira, M. S.

    2016-02-01

    We study the ground state of a Kondo lattice model where the free carries undergo a superlattice potential. Using the density matrix renormalization group method, we establish that the model exhibits a ferromagnetic phase and spiral phase whose boundaries in the phase diagram depend on the depth of the potential. Also, we observed that the spiral to ferromagnetic quantum phase transition can be tuned by changing the local coupling or the superlattice strength.

  1. Statistical mechanical and quantum mechanical modeling of condensed phase systems

    NASA Astrophysics Data System (ADS)

    Labrosse, Matthew R.

    Understanding adsorption in nanoporous media is vital to improving their use in industrial applications such as fluid storage and separations processes. One major objective of this research is to shed light on an on-going controversy in literature over where gases adsorb on single walled carbon nanotube bundles. Grand-canonical Monte Carlo simulations have been performed using models of carbon nanotube bundles composed of tubes of all the same diameter (homogeneous) and tubes of different diameters (heterogeneous). We used three metrics with which we compared our simulation results to those found in experiments on carbon nanotubes: the specific surface area, the isosteric heat of adsorption, and the adsorption capacity. Simulations of classically behaved fluids Ar, CH4, and Xe indicate that nanotubes prepared by the HiPco process are best described by a heterogeneous bundle model with ˜11% of the nanotubes opened. Ne gas requires additional considerations to describe the quantum effects at the temperatures of interest, which have been implemented by the Feynman-Hibbs approximation. Overall, calculated results from Ne simulations are consistent with those from classical fluids. However, Ne simulations strongly indicate that the small interstitial channels formed by exactly three nanotubes are closed. Combined with previous studies on classically behaved fluids Ar, CH4, and Xe, experimental data including Ne are best matched by hetergeneous bundles with ˜11% open-ended nanotubes. The development of a heterogeneous Co/C/O reactive force field (ReaxFF) potential has also been a major objective of this research. ReaxFF provides a method to describe bond-breaking and bond-forming events that can be applied to large-scale molecular dynamics (MD) simulations. This many-bodied semi-empirical potential has been trained from ab initio density functional theory (DFT) calculations. The training set originally included descriptions of bulk and surface condensed phase cobalt

  2. Leaching modelling of slurry-phase carbonated steel slag.

    PubMed

    Costa, G; Polettini, A; Pomi, R; Stramazzo, A

    2016-01-25

    In the present work the influence of accelerated mineral carbonation on the leaching behaviour of basic oxygen furnace steel slag was investigated. The environmental behaviour of the material as evaluated through the release of major elements and toxic metals under varying pH conditions was the main focus of the study. Geochemical modelling of the eluates was used to derive a theoretical description of the underlying leaching phenomena for the carbonated material as compared to the original slag. Among the investigated elements, Ca and Si were most appreciably affected by carbonation. A very clear effect of carbonation on leaching was observed for silicate phases, and lower-Ca/Si-ratio minerals were found to control leaching in carbonated slag eluates as compared to the corresponding untreated slag sample as a result of Ca depletion from the residual slag particles. Clear evidence was also gained of solubility control for Ca, Mg and Mn by a number of carbonate minerals, indicating a significant involvement of the original slag constituents in the carbonation process. The release of toxic metals (Zn, V, Cr, Mo) was found to be variously affected by carbonation, owing to different mechanisms including pH changes, dissolution/precipitation of carbonates as well as sorption onto reactive mineral surfaces. The leaching test results were used to derive further considerations on the expected metal release levels on the basis of specific assumptions on the relevant pH domains for the untreated and carbonated slag. PMID:26489916

  3. Phase transition in a spatial Lotka-Volterra model

    SciTech Connect

    Szabo, Gyorgy; Czaran, Tamas

    2001-06-01

    Spatial evolution is investigated in a simulated system of nine competing and mutating bacterium strains, which mimics the biochemical war among bacteria capable of producing two different bacteriocins (toxins) at most. Random sequential dynamics on a square lattice is governed by very symmetrical transition rules for neighborhood invasions of sensitive strains by killers, killers by resistants, and resistants by sensitives. The community of the nine possible toxicity/resistance types undergoes a critical phase transition as the uniform transmutation rates between the types decreases below a critical value P{sub c} above that all the nine types of strains coexist with equal frequencies. Passing the critical mutation rate from above, the system collapses into one of three topologically identical (degenerated) states, each consisting of three strain types. Of the three possible final states each accrues with equal probability and all three maintain themselves in a self-organizing polydomain structure via cyclic invasions. Our Monte Carlo simulations support that this symmetry-breaking transition belongs to the universality class of the three-state Potts model.

  4. Semiphenomenological model for gas-liquid phase transitions.

    PubMed

    Benilov, E S; Benilov, M S

    2016-03-01

    We examine a rarefied gas with inter-molecular attraction. It is argued that the attraction force amplifies random density fluctuations by pulling molecules from lower-density regions into high-density regions and thus may give rise to an instability. To describe this effect, we use a kinetic equation where the attraction force is taken into account in a way similar to how electromagnetic forces in plasma are treated in the Vlasov model. It is demonstrated that the instability occurs when the temperature T is lower than a certain threshold value T(s) depending on the gas density. It is further shown that, even if T is only marginally lower than T(s), the instability generates clusters with density much higher than that of the gas. These results suggest that the instability should be interpreted as a gas-liquid phase transition, with T(s) being the temperature of saturated vapor and the high-density clusters representing liquid droplets. PMID:27078333

  5. Phase transition in a spatial Lotka-Volterra model

    NASA Astrophysics Data System (ADS)

    Szabó, György; Czárán, Tamás

    2001-06-01

    Spatial evolution is investigated in a simulated system of nine competing and mutating bacterium strains, which mimics the biochemical war among bacteria capable of producing two different bacteriocins (toxins) at most. Random sequential dynamics on a square lattice is governed by very symmetrical transition rules for neighborhood invasions of sensitive strains by killers, killers by resistants, and resistants by sensitives. The community of the nine possible toxicity/resistance types undergoes a critical phase transition as the uniform transmutation rates between the types decreases below a critical value Pc above that all the nine types of strains coexist with equal frequencies. Passing the critical mutation rate from above, the system collapses into one of three topologically identical (degenerated) states, each consisting of three strain types. Of the three possible final states each accrues with equal probability and all three maintain themselves in a self-organizing polydomain structure via cyclic invasions. Our Monte Carlo simulations support that this symmetry-breaking transition belongs to the universality class of the three-state Potts model.

  6. Dynamic phase transitions and dynamic phase diagrams of the Ising model on the Shastry-Sutherland lattice

    NASA Astrophysics Data System (ADS)

    Deviren, Şeyma Akkaya; Deviren, Bayram

    2016-03-01

    The dynamic phase transitions and dynamic phase diagrams are studied, within a mean-field approach, in the kinetic Ising model on the Shastry-Sutherland lattice under the presence of a time varying (sinusoidal) magnetic field by using the Glauber-type stochastic dynamics. The time-dependence behavior of order parameters and the behavior of average order parameters in a period, which is also called the dynamic order parameters, as a function of temperature, are investigated. Temperature dependence of the dynamic magnetizations, hysteresis loop areas and correlations are investigated in order to characterize the nature (first- or second-order) of the dynamic phase transitions as well as to obtain the dynamic phase transition temperatures. We present the dynamic phase diagrams in the magnetic field amplitude and temperature plane. The phase diagrams exhibit a dynamic tricritical point and reentrant phenomena. The phase diagrams also contain paramagnetic (P), Néel (N), Collinear (C) phases, two coexistence or mixed regions, (N+C) and (N+P), which strongly depend on interaction parameters.

  7. Predictability of enantiomeric chromatographic behavior on various chiral stationary phases using typical reversed phase modeling software.

    PubMed

    Wagdy, Hebatallah A; Hanafi, Rasha S; El-Nashar, Rasha M; Aboul-Enein, Hassan Y

    2013-09-01

    Pharmaceutical companies worldwide tend to apply chiral chromatographic separation techniques in their mass production strategy rather than asymmetric synthesis. The present work aims to investigate the predictability of chromatographic behavior of enantiomers using DryLab HPLC method development software, which is typically used to predict the effect of changing various chromatographic parameters on resolution in the reversed phase mode. Three different types of chiral stationary phases were tested for predictability: macrocyclic antibiotics-based columns (Chirobiotic V and T), polysaccharide-based chiral column (Chiralpak AD-RH), and protein-based chiral column (Ultron ES-OVM). Preliminary basic runs were implemented, then exported to DryLab after peak tracking was accomplished. Prediction of the effect of % organic mobile phase on separation was possible for separations on Chirobiotic V for several probes: racemic propranolol with 97.80% accuracy; mixture of racemates of propranolol and terbutaline sulphate, as well as, racemates of propranolol and salbutamol sulphate with average 90.46% accuracy for the effect of percent organic mobile phase and average 98.39% for the effect of pH; and racemic warfarin with 93.45% accuracy for the effect of percent organic mobile phase and average 99.64% for the effect of pH. It can be concluded that Chirobiotic V reversed phase retention mechanism follows the solvophobic theory. PMID:23775938

  8. Phase transitions of the q-state Potts model on multiply-laced Sierpinski gaskets

    NASA Astrophysics Data System (ADS)

    Tian, Liang; Ma, Hui; Guo, Wenan; Tang, Lei-Han

    2013-05-01

    We present an exact solution of the q-state Potts model on a class of generalized Sierpinski fractal lattices. The model is shown to possess an ordered phase at low temperatures and a continuous transition to the high temperature disordered phase at any q ≥ 1. Multicriticality is observed in the presence of a symmetry-breaking field. Exact renormalization group analysis yields the phase diagram of the model and a complete set of critical exponents at various transitions.

  9. Multi-phase SPH modelling of violent hydrodynamics on GPUs

    NASA Astrophysics Data System (ADS)

    Mokos, Athanasios; Rogers, Benedict D.; Stansby, Peter K.; Domínguez, José M.

    2015-11-01

    This paper presents the acceleration of multi-phase smoothed particle hydrodynamics (SPH) using a graphics processing unit (GPU) enabling large numbers of particles (10-20 million) to be simulated on just a single GPU card. With novel hardware architectures such as a GPU, the optimum approach to implement a multi-phase scheme presents some new challenges. Many more particles must be included in the calculation and there are very different speeds of sound in each phase with the largest speed of sound determining the time step. This requires efficient computation. To take full advantage of the hardware acceleration provided by a single GPU for a multi-phase simulation, four different algorithms are investigated: conditional statements, binary operators, separate particle lists and an intermediate global function. Runtime results show that the optimum approach needs to employ separate cell and neighbour lists for each phase. The profiler shows that this approach leads to a reduction in both memory transactions and arithmetic operations giving significant runtime gains. The four different algorithms are compared to the efficiency of the optimised single-phase GPU code, DualSPHysics, for 2-D and 3-D simulations which indicate that the multi-phase functionality has a significant computational overhead. A comparison with an optimised CPU code shows a speed up of an order of magnitude over an OpenMP simulation with 8 threads and two orders of magnitude over a single thread simulation. A demonstration of the multi-phase SPH GPU code is provided by a 3-D dam break case impacting an obstacle. This shows better agreement with experimental results than an equivalent single-phase code. The multi-phase GPU code enables a convergence study to be undertaken on a single GPU with a large number of particles that otherwise would have required large high performance computing resources.

  10. Discontinuous non-equilibrium phase transition in a threshold Schloegl model for autocatalysis: Generic two-phase coexistence and metastability

    SciTech Connect

    Wang, Chi -Jen; Liu, Da -Jiang; Evans, James W.

    2015-04-28

    Threshold versions of Schloegl’s model on a lattice, which involve autocatalytic creation and spontaneous annihilation of particles, can provide a simple prototype for discontinuous non-equilibrium phase transitions. These models are equivalent to so-called threshold contact processes. A discontinuous transition between populated and vacuum states can occur selecting a threshold of N ≥ 2 for the minimum number, N, of neighboring particles enabling autocatalytic creation at an empty site. Fundamental open questions remain given the lack of a thermodynamic framework for analysis. For a square lattice with N = 2, we show that phase coexistence occurs not at a unique value but for a finite range of particle annihilation rate (the natural control parameter). This generic two-phase coexistence also persists when perturbing the model to allow spontaneous particle creation. Such behavior contrasts both the Gibbs phase rule for thermodynamic systems and also previous analysis for this model. We find metastability near the transition corresponding to a non-zero effective line tension, also contrasting previously suggested critical behavior. As a result, mean-field type analysis, extended to treat spatially heterogeneous states, further elucidates model behavior.

  11. Discontinuous non-equilibrium phase transition in a threshold Schloegl model for autocatalysis: Generic two-phase coexistence and metastability

    DOE PAGESBeta

    Wang, Chi -Jen; Liu, Da -Jiang; Evans, James W.

    2015-04-28

    Threshold versions of Schloegl’s model on a lattice, which involve autocatalytic creation and spontaneous annihilation of particles, can provide a simple prototype for discontinuous non-equilibrium phase transitions. These models are equivalent to so-called threshold contact processes. A discontinuous transition between populated and vacuum states can occur selecting a threshold of N ≥ 2 for the minimum number, N, of neighboring particles enabling autocatalytic creation at an empty site. Fundamental open questions remain given the lack of a thermodynamic framework for analysis. For a square lattice with N = 2, we show that phase coexistence occurs not at a unique valuemore » but for a finite range of particle annihilation rate (the natural control parameter). This generic two-phase coexistence also persists when perturbing the model to allow spontaneous particle creation. Such behavior contrasts both the Gibbs phase rule for thermodynamic systems and also previous analysis for this model. We find metastability near the transition corresponding to a non-zero effective line tension, also contrasting previously suggested critical behavior. As a result, mean-field type analysis, extended to treat spatially heterogeneous states, further elucidates model behavior.« less

  12. Discontinuous non-equilibrium phase transition in a threshold Schloegl model for autocatalysis: Generic two-phase coexistence and metastability

    SciTech Connect

    Wang, Chi-Jen; Liu, Da-Jiang; Evans, James W.

