Kang, Q.; Chen, L.
2014-12-01
Although short-term production of unconventional gas depends on the area of contact created by hydraulic fracturing and connections with pre-existing natural fracture networks, sustainable recovery is limited by transfer of gas from nanoporous matrix into the fractures, because the permeability of hydraulic fractures is orders of magnitude higher than that of the shale matrix. Therefore, a fundamental understanding of hydrocarbon mobility in shale matrix is urgently needed for improving recovery efficiencies. Shale transport properties (diffusivity, permeability, and electronic conductivity), which are critical for understanding the fundamental transport mechanisms, are still poorly understood. There have been some studies using experimental techniques such as scanning electron microscopy (SEM) to visualize the nanoscale structures of shale. Due to the ultra-low porosity and permeability, it is difficult to experimentally investigate the fundamental transport processes inside the shale or accurately measure the transport properties. Advanced pore-scale numerical methods, e.g., the lattice Boltzman method (LBM) may provide an alternative approach. In the present study, three-dimensional nanoscale porous structures of shale are reconstructed based on SEM images of shale samples. Characterization analysis of the nanoscale reconstructed shale is performed, including determination of porosity, pore size distribution, specific surface area, and pore connectivity. The LBM flow model and diffusion model are adopted to simulate fluid flow and Knudsen diffusion in the reconstructed shale, respectively. Tortuosity, intrinsic permeability, and effective Knudsen diffusivity are numerically predicted. The tortuosity is much higher than what is commonly employed in Bruggeman equation. Correction of the intrinsic permeability by taking into consideration the contribution of Knudsen diffusion, which leads to the apparent permeability, is performed. The correction factor under
International Nuclear Information System (INIS)
Walter, G.R.
1982-10-01
Theoretical and experimental studies of the chemical and physical factors which affect molecular diffusion of dissolved substances from fractures into a tuffaceous rock matrix have been made on rocks from G-Tunnel and Yucca Mountain at the Nevada Test Site (NTS). A variety of groundwater tracers, which may be useful in field tests at the NTS, have also been developed and tested. Although a number of physical/chemical processes may cause nonconvective transport of dissolved species from fractures into the tuff matrix, molecular diffusion seems to be the most important process. Molecular diffusion in these rocks is controlled by the composition of the groundwater through multicomponent effects and several rock properties. The porosities of the samples studied ranged from about 0.1 to 0.4. The constrictivity-tortuosity parameter ranged from 0.1 and 0.3 and effective matrix-diffusion coefficients were measured to be between 2 to 17. x 10 -7 c, 2 /s for sodium halides and sodium pentafluorobenzoate. Total porosity was found to be the principle factor accounting for the variation in effective diffusion coefficients. The constrictivity-tortuosity factor was found to have a fair correlation (r = 0.75) with the median pore diameters measured by mercury intrusion. Measurements of bulk-rock electrical impedance changes with frequency indicate that the constrictivity factor has a maximum value of 0.8 to 1, but may be smaller. If the larger values are correct, then the diffusion paths in tuff are more tortuous than in granular media. Computation of the full diffusion-coefficient matrix for various tracers in J-13 well water from the NTS indicates coupling of the diffusion fluxes of all ionic species. These effects are being incorporated into a numerical model of multicomponent-matrix diffusion
Experimental characterization of the water transport properties of PEM fuel cells diffusion media
Ramos-Alvarado, Bladimir; Sole, Joshua D.; Hernandez-Guerrero, Abel; Ellis, Michael W.
2012-11-01
A full experimental characterization of the liquid water transport properties of Toray TGP-090 paper is carried out in this work. Porosity, capillary pressure curves (capillary pressure-saturation relationships), absolute permeability, and relative permeability are obtained via experimental procedures. Porosity was determined using two methods, both aimed to obtain the solid volume of the network of fibers comprising the carbon paper. Capillary pressure curves were obtained using a gas displacement porosimeter where liquid water is injected using a syringe pump and the capillary pressure is recorded using a differential pressure transducer. Absolute and relative permeability were also measured with an apparatus designed at Virginia Tech. Absolute permeability was calculated at different flow rates using nitrogen. On the other hand, relative permeability was a more complicated task to carry out giving the complexity (two-phase flow condition) of this property. All of the water transport properties of Toray TGP-090 were studied under the effects of wet-proofing (PTFE treatment) and compression. Some observations were that wet-proofing reduces the porosity of the raw material, increases the hydrophobicity (Pc-S curves), and reduces the permeability of the material. Similar effects were observed for compression, where compressed material exhibited trends similar to those of wet-proofing effects. The results presented here will allow a more accurate modeling of PEMFCs, providing an experimentally verified alternative to the assumptions frequently employed.
