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.
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
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.
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
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
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
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, ...
A permeability model for coal and other fractured, sorptive-elastic media
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.
A Permeability Model for Coal and Other Fractured, Sorptive-Elastic Media
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.
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
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
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
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
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
Application of a membrane model to the sorptive interactions of humic substances.
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
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
Application of a membrane model to the sorptive interactions of humic substances
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.
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
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
Sorptivity of fly ash concretes
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.
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.
Sorptive interactions between VOCs and indoor materials.
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
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
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
Relationship between liquid sorptivity and capillarity in concrete
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.
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...
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
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.
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
Fission Product Sorptivity in Graphite
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.
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.
HEURISTIC OPTIMIZATION AND ALGORITHM TUNING APPLIED TO SORPTIVE BARRIER DESIGN
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 ...
[Analysis of part of flavor compounds in wheat by headspace sorptive extraction-gas chromatography].
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
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.
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
A KINETIC MODEL FOR CELL DENSITY DEPENDENT BACTERIAL TRANSPORT IN POROUS MEDIA
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...
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.
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
Characterisation, quantity and sorptive properties of microplastics extracted from cosmetics.
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
Interplay between sniffing and odorant sorptive properties in the rat
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
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
Modeling of intermediate phase growth
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.
Quantitative analysis of perfumes in talcum powder by using headspace sorptive extraction.
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
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
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
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.
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.
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.
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
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.
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
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
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.
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.
Plastic crystal phases of simple water models.
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
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.
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.
Phase diagram of a truncated tetrahedral model.
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
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.
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.
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.
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.
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
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.
Preliminary Phase Field Computational Model Development
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
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
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.
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.
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.
Phase informed model for motion and susceptibility.
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
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.
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.
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.
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.
Linkage of PRA models. Phase 1, Results
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.
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.
Permeable sorptive walls for treatment of hydrophobic organic contaminant plumes in groundwater
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).
Theory and modelling of nanocarbon phase stability.
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.
Weathering products of basic rocks as sorptive materials of natural radionuclides
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.
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
SEISMIC MODELING ENGINES PHASE 1 FINAL REPORT
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.
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
An empirical model for microemulsion phase behavior
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.
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
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.
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.
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.
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.
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.
Modeling the distinct phases of skill acquisition.
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
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.
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.
Molecular Modeling of Solid Fluid Phase Behavior
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.
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
Effect of selective sorptive agents on leachability of {sup 137}Cs and {sup 90}Sr
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.
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.
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.
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
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
Compositions and sorptive properties of crop residue-derived chars
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.
Extended phase diagram of the three-dimensional phase field crystal model.
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
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.
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.
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
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
Lattice-gas models of phase separation: interfaces, phase transitions, and multiphase flow
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.
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...
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.
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
Biophysical Modeling of Phase Changes in BOLD fMRI
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
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.
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
Two-Phase Model of Combustion in Explosions
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.
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
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.
Role of biofilms in sorptive removal of steroidal hormones and 4-nonylphenol compounds from streams.
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
Role of biofilms in sorptive removal of steroidal hormones and 4-nonylphenol compounds from streams
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
Role of biofilms in sorptive removal of steroidal hormones and 4-nonylphenol compounds from streams
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
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.
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.
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.
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.
Phase-field model of island growth in epitaxy.
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
Glassy phases and driven response of the phase-field-crystal model with random pinning.
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
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.
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.
Modeling the Listeria innocua micropopulation lag phase and its variability.
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
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 BooleanÂ¡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.
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
Modelling and theories of alloy phase behavior
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.
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.
Stability of smectic phases in the Gay-Berne model.
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
MONA: An accurate two-phase well flow model based on phase slippage
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.
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.
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…
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.
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.
HYTEST Phase I Facility Commissioning and Modeling
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.
Intercomparison of the Cloud Water Phase among Global Climate Models
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.
Effective property models for homogeneous two-phase flows
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)
Electrochemical phase formation: classical and atomistic theoretical models.
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
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.
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.
A model for heterogeneous materials including phase transformations
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.
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.
Information geometry and quantum phase transitions in the Dicke model.
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
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.
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)
Modelling of phase diagrams of nanoalloys with complex metallic phases: application to Ni-Sn.
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
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
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.
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.
Characterization of topological phases in the compass ladder model.
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
Order of lipid phases in model and plasma membranes
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
Lattice Boltzmann modeling of three-phase incompressible flows.
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
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.
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.
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.
The KM phase in semi-realistic heterotic orbifold models
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.
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.
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.
Cupola modeling research: Phase 2 (Year one), Final report
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.
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
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
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
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.
Modified phase-field-crystal model for solid-liquid phase transitions.
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
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.
A phase-field model for fracture in biological tissues.
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
Discrimination of truffle fruiting body versus mycelial aromas by stir bar sorptive extraction.
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
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
Sorptivity of rocks and soils of the van Genuchten-Mualem type
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.
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
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.
Phase diagram of the disordered Bose-Hubbard model
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.
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 .
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
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).
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 0.5
The electroweak phase transition in the Inert Doublet Model
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.
Dense Heterogeneous Continuum Model of Two-Phase Explosion Fields
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.
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.
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).
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).
Advanced geothermal hydraulics model -- Phase 1 final report, Part 2
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.
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
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.
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.
Passive fathometer reflector identification with phase shift modeling.
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
Phase structure in a chiral model of nuclear matter
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.
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.
Phase transition of p-adic Ising λ-model
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.
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.
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.
Phase diagram of a model of the protein amelogenin.
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
Multiscale Aspects of Modeling Gas-Phase Nanoparticle Synthesis
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
Quantum phase transitions in the Fermi-Bose Hubbard model
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.
Gas-phase diffusion in porous media: Comparison of models
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.
Simplified three-phase transformer model for electromagnetic transient studies
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.
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.
Alternating-phase focusing: A model to study nonlinear dynamics
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.
Alternating-phase focusing: A model to study nonlinear dynamics
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.
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.
A Phase-Field Model for Grain Growth
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.
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.
Envelope, phase, and narrow-band models of sea waves
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.
Mathematical modeling of three-phase slurry bubble column reactors
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.
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.
Biaxial nematic phase in model bent-core systems.
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
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
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
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
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.
Relation between Soil Order and Sorptive Capacity for Dissolved Organic Carbon
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.
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
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
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).
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.
Dividing phases in two-phase flow and modeling of interfacial drag
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.
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).
Topological phase transitions in the golden string-net model.
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
Dynamical phase transition in the open Dicke model.
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
Dynamical phase transition in the open Dicke model
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
Modeling of crude oil biodegradation using two phase partitioning bioreactor.
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
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.
Phase-field modeling of the beta to omega phase transformation in Zr-Nb alloys
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.
Phase-field modeling of the beta to omega phase transformation in Zr–Nb alloys
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
Phase-field modeling of the beta to omega phase transformation in Zr–Nb alloys
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.
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.
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.
Quantitative phase-field modeling for wetting phenomena.
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
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.
PHASE STRUCTURE OF TWISTED EGUCHI-KAWAI MODEL.
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.
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.
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.
Phase-field modeling of dry snow metamorphism.
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
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…
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.
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
Beyond in-phase and anti-phase coordination in a model of joint action.
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
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.
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.
Network inoculation: Heteroclinics and phase transitions in an epidemic model.
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
A neural mass model of phase-amplitude coupling.
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
Phase-field-crystal methodology for modeling of structural transformations.
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
Modeling phase equilibria in mixtures containing hydrogen fluoride and halocarbons
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.
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.
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.
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.
The Dipole Model and Phase Transitions in Biological Membranes
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