    2015-04-28

    Threshold versions of Schloegl’s model on a lattice, which involve autocatalytic creation and spontaneous annihilation of particles, can provide a simple prototype for discontinuous non-equilibrium phase transitions. These models are equivalent to so-called threshold contact processes. A discontinuous transition between populated and vacuum states can occur selecting a threshold of N ≥ 2 for the minimum number, N, of neighboring particles enabling autocatalytic creation at an empty site. Fundamental open questions remain given the lack of a thermodynamic framework for analysis. For a square lattice with N = 2, we show that phase coexistence occurs not at a unique value but for a finite range of particle annihilation rate (the natural control parameter). This generic two-phase coexistence also persists when perturbing the model to allow spontaneous particle creation. Such behavior contrasts both the Gibbs phase rule for thermodynamic systems and also previous analysis for this model. We find metastability near the transition corresponding to a non-zero effective line tension, also contrasting previously suggested critical behavior. Mean-field type analysis, extended to treat spatially heterogeneous states, further elucidates model behavior.

  13. Model of High Temperature Phase Transitions in Metals

    NASA Astrophysics Data System (ADS)

    Filippov, E. S.

    2016-04-01

    On the basis of the assumption of the electron density fluctuation at the band degradation, a calculation parameter (the radius R) of the half-width of the probability distribution over the coordinate R is identified at the level of the maximum electron density fluctuation (at a maximum of the Gaussian function). Based on an analysis of the crystallization process and high polymorphic transformations bcc → fcc, the reasons for the formation of bcc, fcc, hexagonal, and tetragonal structures from the liquid phase, as well as for the high temperature bcc → hcp transition in the solid phase are established using the calculated parameter (the radius R) in the solid and liquid phases.

  14. Modeling of a Two-Phase Jet Pump with Phase Change, Shocks and Temperature-Dependent Properties

    NASA Technical Reports Server (NTRS)

    Sherif, S. A.

    1998-01-01

    One of the primary motivations behind this work is the attempt to understand the physics of a two-phase jet pump which constitutes part of a flow boiling test facility at NASA-Marshall. The flow boiling apparatus is intended to provide data necessary to design highly efficient two-phase thermal control systems for aerospace applications. The facility will also be capable of testing alternative refrigerants and evaluate their performance using various heat exchangers with enhanced surfaces. The test facility is also intended for use in evaluating single-phase performance of systems currently using CFC refrigerants. Literature dealing with jet pumps is abundant and covers a very wide array of application areas. Example application areas include vacuum pumps which are used in the food industry, power station work, and the chemical industry; ejector systems which have applications in the aircraft industry as cabin ventilators and for purposes of jet thrust augmentation; jet pumps which are used in the oil industry for oil well pumping; and steam-jet ejector refrigeration, to just name a few. Examples of work relevant to this investigation includes those of Fairuzov and Bredikhin (1995). While past researchers have been able to model the two-phase flow jet pump using the one-dimensional assumption with no shock waves and no phase change, there is no research known to the author apart from that of Anand (1992) who was able to account for condensation shocks. Thus, one of the objectives of this work is to model the dynamics of fluid interaction between a two-phase primary fluid and a subcooled liquid secondary fluid which is being injected employing atomizing spray injectors. The model developed accounts for phase transformations due to expansion, compression, and mixing. It also accounts for shock waves developing in the different parts of the jet pump as well as temperature and pressure dependencies of the fluid properties for both the primary two-phase mixture and the

  15. Results and Lessons Learned from Phase 1 of the Air Quality Model Evaluation International Initiative (AQMEII)

    EPA Science Inventory

    A summary of the key findings from the model evaluation studies performed for the Phase 1 annual 2006 North American and European simulations, as well as reflections on experiences gained during Phase 1 that will be important for guiding the implementation of Phase 2 of the Air Q...

  16. Treatment of incest perpetrators: a five-phase model.

    PubMed

    Frenken, J

    1994-04-01

    The author's experiences with treating fathers who committed incest and were sentenced to undergo therapy are discussed in this paper. The treatment consists of five phases. Following crisis intervention and assessment, an analysis is made of the sequence of events, thoughts, moods, and behaviors that precede sexual contact. In the third phase, the client's sense of guilt is brought out and he actively takes responsibility for the sexual abuse of his daughter. In the fourth phase, the origin of the sexual abuse is clarified as it is put into the context of his own problems and the problems within the family. In the fifth phase, strategies for relapse prevention are practiced. In addition there are partner-relationship sessions with the couple as well as family counseling sessions. Up to now none of the clients have recidivized. PMID:8187021

  17. Observing various phase transitions in the holographic model of superfluidity

    NASA Astrophysics Data System (ADS)

    Kuang, Xiao-Mei; Liu, Yunqi; Wang, Bin

    2012-08-01

    We study the gravity duals of supercurrent solutions in the anti-de Sitter (AdS) black hole background with general phase structure to describe both the first- and the second-order phase transitions at finite temperature in strongly interacting systems. We argue that the conductivity and the pair susceptibility can be possible phenomenological indications to distinguish the order of phase transitions. We extend our discussion to the AdS soliton configuration. Different from the black hole spacetime, in the probe limit, the first-order phase transition cannot be brought by introducing the spatial component of the vector potential of the gauge field in the AdS soliton background.

  18. A model of liquid phase sintering by the homogenization

    NASA Astrophysics Data System (ADS)

    Pernin, Jean-Noël; Clementz, Philippe

    We study the first stage of liquid phase sintering, when the particles rearrangement due to capillary forces is over. We give the boundary value problem satisfied by the displacement field of points of the medium in the phase of elastic compression of solid particles, for given capillary forces acting as a density of external forces, by using the homogenization method and we characterize the mechanical behavior of this constrained medium from the material properties of each elementary components.

  19. Topological Phase Transitions in the Repulsively Interacting Haldane-Hubbard Model

    NASA Astrophysics Data System (ADS)

    Vanhala, Tuomas I.; Siro, Topi; Liang, Long; Troyer, Matthias; Harju, Ari; Törmä, Päivi

    2016-06-01

    Using dynamical mean-field theory and exact diagonalization we study the phase diagram of the repulsive Haldane-Hubbard model, varying the interaction strength and the sublattice potential difference. In addition to the quantum Hall phase with Chern number C =2 and the band insulator with C =0 present already in the noninteracting model, the system also exhibits a C =0 Mott insulating phase, and a C =1 quantum Hall phase. We explain the latter phase by a spontaneous symmetry breaking where one of the spin components is in the Hall state and the other in the band insulating state.

  20. Modeling and Observations of Phase-Mask Trapezoidal Profiles with Grating-Fiber Image Reproduction

    NASA Technical Reports Server (NTRS)

    Lyons, Donald R.; Lindesay, James V.; Lee, Hyung R.; Ndlela, Zolili U.; Thompso, Erica J.

    2000-01-01

    We report on an investigation of the trapezoidal design and fabrication defects in phase masks used to produce Bragg reflection gratings in optical fibers. We used a direct visualization technique to examine the nonuniformity of the interference patterns generated by several phase masks. Fringe patterns from the phase masks are compared with the analogous patterns resulting from two-beam interference. Atomic force microscope imaging of the actual phase gratings that give rise to anomalous fringe patterns is used to determine input parameters for a general theoretical model. Phase masks with pitches of 0.566 and 1.059 microns are modeled and investigated.

  1. Phase separation in the t-J model. [in theory of high-temperature superconductors

    NASA Technical Reports Server (NTRS)

    Emery, V. J.; Lin, H. Q.; Kivelson, S. A.

    1990-01-01

    A detailed understanding of the motion of 'holes' in an antiferromagnet is of fundamental importance for the theory of high-temperature superconductors. It is shown here that, for the t-J model, dilute holes in an antiferromagnet are unstable against phase separation into a hole-rich and a no-hole phase. When the spin-exchange interaction J exceeds a critical value Jc, the hole-rich phase has no electrons. It is proposed that, for J slightly less than Jc, the hole-rich phase is a low-density superfluid of electron pairs. Phase separation in related models is briefly discussed.

  2. Spike patterning of a stochastic phase model neuron given periodic inhibition

    NASA Astrophysics Data System (ADS)

    Nesse, William H.; Clark, Gregory A.; Bressloff, Paul C.

    2007-03-01

    We present a phase model of a repetitively firing neuron possessing a phase-dependent stochastic response to periodic inhibition. We analyze the dynamics in terms of a stochastic phase map and determine the invariant phase distribution. We use the latter to compute both the distribution of interspike intervals (ISIs) and the stochastic winding number (mean firing rate) as a function of the input frequency. We show that only low-order phase locking persists in the presence of weak phase dependence, and is characterized statistically by a multimodal ISI distribution and a nonmonotonic variation in the stochastic winding number as a function of input frequency.

  3. Quantum phase transitions in an interacting atom-molecule boson model

    SciTech Connect

    Santos, G.; Foerster, A.; Mattei, E.; Dahmen, S. R.; Links, J.

    2010-06-15

    We study the quantum phase transitions of a model that describes the interconversion of interacting bosonic atoms and molecules. Using a classical analysis, we identify a threshold coupling line separating a molecular phase and a mixed phase. Through studies of the energy gap, von Neumann entanglement entropy, and fidelity, we give evidence that this line is associated with a boundary line in the ground-state phase diagram of the quantum system.

  4. Cyromazine imprinted polymers for selective stir bar sorptive extraction of melamine in animal feed and milk samples.

    PubMed

    Fan, Wenying; Gao, Mingqi; He, Man; Chen, Beibei; Hu, Bin

    2015-06-21

    In this work, a molecularly imprinted polymer (MIP) coated stir bar was prepared using a self-designed polytetrafluoroethylene (PTFE) mold and in situ polymerization, with cyromazine as the dummy template for the target melamine. The prepared MIP coated stir bar presented a uniform and porous surface as well as good chemical stability and selectivity for melamine. Based on it, a method of MIP coated stir bar sorptive extraction (SBSE) combined with high performance liquid chromatography-ultraviolet detection (HPLC-UV) was developed for the quantification of melamine in food samples. Significant factors affecting the extraction efficiency of melamine by MIP-SBSE, such as the extraction solvent and time, stirring rate, desorption solvent and time, were investigated thoroughly. Under the optimal conditions, the analytical performance of this method was evaluated. The detection limit of the developed method was 0.54 μg L(-1) for melamine with an enrichment factor of 42-fold and the relative standard deviation (RSD) of 6.1% (c = 5 μg L(-1), n = 7), and the linear range was 2-200 μg L(-1). The established method was applied for the determination of melamine in a variety of real samples including cat food, dog food, chicken feed A, chicken feed B and milk powder, and the recoveries for melamine in the spiked samples were in the range of 76.2-98.2%, 80.0-85.5%, 89.5-113%, 85.0-95.5% and 65.0-111%, respectively. The proposed method presented a good specific recognition ability and matrix interference resistance, and was demonstrated to be effective and sensitive for the analysis of melamine in animal food and milk samples. PMID:25875596

  5. A new anionic exchange stir bar sorptive extraction coating based on monolithic material for the extraction of inorganic anion.

    PubMed

    Huang, Xiaojia; Lin, Jianbing; Yuan, Dongxing

    2010-07-23

    A novel anionic exchange stir bar sorptive extraction (SBSE) coating based on poly(2-(methacryloyloxy)ethyltrimethylammonium chloride-co-divinylbenzene) monolithic material for the extraction of inorganic anion was prepared. The effect of preparation conditions such as ratio of functional monomer to cross-linker, content of porogenic solvent on the extraction efficiencies were investigated in detailed. The monolithic material was characterized by elemental analysis, scanning electron microscopy and infrared spectroscopy. In order to investigate the extraction capacity of the new coating for inorganic anion, the new SBSE was combined with ionic chromatography with conductivity detection, Br-, NO3-, PO4(3-) and SO4(2-) were selected as detected solutes. Several extractive parameters, including pH value and ionic strength in sample matrix, desorption solvent, extraction and desorption time were optimized. The results showed that strongly ionic strength did not favor the extraction of anlaytes. Under the optimum experimental conditions, low detection limits (S/N=3) and quantification limits (S/N=10) of the proposed method for the target anions were achieved within the range of 0.92-2.62 and 3.03-9.25 microg/L, respectively. The method also showed good linearity, simplicity, practicality and low cost for the extraction inorganic anions. Finally, the proposed method was successfully used to detect the two different trademarks of commercial purified water with satisfactory recovery in the range of 70.0-92.6%. To the best of our knowledge, this is the first to use SBSE to enrich inorganic anions. PMID:20576270

  6. Heavy metal removal mechanisms of sorptive filter materials for road runoff treatment and remobilization under de-icing salt applications.