International Nuclear Information System (INIS)
Freyss, M.
2015-01-01
As presented in the first chapter of this book, atomic transport properties govern a large panel of nuclear fuel properties, from its microstructure after fabrication to its behaviour under irradiation: grain growth, oxidation, fission product release, gas bubble nucleation. The modelling of the atomic transport properties is therefore the key to understanding and predicting the material behaviour under irradiation or in storage conditions. In particular, it is noteworthy that many modelling techniques within the so-called multi-scale modelling scheme of materials make use of atomic transport data as input parameters: activation energies of diffusion, diffusion coefficients, diffusion mechanisms, all of which are then required to be known accurately. Modelling approaches that are readily used or which could be used to determine atomic transport properties of nuclear materials are reviewed here. They comprise, on the one hand, static atomistic calculations, in which the migration mechanism is fixed and the corresponding migration energy barrier is calculated, and, on the other hand, molecular dynamics calculations and kinetic Monte-Carlo simulations, for which the time evolution of the system is explicitly calculated. (author)
Intracellular transport by active diffusion
Brangwynne, C. P.; Koenderink, G.H.; Mac Kintosh, F.C.; Weitz, D. A.
2009-01-01
All substances exhibit constant random motion at the microscopic scale. This is a direct consequence of thermal agitation, and leads to diffusion of molecules and small particles in a liquid. In addition to this nondirected motion, living cells also use active transport mechanisms, such as motor
International Nuclear Information System (INIS)
Fichot, Floriana; Duval, Fabiena; Garcia, Aureliena; Belloni, Julien; Quintard, Michel
2005-01-01
Full text of publication follows: In the framework of its research programme on severe nuclear reactor accidents, IRSN investigates the water flooding of an overheated porous bed, where complex two-phase flows are likely to exist. The goal is to describe the flow with a general model, covering rods and debris beds regions in the vessel. A better understanding of the flow at the pore level appears to be necessary in order to justify and improve closure laws of macroscopic models. Although the Direct Numerical Simulation (DNS) of two-phase flows is possible with several methods, applications are now limited to small computational domains, typically of the order of a few centimeters. Therefore, numerical solutions at the reactor scale can only be obtained by using averaged models. Volume averaging is the most traditional way of deriving such models. For nuclear safety codes, a control volume must include a few rods or a few debris particles, with a characteristic dimension of a few centimeters. The difficulty usually met with averaged models is the closure of several transport or source terms which appear in the averaged conservation equations (for example the interfacial drag or the heat transfers between phases) [2]. In the past, the closure of these terms was obtained, when possible, from one-dimensional experiments that allowed measurements of heat flux or pressure drops. For more complex flows, the experimental measurement of local parameters is often impossible and the effective properties cannot be determined easily. An alternative way is to perform 'numerical experiments' with numerical simulations of the local flow. As mentioned above, the domain of application of DNS corresponds to the size of control volumes necessary to derive averaged models. Therefore DNS appears as a powerful tool to investigate the local features of a two-phase flow in complex geometries. Diffuse interface methods provide a way to model flows with interfacial phenomena through an
Transport Properties of Liquid Metals
International Nuclear Information System (INIS)
Kart, H.H.
2004-01-01
Transport properties of Pd, Ag pure metals and their binary alloys are investigated by using molecular dynamics simulation. Quantum Sutton-Chen (Q-SC) many-body potential is used to define the interactions between the atoms. The effects of temperature and concentration on the transport properties such as diffusion and viscosity of the metals are analysed. The simulation results are in good agreement with the experimental and theoretical values
Transport properties of fission product vapors
International Nuclear Information System (INIS)
Im, K.H.; Ahluwalia, R.K.