    PubMed

    Huber, Maximilian; Hilbig, Harald; Badenberg, Sophia C; Fassnacht, Julius; Drewes, Jörg E; Helmreich, Brigitte

    2016-10-01

    The objective of this research study was to elucidate the removal and remobilization behaviors of five heavy metals (i.e., Cd, Cu, Ni, Pb, and Zn) that had been fixed onto sorptive filter materials used in decentralized stormwater treatment systems receiving traffic area runoff. Six filter materials (i.e., granular activated carbon, a mixture of granular activated alumina and porous concrete, granular activated lignite, half-burnt dolomite, and two granular ferric hydroxides) were evaluated in column experiments. First, a simultaneous preloading with the heavy metals was performed for each filter material. Subsequently, the remobilization effect was tested by three de-icing salt experiments in duplicate using pure NaCl, a mixture of NaCl and CaCl2, and a mixture of NaCl and MgCl2. Three layers of each column were separated to specify the attenuation of heavy metals as a function of depth. Cu and Pb were retained best by most of the selected filter materials, and Cu was often released the least of all metals by the three de-icing salts. The mixture of NaCl and CaCl2 resulted in a stronger effect upon remobilization than the other two de-icing salts. For the material with the highest retention, the effect of the preloading level upon remobilization was measured. The removal mechanisms of all filter materials were determined by advanced laboratory methods. For example, the different intrusions of heavy metals into the particles were determined. Findings of this study can result in improved filter materials used in decentralized stormwater treatment systems. PMID:27423405

  7. Graphene oxide/polyethyleneglycol composite coated stir bar for sorptive extraction of fluoroquinolones from chicken muscle and liver.

    PubMed

    Fan, Wenying; He, Man; Wu, Xiaoran; Chen, Beibei; Hu, Bin

    2015-10-30

    Graphene oxide (GO) is an ideal adsorbent for polar and less polar compounds due to its hexagonal carbon network structure with oxygen-containing groups, while its strong hydrophilicity and water solubility limited its application in sample pretreatment techniques. Herein, GO was composited with polyethyleneglycol (PEG) or polyaniline (PAN) through intermolecular interactions to improve its stability, and the GO/PEG and GO/PAN composite coated stir bars were prepared by sol-gel technique. Compared with GO/PAN composite and polydimethylsiloxane (PDMS) coated stir bar, the prepared GO/PEG composite coated stir bar exhibited higher extraction efficiency for five fluoroquinolones (FQs). Based on it, a method of GO/PEG composite coated stir bar sorptive extraction (SBSE) combined with high-performance liquid chromatography-fluorescence detector (HPLC-FLD) was proposed. The factors influencing SBSE, such as sample pH, salt effect, stirring rate, extraction time, desorption solvent and desorption time, were optimized, and the analytical performance of the developed SBSE-HPLC-FLD method was evaluated. The limits of detection (LODs) for five FQs were in the range of 0.0045-0.0079μgL(-1), and the enrichment factors (EFs) were in the range of 41.5-65.5-fold (theoretical enrichment factor was 100-fold). The reproducibility was also investigated at concentrations of 0.05μgL(-1) and the relative standard deviations (RSDs, n=6) were found to be in the range of 4.6-12.1%. The proposed method was successfully applied for the determination of FQs in chicken muscle and chicken liver samples. PMID:26433263

  8. Plastic pellets sorptive extraction: Low-cost, rapid and efficient extraction of polycyclic aromatic hydrocarbons from environmental waters.

    PubMed

    Nika, Chrysanthi-Elisabeth; Yiantzi, Evangelia; Psillakis, Elefteria

    2016-05-30

    For the first time, plastic pellets, a low-cost and easy to reach industrial raw material, are reported as an efficient sorbent material for the laboratory extraction of polycyclic aromatic hydrocarbons (PAHs) from environmental waters. The proposed methodology, termed plastic pellets sorptive extraction (P2SE), consisted of a two-step procedure whereby target analytes were initially adsorbed onto the surface of three low-density polyethylene (LDPE) pellets and then desorbed using microliters of an organic solvent. Interphase mass transfer was greatly accelerated by means of vortex agitation. Organic extracts were analyzed by means of liquid chromatography-fluorescence detection. Different experimental parameters were controlled and the optimum conditions found were: three LDPE pellets (∼80 mg) added to 20 mL aqueous sample (20% w:v NaCl) followed by vortex agitation at 3000 rpm; for desorption, the three LDPE pellets were immersed in 100 μL of acetonitrile and the mixture was shaken at 3000 rpm for 5 min using the vortex agitator. The calculated calibration curves gave high levels of linearity yielding coefficients of determination (r(2)) greater than 0.9913. The precision of the proposed method was found to be good and the limits of the detection were calculated in the low ng L(-1) level. Matrix effects were determined by applying the proposed method to spiked river water, treated municipal wastewater and seawater samples. To compensate for the low recoveries of the more hydrophobic PAHs in spiked effluent wastewater and seawater samples the standard addition methodology was applied. The proposed method was applied to the determination of target pollutants in real seawater samples using the standard addition method. Overall, the performance of the proposed P2SE method suggests that the use of inexpensive and easy to reach sorbent materials for extracting analytes in the laboratory merits more intensive investigation. PMID:27154829

  9. Phase-field model for multiphase systems with different thermodynamic factors

    NASA Astrophysics Data System (ADS)

    Kundin, Julia; Siquieri, Ricardo

    2011-03-01

    A modified phase-field model for quantitative simulations of low-speed phase transitions in multiphase systems is proposed, which takes into account the difference between thermodynamic factors in all the phases. The presented model is based on the quantitative phase-field concept developed by Steinbach et al. [I. Steinbach, F. Pezolla, B. Nestler, M. Seeelberg, R. Prieler, G.J. Schmitz, J.L.L. Rezende, A phase field concept for multiphase systems, Physica D 94 (1996) 135] for multiphase systems allowing to consider the multiphase transition as a superposition of pairwise interactions between two phases. We complete this approach and develop a model, which uses parameters derived from chemical free energy functions of individual phases evaluated from experimental data by the CALPHAD method Lukas et al. (2007) [17]. Because the thermodynamic factors are different in various phases we need to evaluate a special form of total chemical free energy function of a multiphase mixture and use it in the phase-field model. It is shown, that for the developed model the thin-interface asymptotic and the anti-trapping term developed previously for the solidification of pure substances can be applied. The model is verified by an example of the Al-Ni system whose peritectic structural morphology during the directional solidification is investigated. The suggested model can be also extended to multicomponent systems.

  10. Mechanistic investigation of non-ideal sorption behavior in natural organic matter. 1. Vapor phase equilibrium.

    PubMed

    Bell, Katherine Young; Leboeuf, Eugene J

    2012-06-19

    Results from an experimental and modeling investigation of the influence of thermodynamic properties of highly purified natural organic matter (NOM) on observed equilibrium sorption/desorption behaviors of vapor phase trichloroethylene (TCE) is presented. Identification of glass transition (T(g)) behavior in Leonardite humic acid and Organosolv lignin enabled evaluation of equilibrium and nonequilibrium sorption behavior in glassy and rubbery NOM. Specific differences in vapor phase equilibrium behavior in NOM above and below their T(g) were identified. In the glassy state (below T(g)), sorption of TCE is well-described by micropore models, with enthalpies of sorption characteristic of microporous, glassy macromolecules. Above T(g), sorptive behavior was well-described by Flory-Huggins theory, indicating that the mobility and structural configuration of rubbery NOM materials may be analogous to the characteristic sorption behavior observed in more mobile, rubbery macromolecules, including strong entropic changes during sorption. Results from this work provide further support that, at least for the samples employed in this study, NOM possesses macromolecular characteristics which display sorption behavior similar to synthetic macromolecules-an important assumption in conceptual sorption equilibrium models used in the analysis of the fate and transport of VOCs in the environment. PMID:22642948

  11. A non-homogeneous Markov model for phased-mission reliability analysis

    NASA Technical Reports Server (NTRS)

    Smotherman, Mark; Zemoudeh, Kay

    1989-01-01

    Three assumptions of Markov modeling for reliability of phased-mission systems that limit flexibility of representation are identified. The proposed generalization has the ability to represent state-dependent behavior, handle phases of random duration using globally time-dependent distributions of phase change time, and model globally time-dependent failure and repair rates. The approach is based on a single nonhomogeneous Markov model in which the concept of state transition is extended to include globally time-dependent phase changes. Phase change times are specified using nonoverlapping distributions with probability distribution functions that are zero outside assigned time intervals; the time intervals are ordered according to the phases. A comparison between a numerical solution of the model and simulation demonstrates that the numerical solution can be several times faster than simulation.

  12. Use of characterisation leaching tests and associated modelling tools in assessing the hazardous nature of wastes.

    PubMed

    van der Sloot, H A; Kosson, D S

    2012-03-15

    The evaluation of the hazardous nature of a waste is frequently based on total composition in many jurisdictions, while for most cases the chemical form of the constituents and the release pathways that may result in exposure of man and organisms under conditions of handling, transport, disposal or beneficial use are the most important factors controlling potential environmental impact. Thus, leaching assessment related to possible management scenarios rather than total content can provide a much more robust basis for evaluating health risks and environmental risks for waterborne pathways. Standardized characterisation leaching tests based on intrinsic characteristics of a material provide a new foundation for needed decisions. Chemical speciation modelling using characterisation testing results provides a means to identify mechanisms controlling constituent release, including mineral or sorptive phases, and thus insights into the long-term release behaviour of the material and approaches to reducing potential impacts. PMID:21531504

  13. Modeling of two-phase flow in manifolds under microgravity conditions

    NASA Astrophysics Data System (ADS)

    Young, Cale; Best, Frederick; Kurwitz, Cable

    1999-01-01

    The distribution of a microgravity two-phase flow throughout a manifold system consisting of two parallel flow headers joined by branching conduits was modeled. Adiabatic conditions were assumed. The two-phase flow was modeled using the homogeneous equilibrium model for pressure changes, along with a previously developed phase separation equation, which describes the phase redistribution at a dividing T-junction. An iterative numerical method for calculating the mass flow rate, flow quality, and pressure associated with the flow throughout a manifold was developed.

  14. Generalized Ginzburg-Landau approach to inhomogeneous phases in nonlocal chiral quark models

    NASA Astrophysics Data System (ADS)

    Carlomagno, J. P.; Gómez Dumm, D.; Scoccola, N. N.

    2015-05-01

    We analyze the presence of inhomogeneous phases in the QCD phase diagram within the framework of nonlocal chiral quark models. We concentrate in particular in the positions of the tricritical (TCP) and Lifshitz (LP) points, which are studied in a general context using a generalized Ginzburg-Landau approach. We find that for all the phenomenologically acceptable model parametrizations considered the TCP is located at a higher temperature and a lower chemical potential in comparison with the LP. Consequently, these models seem to favor a scenario in which the onset of the first order transition between homogeneous phases is not covered by an inhomogeneous, energetically favored phase.

  15. Modeling of gamma/gamma-prime phase equilibrium in the nickel-aluminum system

    NASA Technical Reports Server (NTRS)

    Sanchez, J. M.; Barefoot, J. R.; Jarrett, R. N.; Tien, J. K.

    1984-01-01

    A theoretical model is proposed for the determination of phase equilibrium in alloys, taking into consideration dissimilar lattice parameters. Volume-dependent pair interactions are introduced by means of phenomenological Lennard-Jones potentials and the configurational entropy of the system is treated in the tetrahedron approximation of the cluster variation method. The model is applied to the superalloy-relevant, nickel-rich, gamma/gamma-prime phase region of the Ni-Al phase diagram. The model predicts reasonable values for the lattice parameters and the enthalpy of formation as a function of composition, and the calculated phase diagram closely approximates the experimental diagram.

  16. Study of photometric phase curve with new brightness model: refining phase function system parameters of asteroid (107) Camilla

    NASA Astrophysics Data System (ADS)

    Wang, Yi-Bo; Wang, Xiao-Bin; Wang, Ao

    2016-09-01

    We characterize the morphology of the photometric phase curve model of an asteroid with a three-parameter magnitude phase function H — G1 — G2 system by considering the effect of brightness variation arising from a triaxial ellipsoid representing the asteroid's shape. Applying this new model and a Markov Chain Monte Carlo method, we refine the photometric phase curve of asteroid (107) Camilla and obtain its absolute magnitude H = 7.026‑0.054+0.052 mag, and phase function parameters G1 = 0.489‑0.044+0.043 and G2 = 0.259‑0.023+0.023. Meanwhile, we also determine (107) Camilla's orientation of pole (74.1°‑4.5°+4.3°, 50.2°‑5.0°+5.4°) with rotational period of 4.843928‑0.00001+0.000001 h, and axial ratios a/b = 1.409‑0.020+0.020 and b/c = 1.249‑0.060+0.063. Furthermore, according to the values of phase function parameters G1 and G2, we infer that asteroid (107) Camilla is an X-type asteroid.

  17. Automatic component calibration and error diagnostics for model-based accelerator control. Phase I final report

    SciTech Connect

    Dr. Carl Stern; Dr. Martin Lee

    1999-06-28

    Phase I work studied the feasibility of developing software for automatic component calibration and error correction in beamline optics models. A prototype application was developed that corrects quadrupole field strength errors in beamline models.

  18. Phase-field model for solidification of a monotectic alloy with convection

    NASA Astrophysics Data System (ADS)

    Nestler, B.; Wheeler, A. A.; Ratke, L.; Stöcker, C.

    2000-07-01

    In this paper we discuss two phase-field models for solidification of monotectic alloys, a situation in which a liquid phase L 1 may simultaneously transform into both a new liquid phase L 2 and a solid phase S via the reaction L 1→L 2+S. The first model uses three different phase-fields to characterize the three phases in the system and, in addition, a concentration field. This construction restricts the validity of the model to describe phase transitions within the vicinity of the monotectic temperature. In contrast, the second model distinguishes the two liquid phases by their concentration using a Cahn-Hilliard type model and employs only one phase-field to characterize the system as solid or liquid. This formulation enables the second model to represent a wider temperature range of the phase diagram including the miscibility gap where the spinodal decomposition L→L 1+L 2 occurs. Both our models permit the interfaces to have temperature-dependent surface energies which may induce Marangoni convection at L 1-L 2 interfaces in non-isothermal systems. By deriving a generalized stress tensor including stresses associated with the capillary forces on the diffuse interface, we extend the two monotectic phase-field models to account for convection in both liquid phases. Together with a generalized set of Navier-Stokes equations, we give a complete set of dynamic field equations to describe monotectic systems with fluid flow. Finally, we present numerical simulations of lamellar monotectic growth structures which exhibit wetting phenomena as well as coarsening and particle pushing.

  19. Confinement-deconfinement phase transition for heavy quarks in a soft wall holographic QCD model

    NASA Astrophysics Data System (ADS)

    Yang, Yi; Yuan, Pei-Hung

    2015-12-01

    We study confinement-deconfinement phase transition for heavy quarks in a soft wall holographic QCD model. We consider a black hole background in an Einstein-Maxwell-scalar system and add probe open strings to the background. Combining the various configurations of the open strings and the phase structure of the black hole background itself, we obtain the confinement-deconfinement phase diagram for heavy quarks in the holographic QCD model.

  20. A Theoretical Model for Thin Film Ferroelectric Coupled Microstripline Phase Shifters

    NASA Technical Reports Server (NTRS)

    Romanofsky, R. R.; Quereshi, A. H.

    2000-01-01

    Novel microwave phase shifters consisting of coupled microstriplines 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.

  1. Phase diagram of neutral quark matter in nonlocal chiral quark models

    NASA Astrophysics Data System (ADS)

    Gómez Dumm, D.; Blaschke, D. B.; Grunfeld, A. G.; Scoccola, N. N.

    2006-06-01

    We consider the phase diagram of two-flavor quark matter under neutron star constraints for two nonlocal, covariant quark models within the mean-field approximation. In the first case (Model I) the nonlocality arises from the regularization procedure, motivated by the instanton liquid model, whereas in the second one (Model II) a separable approximation of the one-gluon exchange interaction is applied. We find that Model II predicts a larger quark mass gap and a chiral symmetry breaking (CSB) phase transition line which extends 15 20% further into the phase diagram spanned by temperature (T) and chemical potential (μ). The corresponding critical temperature at μ=0, Tc(0)≃140MeV, is in better accordance to recent lattice QCD results than the prediction of the standard local NJL model, which exceeds 200 MeV. For both Model I and Model II we have considered various coupling strengths in the scalar diquark channel, showing that different low-temperature quark matter phases can occur at intermediate densities: a normal quark matter (NQM) phase, a two-flavor superconducting (2SC) quark matter phase and a mixed 2SC-NQM phase. Although in most cases there is also a gapless 2SC phase, this occurs in general in a small region at nonzero temperatures, thus its effect should be negligible for compact star applications.

  2. Multi phase field model for solid state transformation with elastic strain

    NASA Astrophysics Data System (ADS)

    Steinbach, I.; Apel, M.

    2006-05-01

    A multi phase field model is presented for the investigation of the effect of transformation strain on the transformation kinetics, morphology and thermodynamic stability in multi phase materials. The model conserves homogeneity of stress in the diffuse interface between elastically inhomogeneous phases, in which respect it differs from previous models. The model is formulated consistently with the multi phase field model for diffusional and surface driven phase transitions [I. Steinbach, F. Pezzolla, B. Nestler, M. Seeßelberg, R. Prieler, G.J. Schmitz, J.L.L. Rezende, A phase field concept for multiphase systems, Physica D 94 (1996) 135-147; J. Tiaden, B. Nestler, H.J. Diepers, I. Steinbach, The multiphase-field model with an integrated concept for modeling solute diffusion, Physica D 115 (1998) 73-86; I. Steinbach, F. Pezzolla, A generalized field method for multiphase transformations using interface fields, Physica D 134 (1999) 385] and gives a consistent description of interfacial tension, multi phase thermodynamics and elastic stress balance in multiple junctions between an arbitrary number of grains and phases. Some aspects of the model are demonstrated with respect to numerical accuracy and the relation between transformation strain, external stress and thermodynamic equilibrium.

  3. Discontinuous phase transition in an annealed multi-state majority-vote model

    NASA Astrophysics Data System (ADS)

    Li, Guofeng; Chen, Hanshuang; Huang, Feng; Shen, Chuansheng

    2016-07-01

    In this paper, we generalize the original majority-vote (MV) model with noise from two states to arbitrary q states, where q is an integer no less than two. The main emphasis is paid to the comparison on the nature of phase transitions between the two-state MV (MV2) model and the three-state MV (MV3) model. By extensive Monte Carlo simulation and mean-field analysis, we find that the MV3 model undergoes a discontinuous order-disorder phase transition, in contrast to a continuous phase transition in the MV2 model. A central feature of such a discontinuous transition is a strong hysteresis behavior as noise intensity goes forward and backward. Within the hysteresis region, the disordered phase and ordered phase are coexisting.

  4. A Four-Phase Multidisciplinary Faculty Development Model in Aging.

    ERIC Educational Resources Information Center

    Batsche, Catherine N.; Monoson, Patricia

    1993-01-01

    A faculty development program combining social services, human performance, psychology, nutrition, audiology, and nursing had four phases: study of gerontology theories, practical experience, course development, and test of curriculum materials. Ten faculty developed 50 instructional units; 300 undergraduate students demonstrated significant gains…

  5. Treatment of Incest Perpetrators: A Five-Phase Model.

    ERIC Educational Resources Information Center

    Frenken, Jos

    1994-01-01

    A five-phase treatment program for fathers who committed incest includes crisis intervention and assessment; analysis of the sequence of events, thoughts, moods, and behaviors preceding sexual contact; client takes responsibility for the abuse; origin of the abuse is put into the context of client's problems and intrafamilial problems; and…

  6. Phase structure of the linear σ model in R1+1

    NASA Astrophysics Data System (ADS)

    Abramova, S. V.; Efimov, G. V.; Nedelko, S. N.

    1995-11-01

    The phase structure of the two-dimensional linear σ model is investigated within the method based on canonical transformations and the renormalization group formalism. The phase diagram in the (Y,G) plane is constructed, where Y and G are the Yukawa and boson self-interaction coupling constants. The Hamiltonians describing the system in each phase are obtained. It is shown that the contribution of pseudoscalar fields diminishes the vacuum energy density in the phase with broken chiral symmetry. This results in a rather complicated phase structure of the linear σ model. The most representative features of the phase picture are the dynamical breaking of chiral symmetry for an arbitrary small Yukawa coupling and the presence of critical and triple points in the phase diagram.

  7. Geometric entanglement and quantum phase transitions in two-dimensional quantum lattice models

    NASA Astrophysics Data System (ADS)

    Shi, Qian-Qian; Wang, Hong-Lei; Li, Sheng-Hao; Cho, Sam Young; Batchelor, Murray T.; Zhou, Huan-Qiang

    2016-06-01

    Geometric entanglement (GE), as a measure of multipartite entanglement, has been investigated as a universal tool to detect phase transitions in quantum many-body lattice models. In this paper we outline a systematic method to compute GE for two-dimensional (2D) quantum many-body lattice models based on the translational invariant structure of infinite projected entangled pair state (iPEPS) representations. By employing this method, the q -state quantum Potts model on the square lattice with q ∈{2 ,3 ,4 ,5 } is investigated as a prototypical example. Further, we have explored three 2D Heisenberg models: the antiferromagnetic spin-1/2 X X X and anisotropic X Y X models in an external magnetic field, and the antiferromagnetic spin-1 X X Z model. We find that continuous GE does not guarantee a continuous phase transition across a phase transition point. We observe and thus classify three different types of continuous GE across a phase transition point: (i) GE is continuous with maximum value at the transition point and the phase transition is continuous, (ii) GE is continuous with maximum value at the transition point but the phase transition is discontinuous, and (iii) GE is continuous with nonmaximum value at the transition point and the phase transition is continuous. For the models under consideration, we find that the second and the third types are related to a point of dual symmetry and a fully polarized phase, respectively.

  8. Comparing predictive validity of four ballistic swing phase models of human walking.

    PubMed

    Selles, R W; Bussmann, J B; Wagenaar, R C; Stam, H J

    2001-09-01

    It is unclear to what extent ballistic walking models can be used to qualitatively predict the swing phase at comfortable walking speed. Different study findings regarding the accuracy of the predictions of the swing phase kinematics may have been caused by differences in (1) kinematic input, (2) model characteristics (e.g. the number of segments), and (3) evaluation criteria. In the present study, the predictive validity of four ballistic swing phase models was evaluated and compared, that is, (1) the ballistic walking model as originally introduced by Mochon and McMahon, (2) an extended version of this model in which heel-off of the stance leg is added, (3) a double pendulum model, consisting of a two-segment swing leg with a prescribed hip trajectory, and (4) a shank pendulum model consisting of a shank and rigidly attached foot with a prescribed knee trajectory. The predictive validity was evaluated by comparing the outcome of the model simulations with experimentally derived swing phase kinematics of six healthy subjects. In all models, statistically significant differences were found between model output and experimental data. All models underestimated swing time and step length. In addition, statistically significant differences were found between the output of the different models. The present study shows that although qualitative similarities exist between the ballistic models and normal gait at comfortable walking speed, these models cannot adequately predict swing phase kinematics. PMID:11506787

  9. Incorporating seismic phase correlations into a probabilistic model of global-scale seismology

    NASA Astrophysics Data System (ADS)

    Arora, Nimar

    2013-04-01

    We present a probabilistic model of seismic phases whereby the attributes of the body-wave phases are correlated to those of the first arriving P phase. This model has been incorporated into NET-VISA (Network processing Vertically Integrated Seismic Analysis) a probabilistic generative model of seismic events, their transmission, and detection on a global seismic network. In the earlier version of NET-VISA, seismic phase were assumed to be independent of each other. Although this didn't affect the quality of the inferred seismic bulletin, for the most part, it did result in a few instances of anomalous phase association. For example, an S phase with a smaller slowness than the corresponding P phase. We demonstrate that the phase attributes are indeed highly correlated, for example the uncertainty in the S phase travel time is significantly reduced given the P phase travel time. Our new model exploits these correlations to produce better calibrated probabilities for the events, as well as fewer anomalous associations.

  10. A novel mechanical model for phase-separation in debris flows

    NASA Astrophysics Data System (ADS)

    Pudasaini, Shiva P.

    2015-04-01

    Understanding the physics of phase-separation between solid and fluid phases as a two-phase mass moves down slope is a long-standing challenge. Here, I propose a fundamentally new mechanism, called 'separation-flux', that leads to strong phase-separation in avalanche and debris flows. This new model extends the general two-phase debris flow model (Pudasaini, 2012) to include a separation-flux mechanism. The new flux separation mechanism is capable of describing and controlling the dynamically evolving phase-separation, segregation, and/or levee formation in a real two-phase, geometrically three-dimensional debris flow motion and deposition. These are often observed phenomena in natural debris flows and industrial processes that involve the transportation of particulate solid-fluid mixture material. The novel separation-flux model includes several dominant physical and mechanical aspects that result in strong phase-separation (segregation). These include pressure gradients, volume fractions of solid and fluid phases and their gradients, shear-rates, flow depth, material friction, viscosity, material densities, boundary structures, gravity and topographic constraints, grain shape, size, etc. Due to the inherent separation mechanism, as the mass moves down slope, more and more solid particles are brought to the front, resulting in a solid-rich and mechanically strong frontal surge head followed by a weak tail largely consisting of the viscous fluid. The primary frontal surge head followed by secondary surge is the consequence of the phase-separation. Such typical and dominant phase-separation phenomena are revealed here for the first time in real two-phase debris flow modeling and simulations. However, these phenomena may depend on the bulk material composition and the applied forces. Reference: Pudasaini, Shiva P. (2012): A general two-phase debris flow model. J. Geophys. Res., 117, F03010, doi: 10.1029/2011JF002186.

  11. Thermal modeling with solid/liquid phase change of the thermal energy storage experiment

    NASA Technical Reports Server (NTRS)

    Skarda, J. Raymond Lee

    1991-01-01

    A thermal model which simulates combined conduction and phase change characteristics of thermal energy storage (TES) materials is presented. Both the model and results are presented for the purpose of benchmarking the conduction and phase change capabilities of recently developed and unvalidated microgravity TES computer programs. Specifically, operation of TES-1 is simulated. A two-dimensional SINDA85 model of the TES experiment in cylindrical coordinates was constructed. The phase change model accounts for latent heat stored in, or released from, a node undergoing melting and freezing.

  12. A study of pyramidal islands formation in epitaxy within the generalized phase-field model

    NASA Astrophysics Data System (ADS)

    Kharchenko, Dmitrii O.; Kharchenko, Vasyl O.; Zhylenko, Tetyana; Dvornichenko, Alina V.

    2013-04-01

    We study epitaxial growth of pyramidal patterns in a framework of the phase-field model generalized by introduction of temperature field dynamics and an assumption of interacting adsorbate due to elastic effects. We have shown that in the system with different rates of the phase-field change oscillatory dynamics of surface pattern formation can be realized. Analytical results are verified by numerical simulations. We compare properties of surface structures within the framework of the standard phase-field model and proposed a generalized model of epitaxial growth using statistical approach. It is shown that in the generalized model pyramidal patterns can be sustained by thermodynamical force governing flux of interacting adsorbate.

  13. Multi-stir bar sorptive extraction for analysis of odor compounds in aqueous samples.

    PubMed

    Ochiai, Nobuo; Sasamoto, Kikuo; Ieda, Teruyo; David, Frank; Sandra, Pat

    2013-11-01

    As reproducible coating of stir bars with more polar phases was found to be very difficult, a supporting grid was used in the development of an ethyleneglycol-modified Silicone (EG Silicone) coated stir bar. This new polar coating showed good performance for the extraction of polar solutes, but long term use also showed degradation of the coating due to friction while stirring. In order to address the lower robustness of the EG Silicone stir bar which has a much softer coating compared to a conventional polydimethylsiloxane (PDMS) stir bar, a novel SBSE procedure termed multi-SBSE ((m)SBSE) was developed. (m)SBSE consists of the robust PDMS stir bar stirring at the bottom of the vial and the EG Silicone stir bar attached on the inner side wall of the vial (a magnetic clip is used for the set-up). After extraction, the two stir bars are placed in a single glass desorption liner and are simultaneously thermally desorbed. The desorbed compounds were analyzed by thermal desorption-gas chromatography-mass spectrometry (TD-GC-MS). Compared to conventional SBSE, (m)SBSE provides more uniform enrichment of a wide range of odor compounds in aqueous sample since both stir bars can complement each other, while eliminating the damage of the EG Silicone phase during the extraction. The robustness of the EG Silicone stir bar was dramatically increased and more than 30 extraction and desorption cycles were possible without loss in performance. The recoveries for polar solutes such as 2-acetyl pyrrole (logKow: 0.55), benzyl alcohol (logKow: 1.08), guaiacol (logKow: 1.34), and indole (logKow: 2.05) were increased by a factor of about 2-7. The (m)SBSE-TD-GC-MS method showed good linearity (r(2)>0.9913) and high sensitivity (limit of detection: 0.011-0.071 ng mL(-1)) for the test compounds spiked in water. The feasibility and benefit of the method was demonstrated with analysis of odor compounds in roasted green tea. The normalized areas obtained from (m)SBSE showed the best

  14. Bosonization study of quantum phase transitions in the one-dimensional asymmetric Hubbard model

    SciTech Connect

    Wang, Z. G.; Chen, Y. G.; Gu, S. J.

    2007-04-15

    The quantum phase transitions in the one-dimensional asymmetric Hubbard model are investigated with the bosonization approach. The conditions for the phase transition from density wave to phase separation, the correlation functions, and their exponents are obtained analytically. Our results show that the difference between the hopping integrals for up- and down-spin electrons is crucial for the occurrence of the phase separation. When the difference is large enough, the phase separation will appear even if the on-site interaction is small.

  15. Phase structure, magnetic monopoles, and vortices in the lattice Abelian Higgs model

    SciTech Connect

    Ranft, J.; Kripfganz, J.; Ranft, G.

    1983-07-15

    We present Monte Carlo calculations of lattice Abelian Higgs models in four dimensions and with charges of the Higgs particles equal to q = 1, 2, and 6. The phase transitions are studied in the plane of the two coupling constants considering separately average plaquette and average link expectation values. The density of topological excitations is studied. In the confinement phase we find finite densities of magnetic-monopole currents, electric currents, and vortex currents. The magnetic-monopole currents vanish exponentially in the Coulomb phase. The density of electric currents and vortex currents is finite in the Coulomb phase and vanishes exponentially in the Higgs phase.

  16. Superradiance, Berry phase, photon phase diffusion, and number squeezed state in the U(1) Dicke (Tavis-Cummings) model

    SciTech Connect

    Ye Jinwu; Zhang Cunlin

    2011-08-15

    Recently, strong-coupling regimes of superconducting qubits or quantum dots inside a microwave circuit cavity and BEC atoms inside an optical cavity were achieved experimentally. The strong-coupling regimes in these systems were described by the Dicke model. Here, we solve the Dicke model by a 1/N expansion. In the normal state, we find a {radical}(N) behavior of the collective Rabi splitting. In the superradiant phase, we identify an important Berry phase term that has dramatic effects on both the ground state and the excitation spectra of the strongly interacting system. The single photon excitation spectrum has a low-energy quantum phase diffusion mode in imaginary time with a large spectral weight and also a high-energy optical mode with a low spectral weight. The photons are in a number squeezed state that may have wide applications in high sensitive measurements and quantum-information processing. Comparisons with exact diagonalization studies are made. Possible experimental schemes to realize the superradiant phase are briefly discussed.

  17. Are upwind techniques in multi-phase flow models necessary?

    SciTech Connect

    Park, C.-H.; Boettcher, N.; Wang, W.; Kolditz, O.

    2011-09-10

    Two alternatives of primary variables are compared for two-phase flow in heterogeneous media by solving fully established benchmarks. The first combination utilizes pressure of the wetting fluid and saturation of the non-wetting fluid as primary variables, while the second employs capillary pressure of the wetting fluid and pressure of the non-wetting fluid. While the standard Galerkin finite element method (SGFEM) is known to fail in the physical reproduction of two-phase flow in heterogeneous media (unless employing a fully upwind correction), the second scheme with capillary pressure as a primary variable without applying an upwind technique produces correct physical fluid behaviour in heterogeneous media, as observed from experiments.

  18. Distinct Topological Crystalline Phases in Models for the Strongly Correlated Topological Insulator SmB_{6}.

    PubMed

    Baruselli, Pier Paolo; Vojta, Matthias

    2015-10-01

    SmB_{6} was recently proposed to be both a strong topological insulator and a topological crystalline insulator. For this and related cubic topological Kondo insulators, we prove the existence of four different topological phases, distinguished by the sign of mirror Chern numbers. We characterize these phases in terms of simple observables, and we provide concrete tight-binding models for each phase. Based on theoretical and experimental results for SmB_{6} we conclude that it realizes the phase with C_{k_{z}=0}^{+}=+2, C_{k_{z}=π}^{+}=+1, C_{k_{x}=k_{y}}^{+}=-1, and we propose a corresponding minimal model. PMID:26550739

  19. Thermodynamic modeling of the UO2-ThO2 phase diagram

    NASA Astrophysics Data System (ADS)

    Kim, Jinwon; Kim, Sung S.

    2016-02-01

    The phase diagram in the UO2-ThO2 system has been assessed by thermodynamic modeling with existing data from the literature. The subregular solution model was used to represent the Gibbs free energies of the liquid and the solid phases. By considering the liquidus, solidus and miscibility gap data, the interaction parameters of the liquid and the solid phases were optimized through a multiple linear regression method. A consistent set of interaction parameters were derived for describing the miscibility gap as well as the liquidus/solidus. The phase diagram calculated in the present work is in good agreement with experimental data in the literature.

  20. Distinct Topological Crystalline Phases in Models for the Strongly Correlated Topological Insulator SmB6

    NASA Astrophysics Data System (ADS)

    Baruselli, Pier Paolo; Vojta, Matthias

    2015-10-01

    SmB6 was recently proposed to be both a strong topological insulator and a topological crystalline insulator. For this and related cubic topological Kondo insulators, we prove the existence of four different topological phases, distinguished by the sign of mirror Chern numbers. We characterize these phases in terms of simple observables, and we provide concrete tight-binding models for each phase. Based on theoretical and experimental results for SmB6 we conclude that it realizes the phase with Ckz=0 +=+2 , Ckz=π +=+1 , Ckx=ky +=-1 , and we propose a corresponding minimal model.

  1. Phase Transitions in Some Epidemic Models Defined on Small-World Networks

    NASA Astrophysics Data System (ADS)

    Agiza, H. N.; Elgazzar, A. S.; Youssef, S. A.

    Some modified versions of susceptible-infected-recovered-susceptible (SIRS) model are defined on small-world networks. Latency, incubation and variable susceptibility are separately included. Phase transitions in these models are studied. Then inhomogeneous models are introduced. In some cases, the application of the models to small-world networks is shown to increase the epidemic region.

  2. Radar coincidence imaging with phase error using Bayesian hierarchical prior modeling

    NASA Astrophysics Data System (ADS)

    Zhou, Xiaoli; Wang, Hongqiang; Cheng, Yongqiang; Qin, Yuliang

    2016-01-01

    Radar coincidence imaging (RCI) is a high-resolution imaging technique without the limitation of relative motion between target and radar. In sparsity-driven RCI, the prior knowledge of imaging model requires to be known accurately. However, the phase error generally exists as a model error, which may cause inaccuracies of the model and defocus the image. The problem is formulated using Bayesian hierarchical prior modeling, and the self-calibration variational message passing (SC-VMP) algorithm is proposed to improve the performance of RCI with phase error. The algorithm determines the phase error as part of the imaging process. The scattering coefficient and phase error are iteratively estimated using VMP and Newton's method, respectively. Simulation results show that the proposed algorithm can estimate the phase error accurately and improve the imaging quality significantly.

  3. Modeling the warm-up phase of a high-pressure-lamps lighting network

    SciTech Connect

    Stambouli, M.; Charrada, K. ); Costache, C.; Damelincourt, J.J. . Centre de Physique des Plasmas et de leurs Applications)

    1999-06-01

    This work presents a study of the dynamic regime of a lamp-network interaction corresponding to the warm-up phase of a high-pressure mercury discharge lamp. The lamp's behavior is described by a variable pressure model using the local thermodynamic equilibrium (LTE) concept. Indeed, this model covers the most interesting phase of the network dynamic regime, where discharge lamps appreciably impose their nonlinearity. The authors first analyze the electrical behavior of the discharge lamp in a single phase circuit, taking into account the ballast saturation. Then a micronetwork is studied and they show the influence of the discharge's evolution on currents in phases and neutral conductors. Finally, from the results of the physical model, they set up a simple parametric modeling which reproduces the electrical behavior of the lamp during its warm-up phase. Such an approach can be useful for electrical engineers working on the discharge supply circuits at industrial frequency (50--60 Hz).

  4. Aerothermal modeling program, phase 2. Element C: Fuel injector-air swirl characterization

    NASA Technical Reports Server (NTRS)

    Mostafa, A. A.; Mongia, H. C.; Mcdonnell, V. G.; Samuelsen, G. S.

    1986-01-01

    The main objectives of the NASA-sponsored Aerothermal Modeling Program, Phase 2--Element C, are experimental evaluation of the air swirler interaction with a fuel injector in a simulated combustor chamber, assessment of the current two-phase models, and verification of the improved spray evaporation/dispersion models. This experimental and numerical program consists of five major tasks. Brief descriptions of the five tasks are given.

  5. Lead sorptive removal using magnetic and nonmagnetic fast pyrolysis energy cane biochars.

    PubMed

    Mohan, Dinesh; Singh, Prachi; Sarswat, Ankur; Steele, Philip H; Pittman, Charles U

    2015-06-15

    Energy cane biochar (ECBC) was prepared in a 72 s fast pyrolysis at 425 °C in an auger-fed reactor and ground into 250-600 μm diameter particles. This biochar was magnetized by fusing an iron oxide phase to the particles by mixing aqueous biochar suspensions with aqueous Fe(3+)/Fe(2+) solutions, followed by NaOH treatment (MECBC). These biochars were characterized by Raman, FT-IR, X-ray, SEM, SEM-EDX, TEM, EDXRF, pHzpc, elemental analyses, S(BET), and magnetic moment determinations. The S(BET) of energy cane biochar was negligible and increased to 37.13 m(2)/g after Fe(3+)/Fe(2+)/NaOH magnetization. The dry biochar contains 18.4% oxygen. This allows swelling in water and permits sorption inside the solid as well as on its pore surfaces, leading to high capacities at low surface areas. Maximum lead removal occurred at pH 4-5. Sorption isotherms exhibited increasing lead removal (Q(0), mg/g) as temperature increased for nonmagnetic [Q(0)(25 °C)=45.70; Q(0)(35 °C)=52.01 and Q(0)(45 °C)=69.37] and magnetic [Q(0)(25 °C)=40.56; Q(0)(35 °C)=51.17 and Q(0)(45 °C)=51.75] biochars. Second order kinetics best fit the lead removal data. Furthermore, magnetic energy cane biochar was easily manipulated by low external magnetic field, thereby, allowing its easy recovery for further recycling and replacement from water. ECBC and MECBC were also successfully applied for Pb(2+) removal from contaminated ground water. Therefore, both chars can be used as potential green low cost sorbents for lead remediation to replace commercial activated carbon. PMID:25744855

  6. Zero and finite temperature phase diagram of the spinless fermion model in infinite dimensions

    NASA Astrophysics Data System (ADS)

    Uhrig, G. S.; Vlaming, R.

    The phase diagram of the model of spinless fermions with repulsive nearest neighbour interaction is calculated analytically on a hypercubic lattice in infinite dimensions (d ). In spite of its simplicity the model displays a rich phase diagram depending on the doping , the interaction U and the temperature T. The system can be in the homogeneous phase (HOM), the nonsegregated AB charge density wave (AB-CDW), the AB phase separation region (PS-AB/HOM; coexistence of AB-CDW and HOM), the incommensurate phase (IP) or the IP phase separation region (PS-AB/IP; coexistence of AB-CDW and IP). We identify three important values of the interaction UIPL = 0.572 < UIPH = 1.914 < UIP/PS = 4.212 which distinguish four intervals of U. These imply four different types of phase diagrams. In all the three phase diagrams with U below UIP/PS the IP appears. We propose a new general ansatz for the order parameter of this phase. A competition between the IP, the PS-AB/IP and the PS-AB/HOM is found. The relevance of our findings for the phase scenario of the Hubbard model is shown.

  7. Sensitive determination of estrogens in environmental waters treated with polymeric ionic liquid-based stir cake sorptive extraction and liquid chromatographic analysis.

    PubMed

    Chen, Lei; Mei, Meng; Huang, Xiaojia; Yuan, Dongxing

    2016-05-15

    A simple, sensitive and environmentally friendly method using polymeric ionic liquid-based stir cake sorptive extraction followed by high performance liquid chromatography with diode array detection (HPLC/DAD) has been developed for efficient quantification of six selected estrogens in environmental waters. To extract trace estrogens effectively, a poly (1-ally-3-vinylimidazolium chloride-co-ethylene dimethacrylate) monolithic cake was prepared and used as the sorbent of stir cake sorptive extraction (SCSE). The effects of preparation conditions of sorbent and extraction parameters of SCSE for estrogens were investigated and optimized. Under optimal conditions, the developed method showed satisfactory analytical performance for targeted analytes. Low limits of detection (S/N=3) and quantification limits (S/N=10) were achieved within the range of 0.024-0.057µg/L and 0.08-0.19µg/L, respectively. Good linearity of method was obtained for analytes with the correlation coefficients (R(2)) above 0.99. At the same time, satisfactory method repeatability and reproducibility was achieved in terms of intra- and inter-day precisions, respectively. Finally, the established SCSE-HPLC/DAD method was successfully applied for the determination of estrogens in different environmental water samples. Recoveries obtained for the determination of estrogens in spiked samples ranged from 71.2% to 108%, with RSDs below 10% in all cases. PMID:26992499

  8. Determination of fluoroquinolones in environmental water and milk samples treated with stir cake sorptive extraction based on a boron-rich monolith.

    PubMed

    Mei, Meng; Huang, Xiaojia

    2016-05-01

    In this study, a new stir cake sorptive extraction using a boron-rich monolith as the adsorbent was prepared by the in situ copolymerization of vinylboronic anhydride pyridine complex and divinylbenzene. The effect of preparation parameters, including the ratio of vinylboronic anhydride pyridine complex and divinylbenzene, monomer mixture, and porogen solvent, on extraction performance was investigated thoroughly. The physicochemical properties of the adsorbent were characterized by infrared spectroscopy, scanning electron microscopy, and mercury intrusion porosimetry. Several conditions affecting the extraction efficiency were investigated in detail. Under the optimized conditions, a convenient and sensitive method for the determination of trace fluoroquinolones residues in water and milk samples was established by coupling stir cake sorptive extraction with high-performance liquid chromatography and diode array detection. The limits of detection for the target compounds were 0.10-0.26 and 0.11-0.22 μg/L for water and milk samples, respectively. In addition, the developed method showed good linearity, repeatability, and precision. Finally, the proposed method was successfully applied for the detection of trace fluoroquinolones residues in environmental water and milk samples. Satisfactory recoveries were obtained for the determination of fluoroquinolones in spiking samples that ranged from 68.8 to 120%, with relative standard deviations below 10% in all cases. PMID:26990593

  9. Phase diagram of a cyclic predator-prey model with neutral-pair exchange.

    PubMed

    Guisoni, Nara C; Loscar, Ernesto S; Girardi, Mauricio

    2013-08-01

    In this paper we obtain the phase diagram of a four-species predator-prey lattice model by using the proposed gradient method. We consider cyclic transitions between consecutive states, representing invasion or predation, and allowed the exchange between neighboring neutral pairs. By applying a gradient in the invasion rate parameter one can see, in the same simulation, the presence of two symmetric absorbing phases, composed by neutral pairs, and an active phase that includes all four species. In this sense, the study of a single-valued interface and its fluctuations give the critical point of the irreversible phase transition and the corresponding universality classes. Also, the consideration of a multivalued interface and its fluctuations bring the percolation threshold. We show that the model presents two lines of irreversible first-order phase transition between the two absorbing phases and the active phase. Depending on the value of the system parameters, these lines can converge into a triple point, which is the beginning of a first-order irreversible line between the two absorbing phases, or end in two critical points belonging to the directed percolation universality class. Standard simulations for some characteristic values of the parameters confirm the order of the transitions as determined by the gradient method. Besides, below the triple point the model presents two standard percolation lines in the active phase and above a first-order percolation transition as already found in other similar models. PMID:24032801

  10. Morphological modelling of three-phase microstructures of anode layers using SEM images.

    PubMed

    Abdallah, Bassam; Willot, François; Jeulin, Dominique

    2016-07-01

    A general method is proposed to model 3D microstructures representative of three-phases anode layers used in fuel cells. The models are based on SEM images of cells with varying morphologies. The materials are first characterized using three morphological measurements: (cross-)covariances, granulometry and linear erosion. They are measured on segmented SEM images, for each of the three phases. Second, a generic model for three-phases materials is proposed. The model is based on two independent underlying random sets which are otherwise arbitrary. The validity of this model is verified using the cross-covariance functions of the various phases. In a third step, several types of Boolean random sets and plurigaussian models are considered for the unknown underlying random sets. Overall, good agreement is found between the SEM images and three-phases models based on plurigaussian random sets, for all morphological measurements considered in the present work: covariances, granulometry and linear erosion. The spatial distribution and shapes of the phases produced by the plurigaussian model are visually very close to the real material. Furthermore, the proposed models require no numerical optimization and are straightforward to generate using the covariance functions measured on the SEM images. PMID:26765069

  11. Radiation Transfer Model Intercomparison (RAMI) exercise: Results from the second phase

    NASA Astrophysics Data System (ADS)

    Pinty, B.; Widlowski, J.-L.; Taberner, M.; Gobron, N.; Verstraete, M. M.; Disney, M.; Gascon, F.; Gastellu, J.-P.; Jiang, L.; Kuusk, A.; Lewis, P.; Li, X.; Ni-Meister, W.; Nilson, T.; North, P.; Qin, W.; Su, L.; Tang, S.; Thompson, R.; Verhoef, W.; Wang, H.; Wang, J.; Yan, G.; Zang, H.

    2004-03-01

    The Radiation Transfer Model Intercomparison (RAMI) initiative is a community-driven exercise to benchmark the models of radiation transfer (RT) used to represent the reflectance of terrestrial surfaces. Systematic model intercomparisons started in 1999 as a self-organized, open-access, voluntary activity of the RT modeling community. The results of the first phase were published by [2001]. The present paper describes the benchmarking protocol and the results achieved during the second phase, which took place during 2002. This second phase included two major components: The first one included a rerun of all direct-mode tests proposed during the first phase, to accommodate the evaluation of models that have been upgraded since, and the participation of new models into the entire exercise. The second component was designed to probe the performance of three-dimensional models in complex heterogeneous environments, which closely mimic the observations of actual space instruments operating at various spatial resolutions over forest canopy systems. Phases 1 and 2 of RAMI both confirm not only that a majority of the radiation transfer models participating in RAMI are in good agreement between themselves for relatively simple radiation transfer problems but also that these models exhibit significant discrepancies when considering more complex but nevertheless realistic geophysical scenarios. Specific recommendations are provided to guide the future of this benchmarking program (Phase 3 and beyond).

  12. Global dust model intercomparison in AeroCom phase I

    SciTech Connect

    Huneeus, N.; Schulz, M.; Balkanski, Y.; Griesfeller, J.; Prospero, J.; Kinne, S.; Bauer, S.; Boucher, O.; Chin, M.; Dentener, F.; Diehl, T.; Easter, R.; Fillmore, D.; Ghan, S.; Ginoux, P.; Grini, A.; Horowitz, L.; Koch, D.; Krol, M. C.; Landing, W.; Liu, X.; Mahowald, N.; Miller, R.; Morcrette, J. -J.; Myhre, G.; Penner, J.; Perlwitz, J.; Stier, P.; Takemura, T.; Zender, C. S.

    2011-08-01

    This study presents the results of a broad intercomparison of a total of 15 global aerosol models within the AeroCom project. Each model is compared to observations related to desert dust aerosols, their direct radiative effect, and their impact on the biogeochemical cycle, i.e., aerosol optical depth (AOD) and dust deposition. Additional comparisons to Angström exponent (AE), coarse mode AOD and dust surface concentrations are included to extend the assessment of model performance and to identify common biases present in models. These data comprise a benchmark dataset that is proposed for model inspection and future dust model development. There are large differences among the global models that simulate the dust cycle and its impact on climate. In general, models simulate the climatology of vertically integrated parameters (AOD and AE) within a factor of two whereas the total deposition and surface concentration are reproduced within a factor of 10. In addition, smaller mean normalized bias and root mean square errors are obtained for the climatology of AOD and AE than for total deposition and surface concentration. Characteristics of the datasets used and their uncertainties may influence these differences. Large uncertainties still exist with respect to the deposition fluxes in the southern oceans. Further measurements and model studies are necessary to assess the general model performance to reproduce dust deposition in ocean regions sensible to iron contributions. Models overestimate the wet deposition in regions dominated by dry deposition. They generally simulate more realistic surface concentration at stations downwind of the main sources than at remote ones. Most models simulate the gradient in AOD and AE between the different dusty regions. However the seasonality and magnitude of both variables is better simulated at African stations than Middle East ones. The models simulate the offshore transport of West Africa throughout the year but they

  13. Sorptive removal of nickel onto weathered basaltic andesite products: kinetics and isotherms.

    PubMed

    Shah, Bhavna A; Shah, Ajay V; Singh, Rajesh R; Patel, Nayan B

    2009-07-15

    The suitability of weathered basaltic andesite products (WBAP) as a potential sorbent was assessed for the removal of Ni (II) from electroplating industrial wastewater. A model study based on the batch mode of operation was carried out for Ni (II) removal from aqueous solution. The effect of various parameters such as hydronium ion concentration, shaking time, sorbent dose, initial Ni (II) concentration, and temperature on the sorption process was studied. At optimised conditions of the various parameters, the industrial wastewater loaded with Ni (II) was sorbed onto WBAP. Thermodynamic parameters for the sorption process were evaluated. Freundlich, Langmuir, Temkin, and Dubinin-Kaganer-Radushkevich isotherms were applied to the sorption pattern on the WBAP. The sorption dynamics of the process was evaluated by applying Lagergren, Bangham, and Weber & Morris equations. The sorption process follows Pseudo-second-order rate of surface diffusion which is identified as the predominating mechanism. The sorption process was found to be reversible by the recovery of sorbed Ni (II) upon extraction with 0.5 MHNO3. The sorbent before and after sorption, was characterized by Fourier transform infrared (FTIR), Powder X-Ray diffraction PXRD), and Thermogravimetric analysis (TGA) methods. The change in surface morphology and crystallanity of the mineral after sorption was analyzed by Scanning electron microscopy (SEM) and Transmission electron microscopy (TEM). Based on the previous model study, an electroplating industrial effluent was successfully treated with WBAP to minimize the pollution load caused by Ni (II). PMID:19799057

  14. Modeling surfactant-enhanced nonaqueous-phase liquid remediation of porous media

    SciTech Connect

    White, M.D.; Oostrom, M.

    1998-12-01

    A mathematical model is developed to investigate the main processes associated with surfactant-enhanced nonaqueous-phase liquid (NAPL) remediation of porous media. The model couples four nonlinear mass balance conservation equations (i.e., water, NAPL-phase organic, aqueous-phase organic, and aqueous-phase surfactant) that incorporate aqueous- and NAPL-phase migration and transport of aqueous-phase dissolved surfactant and organics. Rate-limited solubilization of the organic into the aqueous phase is represented by a linear driving force expression and is dependent on the surfactant-enhanced equilibrium concentration. Surfactant-enhanced mobilization of the NAPL phase is incorporated using surfactant concentration-dependent interfacial tension lowering, scaled relative permeability-saturation-capillary pressure relations, and trapping number-dependent effective residual saturations for the nonwetting liquid. Sorption of surfactant is assumed to conform to a Langmuir isotherm model, whereas organic sorption is modeled using a linear isotherm with a surfactant and soil-organic content-dependent retardation coefficient. The model is used to simulate experiments described by Pennel et al. (1996) in which the NAPL perchloroethylene was flushed from sand columns using different surfactant solutions.

  15. Two-phase damage models of magma-fracturing

    NASA Astrophysics Data System (ADS)

    Cai, Zhengyu; Bercovici, David

    2013-04-01

    Damage and fracturing in two-phase and porous flows are relevant for geological process such as magma-fracturing during melt migration, which is associated with the propagation of a pore-generating damage front ahead of high-pressure fluid injection. We therefore examine the propagation of porous flow in a damageable matrix by applying the two-phase theory for compaction and damage proposed by Bercovici et al. (2001a) and Bercovici and Ricard (2003). The movement of the fluid and the solid is governed by the two-phase flow laws, while damage (void generation and microcracking) is treated by considering the generation of interfacial surface energy by deformational work. Calculations of one-dimensional (1-D) flow of fluid migrating buoyantly through compacting and damageable matrix show that damage is mitigated in steady-state largely because of the loss of the velocity gradient at the fluid front. However, in time-dependent flows, linear stability analysis shows that the propagation velocity of porosity waves is strongly dependent on damage. In the damage-free case porosity waves are dispersive in that wave-speed decreases with wavenumber (inverse wavelength); however with damage the dispersion flattens and beyond a critical damage reverses (the wave speed increases with wavenumber). Since normal dispersive behavior balances breaking in the nonlinear wave case, such reversed dispersion implies that damage has a profound effect in the nonlinear limit by facilitating wave front steepening and higher wave velocities. Nonlinear solitary wave solutions are obtained numerically and show that the transmission of porosity waves induces high stress and damage that can push the damage front forward. With damage the porosity waves sharpen and calculations suggest that they can transform from shape-conserving solitary waves into faster high amplitude waves, which is also predicted by the linear theory. Such pulse-like sharper waves may prove effective at promoting fluid

  16. Modeling spatially localized photonic nanojets from phase diffraction gratings

    NASA Astrophysics Data System (ADS)

    Geints, Yu. E.; Zemlyanov, A. A.

    2016-04-01

    We investigated numerically the specific spatially localized intense optical structure, a photonic nanojet (PNJ), formed in the near-field scattering of optical radiation at phase diffraction gratings. The finite-difference time-domain technique was employed to study the PNJ key parameters (length, width, focal distance, and intensity) produced by diffraction gratings with the saw-tooth, rectangle, and hemispheric line profiles. Our analysis showed that each type of diffraction gratings produces a photonic jet with unique characteristics. Based on the numerical calculations, we demonstrate that the PNJ could be manipulated in a wide range through the variation of period, duty cycle, and shape of diffraction grating rulings.

  17. Two-phase electro-hydrodynamic flow modeling by a conservative level set model.

    PubMed

    Lin, Yuan

    2013-03-01

    The principles of electro-hydrodynamic (EHD) flow have been known for more than a century and have been adopted for various industrial applications, for example, fluid mixing and demixing. Analytical solutions of such EHD flow only exist in a limited number of scenarios, for example, predicting a small deformation of a single droplet in a uniform electric field. Numerical modeling of such phenomena can provide significant insights about EHDs multiphase flows. During the last decade, many numerical results have been reported to provide novel and useful tools of studying the multiphase EHD flow. Based on a conservative level set method, the proposed model is able to simulate large deformations of a droplet by a steady electric field, which is beyond the region of theoretic prediction. The model is validated for both leaky dielectrics and perfect dielectrics, and is found to be in excellent agreement with existing analytical solutions and numerical studies in the literature. Furthermore, simulations of the deformation of a water droplet in decyl alcohol in a steady electric field match better with published experimental data than the theoretical prediction for large deformations. Therefore the proposed model can serve as a practical and accurate tool for simulating two-phase EHD flow. PMID:23161380

  18. Hall quantization and optical conductivity evolution with variable Berry phase in the α -T3 model

    NASA Astrophysics Data System (ADS)

    Illes, E.; Carbotte, J. P.; Nicol, E. J.

    2015-12-01

    The α -T3 model is characterized by a variable Berry phase that changes continuously from π to 0. We take advantage of this property to highlight the effects of this underlying geometrical phase on a number of physical quantities. The Hall quantization of the two limiting cases is dramatically different: a relativistic series is associated with a Berry phase of π , and a nonrelativistic series is associated with the other limit. We study the quantization of the Hall plateaus as they continuously evolve from a relativistic to a nonrelativistic regime. Additionally, we describe two physical quantities that retain knowledge of the Berry phase in the absence of a motion-inducing magnetic field. The variable Berry phase of the α -T3 model allows us to explicitly describe the Berry phase dependence of the dynamical longitudinal optical conductivity and of the angular scattering probability.

  19. Modeling of two-phase magnetic materials based on Jiles-Atherton theory of hysteresis

    NASA Astrophysics Data System (ADS)

    Raghunathan, A.; Melikhov, Y.; Snyder, J. E.; Jiles, D. C.

    2012-01-01

    The Jiles-Atherton (JA) theory of hysteresis has been extended in the present paper to model hysteresis in two-phase magnetic materials. Two-phase materials are those that exhibit two magnetic phases in one hysteresis cycle: one at lower fields and the other at higher fields. In magnetic hysteresis, the transition from one phase to the other i.e. low field phase to high field phase depends mainly on the exchange field. Hence, the material-dependent microstructural parameters of JA theory: spontaneous magnetization, MS, pinning factor, k, domain density, a, domain coupling, α, and reversibility factor, c, are represented as functions of the exchange field. Several cases based on this model have been discussed and compared with the measured data from existing literature. The shapes of the calculated and measured hysteresis loops are in excellent agreement.

  20. Thermal modeling of phase change solidification in thermal control devices including natural convection effects

    NASA Technical Reports Server (NTRS)

    Ukanwa, A. O.; Stermole, F. J.; Golden, J. O.

    1972-01-01

    Natural convection effects in phase change thermal control devices were studied. A mathematical model was developed to evaluate natural convection effects in a phase change test cell undergoing solidification. Although natural convection effects are minimized in flight spacecraft, all phase change devices are ground tested. The mathematical approach to the problem was to first develop a transient two-dimensional conduction heat transfer model for the solidification of a normal paraffin of finite geometry. Next, a transient two-dimensional model was developed for the solidification of the same paraffin by a combined conduction-natural-convection heat transfer model. Throughout the study, n-hexadecane (n-C16H34) was used as the phase-change material in both the theoretical and the experimental work. The models were based on the transient two-dimensional finite difference solutions of the energy, continuity, and momentum equations.

  1. Sorptive removal of trinitroglycerin (TNG) from water using nanostructured silica-based materials.

    PubMed

    Saad, Rabih; Thibutot, Sonia; Ampleman, Guy; Hawari, Jalal

    2010-01-01

    Trinitroglycerin (TNG), a nitrate ester, is widely used in the pharmaceutical industry for the treatment of angina pectoris (chest pain) and by the military for the manufacturing of dynamite and propellants. Currently, TNG is considered as a key environmental contaminant due to the discharge of wastewater tainted with the chemical from various military and pharmaceutical industries. The present study describes the use of a nanostructured silica material (Mobil Composite Material no. 48 [MCM-48]) prepared by mixing tetraethylorthosilicate (TEOS) and cetyltrimethylammonium bromide (CTAB) to remove TNG from water. The sorption of TNG onto MCM-48 rapidly reached equilibrium within 1 h. Sorption kinetics were best described using a pseudo-second order model, whereas sorption isotherms were best interpreted using the Langmuir model. The latter gave a maximum sorption capacity of 55.2 mg g(-1) at 40 degrees C. The enthalpy and entropy of TNG sorption onto MCM-48 were 1.89 kJ mol(-1) and 79.0 J mol(-1).K(-1), indicating the endothermic nature of the TNG sorption onto MCM-48. When MCM-48 was heated at 540 degrees C for 5 h, the resulting calcined material (absence of the surfactant) did not sorb TNG, suggesting that the surfactant component of the nanomaterial was responsible for TNG sorption. Finally, we found that MCM-48 lost approximately 30% of its original sorption capacity after five sorption-desorption cycles. In conclusion, the nanostructured silica based sorbent, with high sorption capacity and remarkable reusability, should constitute the basis for the development of an effective technology for the removal of TNG from contaminated water. PMID:20176831

  2. Use of experimental design in the investigation of stir bar sorptive extraction followed by ultra-high-performance liquid chromatography-tandem mass spectrometry for the analysis of explosives in water samples.

    PubMed

    Schramm, Sébastien; Vailhen, Dominique; Bridoux, Maxime Cyril

    2016-02-12

    A method for the sensitive quantification of trace amounts of organic explosives in water samples was developed by using stir bar sorptive extraction (SBSE) followed by liquid desorption and ultra-high performance liquid chromatography-tandem mass spectrometry (UHPLC-MS/MS). The proposed method was developed and optimized using a statistical design of experiment approach. Use of experimental designs allowed a complete study of 10 factors and 8 analytes including nitro-aromatics, amino-nitro-aromatics and nitric esters. The liquid desorption study was performed using a full factorial experimental design followed by a kinetic study. Four different variables were tested here: the liquid desorption mode (stirring or sonication), the chemical nature of the stir bar (PDMS or PDMS-PEG), the composition of the liquid desorption phase and finally, the volume of solvent used for the liquid desorption. On the other hand, the SBSE extraction study was performed using a Doehlert design. SBSE extraction conditions such as extraction time profiles, sample volume, modifier addition, and acetic acid addition were examined. After optimization of the experimental parameters, sensitivity was improved by a factor 5-30, depending on the compound studied, due to the enrichment factors reached using the SBSE method. Limits of detection were in the ng/L level for all analytes studied. Reproducibility of the extraction with different stir bars was close to the reproducibility of the analytical method (RSD between 4 and 16%). Extractions in various water sample matrices (spring, mineral and underground water) have shown similar enrichment compared to ultrapure water, revealing very low matrix effects. PMID:26777783

  3. Smeared quantum phase transition in the dissipative random quantum Ising model

    NASA Astrophysics Data System (ADS)

    Vojta, Thomas; Hoyos, José A.

    2010-01-01

    We investigate the quantum phase transition in the random transverse-field Ising model under the influence of Ohmic dissipation. To this end, we numerically implement a strong-disorder renormalization-group scheme. We find that Ohmic dissipation destroys the quantum critical point and the associated quantum Griffiths phase by smearing. Our results quantitatively confirm a recent theory [J.A. Hoyos, T. Vojta, Phys. Rev. Lett. 100 (2008) 240601] of smeared quantum phase transitions.

  4. Scattering phase function for particulates-in-water: modeling and validation

    NASA Astrophysics Data System (ADS)

    Sahu, Sanjay Kumar; Shanmugam, Palanisamy

    2016-05-01

    Scattering phase function plays a crucial role in studies and calculations based on radiative transfer theory in water as well as atmosphere. A model based on Mie theory is developed for estimating the particulates-in-water scattering phase function for forward angles (0.1° - 90°). Particle size distribution (PSD) slope (ξ) and bulk refractive index (n) are chosen as key inputs for this proposed model. The PSD slope can be estimated from the attenuation spectrum measured directly in-situ and the bulk refractive index can be calculated by an inversion model using measured backscattering ratio (BP) and PSD slope. The attenuation spectrum and backscattering ratio can be easily measured in-situ using commercially available instruments in real time. The entire range of forward angles is divided into two ranges and phase function is modeled separately in the ranges 0.1° - 5° and 5° - 90°, from numerically calculated Volume Scattering Function (VSF) using Mie theory. The division boundary is decided owing to the fact that the scattering phase functions, for different oceanic conditions, exhibit a change in slope at approximately 5°. Performance of the present model is evaluated by comparing with existing empirical and analytical models as well as measured phase functions. The proposed phase function model shows a considerable improvement upon existing models, and will have important applications in remote sensing applications and underwater studies.

  5. Modeling the effects of systemic mediators on the inflammatory phase of wound healing.

    PubMed

    Cooper, Racheal L; Segal, Rebecca A; Diegelmann, Robert F; Reynolds, Angela M

    2015-02-21

    The normal wound healing response is characterized by a progression from clot formation, to an inflammatory phase, to a repair phase, and finally, to remodeling. In many chronic wounds there is an extended inflammatory phase that stops this progression. In order to understand the inflammatory phase in more detail, we developed an ordinary differential equation model that accounts for two systemic mediators that are known to modulate this phase, estrogen (a protective hormone during wound healing) and cortisol (a hormone elevated after trauma that slows healing). This model describes the interactions in the wound between wound debris, pathogens, neutrophils and macrophages and the modulation of these interactions by estrogen and cortisol. A collection of parameter sets, which qualitatively match published data on the dynamics of wound healing, was chosen using Latin Hypercube Sampling. This collection of parameter sets represents normal healing in the population as a whole better than one single parameter set. Including the effects of estrogen and cortisol is a necessary step to creating a patient specific model that accounts for gender and trauma. Utilization of math modeling techniques to better understand the wound healing inflammatory phase could lead to new therapeutic strategies for the treatment of chronic wounds. This inflammatory phase model will later become the inflammatory subsystem of our full wound healing model, which includes fibroblast activity, collagen accumulation and remodeling. PMID:25446708

  6. Critical point of gas-liquid type phase transition and phase equilibrium functions in developed two-component plasma model.

    PubMed

    Butlitsky, M A; Zelener, B B; Zelener, B V

    2014-07-14

    A two-component plasma model, which we called a "shelf Coulomb" model has been developed in this work. A Monte Carlo study has been undertaken to calculate equations of state, pair distribution functions, internal energies, and other thermodynamics properties. A canonical NVT ensemble with periodic boundary conditions was used. The motivation behind the model is also discussed in this work. The "shelf Coulomb" model can be compared to classical two-component (electron-proton) model where charges with zero size interact via a classical Coulomb law. With important difference for interaction of opposite charges: electrons and protons interact via the Coulomb law for large distances between particles, while interaction potential is cut off on small distances. The cut off distance is defined by an arbitrary ɛ parameter, which depends on system temperature. All the thermodynamics properties of the model depend on dimensionless parameters ɛ and γ = βe(2)n(1/3) (where β = 1/kBT, n is the particle's density, kB is the Boltzmann constant, and T is the temperature) only. In addition, it has been shown that the virial theorem works in this model. All the calculations were carried over a wide range of dimensionless ɛ and γ parameters in order to find the phase transition region, critical point, spinodal, and binodal lines of a model system. The system is observed to undergo a first order gas-liquid type phase transition with the critical point being in the vicinity of ɛ(crit) ≈ 13(T(*)(crit) ≈ 0.076), γ(crit) ≈ 1.8(v(*)(crit) ≈ 0.17), P(*)(crit) ≈ 0.39, where specific volume v* = 1/γ(3) and reduced temperature T(*) = ɛ(-1). PMID:25028031

  7. Critical point of gas-liquid type phase transition and phase equilibrium functions in developed two-component plasma model

    SciTech Connect

    Butlitsky, M. A.; Zelener, B. V.

    2014-07-14

    A two-component plasma model, which we called a “shelf Coulomb” model has been developed in this work. A Monte Carlo study has been undertaken to calculate equations of state, pair distribution functions, internal energies, and other thermodynamics properties. A canonical NVT ensemble with periodic boundary conditions was used. The motivation behind the model is also discussed in this work. The “shelf Coulomb” model can be compared to classical two-component (electron-proton) model where charges with zero size interact via a classical Coulomb law. With important difference for interaction of opposite charges: electrons and protons interact via the Coulomb law for large distances between particles, while interaction potential is cut off on small distances. The cut off distance is defined by an arbitrary ε parameter, which depends on system temperature. All the thermodynamics properties of the model depend on dimensionless parameters ε and γ = βe{sup 2}n{sup 1/3} (where β = 1/k{sub B}T, n is the particle's density, k{sub B} is the Boltzmann constant, and T is the temperature) only. In addition, it has been shown that the virial theorem works in this model. All the calculations were carried over a wide range of dimensionless ε and γ parameters in order to find the phase transition region, critical point, spinodal, and binodal lines of a model system. The system is observed to undergo a first order gas-liquid type phase transition with the critical point being in the vicinity of ε{sub crit}≈13(T{sub crit}{sup *}≈0.076),γ{sub crit}≈1.8(v{sub crit}{sup *}≈0.17),P{sub crit}{sup *}≈0.39, where specific volume v* = 1/γ{sup 3} and reduced temperature T{sup *} = ε{sup −1}.

  8. Conservative phase-field lattice Boltzmann model for interface tracking equation.

    PubMed

    Geier, Martin; Fakhari, Abbas; Lee, Taehun

    2015-06-01

    Based on the phase-field theory, we propose a conservative lattice Boltzmann method to track the interface between two different fluids. The presented model recovers the conservative phase-field equation and conserves mass locally and globally. Two entirely different approaches are used to calculate the gradient of the phase field, which is needed in computation of the normal to the interface. One approach uses finite-difference stencils similar to many existing lattice Boltzmann models for tracking the two-phase interface, while the other one invokes central moments to calculate the gradient of the phase field without any finite differences involved. The former approach suffers from the nonlocality of the collision operator while the latter is entirely local making it highly suitable for massive parallel implementation. Several benchmark problems are carried out to assess the accuracy and stability of the proposed model. PMID:26172824

  9. Crystal Level Continuum Modeling of Phase Transformations: The (alpha) <--> (epsilon) Transformation in Iron

    SciTech Connect

    Barton, N R; Benson, D J; Becker, R; Bykov, Y; Caplan, M

    2004-10-18

    We present a crystal level model for thermo-mechanical deformation with phase transformation capabilities. The model is formulated to allow for large pressures (on the order of the elastic moduli) and makes use of a multiplicative decomposition of the deformation gradient. Elastic and thermal lattice distortions are combined into a single lattice stretch to allow the model to be used in conjunction with general equation of state relationships. Phase transformations change the mass fractions of the material constituents. The driving force for phase transformations includes terms arising from mechanical work, from the temperature dependent chemical free energy change on transformation, and from interaction energy among the constituents. Deformation results from both these phase transformations and elasto-viscoplastic deformation of the constituents themselves. Simulation results are given for the {alpha} to {epsilon} phase transformation in iron. Results include simulations of shock induced transformation in single crystals and of compression of polycrystals. Results are compared to available experimental data.

  10. Phase field modelling of stressed grain growth: Analytical study and the effect of microstructural length scale

    SciTech Connect

    Jamshidian, M.; Rabczuk, T.

    2014-03-15

    We establish the correlation between the diffuse interface and sharp interface descriptions for stressed grain boundary migration by presenting analytical solutions for stressed migration of a circular grain boundary in a bicrystalline phase field domain. The validity and accuracy of the phase field model is investigated by comparing the phase field simulation results against analytical solutions. The phase field model can reproduce precise boundary kinetics and stress evolution provided that a thermodynamically consistent theory and proper expressions for model parameters in terms of physical material properties are employed. Quantitative phase field simulations are then employed to investigate the effect of microstructural length scale on microstructure and texture evolution by stressed grain growth in an elastically deformed polycrystalline aggregate. The simulation results reveal a transitional behaviour from normal to abnormal grain growth by increasing the microstructural length scale.

  11. One-dimensional frustrated plaquette compass model: Nematic phase and spontaneous multimerization

    NASA Astrophysics Data System (ADS)

    Brzezicki, Wojciech; Oleś, Andrzej M.

    2016-06-01

    We introduce a one-dimensional (1D) pseudospin model on a ladder where the Ising interactions along the legs and along the rungs alternate between XiXi +1 and ZiZi +1 for even/odd bond (rung). We include also the next-nearest-neighbor Ising interactions on plaquettes' diagonals that alternate in such a way that a model where only leg interactions are switched on is equivalent to the one when only the diagonal ones are present. Thus in the absence of rung interactions the model can interpolate between two 1D compass models. The model possesses local symmetries which are the parities within each 2 ×2 cell (plaquette) of the ladder. We find that for different values of the interaction it can realize ground states that differ by the patterns formed by these local parities. By exact diagonalization we derive detailed phase diagrams for small systems of L =4 , 6, and 8 plaquettes, and use next L =12 to identify generic phases that appear in larger systems as well. Among them we find a nematic phase with macroscopic degeneracy when the leg and diagonal interactions are equal and the rung interactions are larger than a critical value. By performing a perturbative expansion around this phase we find indeed a very complex competition around the nematic phase which has to do with releasing frustration in this range of parameters. The nematic phase is similar to the one found in the two-dimensional compass model. For particular parameters the low-energy sector of the present plaquette model reduces to a 1D compass model with spins S =1 which suggests that it realizes peculiar crossovers within the class of compass models. Finally, we show that the model can realize phases with broken translation invariance which can be either dimerized, trimerized, etc., or completely disordered and highly entangled in a well identified window of the phase diagram.

  12. Experimental evaluation of sorptive removal of fluoride from drinking water using iron ore

    NASA Astrophysics Data System (ADS)

    Kebede, Beekam; Beyene, Abebe; Fufa, Fekadu; Megersa, Moa; Behm, Michael

    2016-03-01

    High concentrations of fluoride in drinking water is a public health concern globally and of critical importance in the Rift Valley region. As a low-cost water treatment option, the defluoridation capacity of locally available iron ore was investigated. Residence time, pH, agitation rate, particle size of the adsorbent, sorbent dose, initial fluoride concentration and the effect of co-existing anions were assessed. The sorption kinetics was found to follow pseudo-first-order rate and the experimental equilibrium sorption data fitted reasonably well to the Freundlich model. The sorption capacity of iron ore for fluoride was 1.72 mg/g and the equilibrium was attained after 120 min at the optimum pH of 6. The sorption study was also carried out at natural pH conditions using natural ground water samples and the fluoride level was reduced from 14.22 to 1.17 mg/L (below the WHO maximum permissible limit). Overall, we concluded that iron ore can be used in water treatment for fluoride removal in the Rift Valley region and beyond.

  13. Meson phenomenology and phase transitions in nonlocal chiral quark models

    NASA Astrophysics Data System (ADS)

    Carlomagno, J. P.; Gomez Dumm, D.; Pagura, V.; Scoccola, N. N.

    2015-07-01

    We study the features of nonlocal chiral quark models that include wave function renormalization. Model parameters are determined from meson phenomenology, considering different nonlocal form factor shapes. In this context we analyze the characteristics of the deconfinement and chiral restoration transitions at finite temperature and chemical potential, introducing the couplings of fermions to the Polyakov loop for different Polyakov potentials. The results for various thermodynamical quantities are compared with data obtained from lattice QCD calculations.

  14. Probabilistic models for reactive behaviour in heterogeneous condensed phase media

    NASA Astrophysics Data System (ADS)

    Baer, M. R.; Gartling, D. K.; DesJardin, P. E.

    2012-02-01

    This work presents statistically-based models to describe reactive behaviour in heterogeneous energetic materials. Mesoscale effects are incorporated in continuum-level reactive flow descriptions using probability density functions (pdfs) that are associated with thermodynamic and mechanical states. A generalised approach is presented that includes multimaterial behaviour by treating the volume fraction as a random kinematic variable. Model simplifications are then sought to reduce the complexity of the description without compromising the statistical approach. Reactive behaviour is first considered for non-deformable media having a random temperature field as an initial state. A pdf transport relationship is derived and an approximate moment approach is incorporated in finite element analysis to model an example application whereby a heated fragment impacts a reactive heterogeneous material which leads to a delayed cook-off event. Modelling is then extended to include deformation effects associated with shock loading of a heterogeneous medium whereby random variables of strain, strain-rate and temperature are considered. A demonstrative mesoscale simulation of a non-ideal explosive is discussed that illustrates the joint statistical nature of the strain and temperature fields during shock loading to motivate the probabilistic approach. This modelling is derived in a Lagrangian framework that can be incorporated in continuum-level shock physics analysis. Future work will consider particle-based methods for a numerical implementation of this modelling approach.

  15. Underground Test Area Subproject Phase I Data Analysis Task. Volume VI - Groundwater Flow Model Documentation Package

    SciTech Connect

    1996-11-01

    Volume VI of the documentation for the Phase I Data Analysis Task performed in support of the current Regional Flow Model, Transport Model, and Risk Assessment for the Nevada Test Site Underground Test Area Subproject contains the groundwater flow model data. Because of the size and complexity of the model area, a considerable quantity of data was collected and analyzed in support of the modeling efforts. The data analysis task was consequently broken into eight subtasks, and descriptions of each subtask's activities are contained in one of the eight volumes that comprise the Phase I Data Analysis Documentation.

  16. Underground Test Area Subproject Phase I Data Analysis Task. Volume VII - Tritium Transport Model Documentation Package

    SciTech Connect

    1996-12-01

    Volume VII of the documentation for the Phase I Data Analysis Task performed in support of the current Regional Flow Model, Transport Model, and Risk Assessment for the Nevada Test Site Underground Test Area Subproject contains the tritium transport model documentation. Because of the size and complexity of the model area, a considerable quantity of data was collected and analyzed in support of the modeling efforts. The data analysis task was consequently broken into eight subtasks, and descriptions of each subtask's activities are contained in one of the eight volumes that comprise the Phase I Data Analysis Documentation.

  17. Regularization dependence on phase diagram in Nambu-Jona-Lasinio model

    NASA Astrophysics Data System (ADS)

    Kohyama, H.; Kimura, D.; Inagaki, T.

    2015-07-01

    We study the regularization dependence on meson properties and the phase diagram of quark matter by using the two flavor Nambu-Jona-Lasinio model. The model also has the parameter dependence in each regularization, so we explicitly give the model parameters for some sets of the input observables, then investigate its effect on the phase diagram. We find that the location or the existence of the critical end point highly depends on the regularization methods and the model parameters. Then we think that regularization and parameters are carefully considered when one investigates the QCD critical end point in the effective model studies.

  18. Hierarchy of two-phase flow models for autonomous control of cryogenic loading operation

    NASA Astrophysics Data System (ADS)

    Luchinskiy, Dmitry G.; Ponizovskaya-Devine, Ekaterina; Hafiychuk, Vasyl; Kashani, Ali; Khasin, Michael; Timucin, Dogan; Sass, Jared; Perotti, Jose; Brown, Barbara

    2015-12-01

    We report on the development of a hierarchy of models of cryogenic two-phase flow motivated by NASA plans to develop and maturate technology of cryogenic propellant loading on the ground and in space. The solution of this problem requires models that are fast and accurate enough to identify flow conditions, detect faults, and to propose optimal recovery strategy. The hierarchy of models described in this presentation is ranging from homogeneous moving- front approximation to separated non-equilibrium two-phase cryogenic flow. We compare model predictions with experimental data and discuss possible application of these models to on-line integrated health management and control of cryogenic loading operation.

  19. The Lunar Phases Project: A Mental Model-Based Observational Project for Undergraduate Nonscience Majors

    ERIC Educational Resources Information Center

    Meyer, Angela Osterman; Mon, Manuel J.; Hibbard, Susan T.

    2011-01-01

    We present our Lunar Phases Project, an ongoing effort utilizing students' actual observations within a mental model building framework to improve student understanding of the causes and process of the lunar phases. We implement this project with a sample of undergraduate, nonscience major students enrolled in a midsized public university located…

  20. MODELING MULTICOMPONENT ORGANIC CHEMICAL TRANSPORT IN THREE-FLUID-PHASE POROUS MEDIA

    EPA Science Inventory

    A two dimensional finite-element model was developed to predict coupled transient flow and multicomponent transport of organic chemicals which can partition between NAPL, water, gas and solid phases in porous media under the assumption of local chemical equilibrium. as-phase pres...