1983-07-01
Kinetic theory of gases is used to calculate the transport properties of fission product vapors in a steam and hydrogen environment. Provided in tabular form is diffusivity of steam and hydrogen, viscosity and thermal conductivity of the gaseous mixture, and diffusivity of cesium iodide, cesium hydroxide, diatomic tellurium and tellurium dioxide. These transport properties are required in determining the thermal-hydraulics of and fission product transport in light water reactors
Transport diffusion in deformed carbon nanotubes
Feng, Jiamei; Chen, Peirong; Zheng, Dongqin; Zhong, Weirong
2018-03-01
Using non-equilibrium molecular dynamics and Monte Carlo methods, we have studied the transport diffusion of gas in deformed carbon nanotubes. Perfect carbon nanotube and various deformed carbon nanotubes are modeled as transport channels. It is found that the transport diffusion coefficient of gas does not change in twisted carbon nanotubes, but changes in XY-distortion, Z-distortion and local defect carbon nanotubes comparing with that of the perfect carbon nanotube. Furthermore, the change of transport diffusion coefficient is found to be associated with the deformation factor. The relationship between transport diffusion coefficient and temperature is also discussed in this paper. Our results may contribute to understanding the mechanism of molecular transport in nano-channel.
Determination of Matrix Diffusion Properties of Granite
International Nuclear Information System (INIS)
Holtta, Pirkko; Siitari-Kauppi, Marja; Huittinen, Nina; Poteri, Antti
2007-01-01
Rock-core column experiments were introduced to estimate the diffusion and sorption properties of Kuru Grey granite used in block-scale experiments. The objective was to examine the processes causing retention in solute transport through rock fractures, especially matrix diffusion. The objective was also to estimate the importance of retention processes during transport in different scales and flow conditions. Rock-core columns were constructed from cores drilled into the fracture and were placed inside tubes to form flow channels in the 0.5 mm gap between the cores and the tube walls. Tracer experiments were performed using uranin, HTO, 36 Cl, 131 I, 22 Na and 85 Sr at flow rates of 1-50 μL.min -1 . Rock matrix was characterized using 14 C-PMMA method, scanning electron microscopy (SEM), energy dispersive X-ray micro analysis (EDX) and the B.E.T. method. Solute mass flux through a column was modelled by applying the assumption of a linear velocity profile and molecular diffusion. Coupling of the advection and diffusion processes was based on the model of generalised Taylor dispersion in the linear velocity profile. Experiments could be modelled applying a consistent parameterization and transport processes. The results provide evidence that it is possible to investigate matrix diffusion at the laboratory scale. The effects of matrix diffusion were demonstrated on the slightly-sorbing tracer breakthrough curves. Based on scoping calculations matrix diffusion begins to be clearly observable for non-sorbing tracer when the flow rate is 0.1 μL.min -1 . The experimental results presented here cannot be transferred directly to the spatial and temporal scales that prevail in an underground repository. However, the knowledge and understanding of transport and retention processes gained from this study is transferable to different scales from laboratory to in-situ conditions. (authors)
International Nuclear Information System (INIS)
Han, K.; Shen, B.; Tang, N.; Tang, Y.Q.; He, X.W.; Qin, Z.X.; Yang, Z.J.; Zhang, G.Y.; Lin, T.; Zhu, B.; Zhou, W.Z.; Chu, J.H.
2007-01-01
Electron-electron interaction effect of the two-dimensional electron gas (2DEG) in Al x Ga 1-x N/GaN heterostructures has been investigated by means of magnetotransport measurements at low temperatures. From the temperature dependence of the longitudinal conductivity of the heterostructures, a clear transition region has been observed. Based on the theoretical analysis, we conclude that this region corresponds to the transition from the diffusive regime to the ballistic regime of the 2DEG transport property. The interaction constant is determined to be -0.423, which is consistent with the theoretical prediction. However, the critical temperature for the transition, which is 8 K in Al x Ga 1-x N/GaN heterostructures, is much higher than the theoretical prediction
Electronic transport properties
International Nuclear Information System (INIS)
Young, W.H.
1985-01-01
The theory of the electron transport properties of liquid alkali metals is described. Conductivity coefficients, Boltzmann theory, Ziman theory, alkali form factors, Ziman theory and alkalis, Faber-Ziman alloy theory, Faber-Ziman theory and alkali-alkali methods, status of Ziman theory, and other transport properties, are all discussed. (UK)
Diffusive gas transport through flooded rice systems
Bodegom, van P.M.; Groot, T.; Hout, van de B.; Leffelaar, P.A.; Goudriaan, J.
2001-01-01
A fully mechanistic model based on diffusion equations for gas transport in a flooded rice system is presented. The model has transport descriptions for various compartments in the water-saturated soil and within the plant. Plant parameters were estimated from published data and experiments
Annat, Gary; Macfarlane, Douglas R; Forsyth, Maria
2007-08-02
Pulsed field gradient NMR is a powerful method for the measurement of diffusion coefficients in liquids and solids and has begun to attract much attention in the ionic liquids field. However, aspects of the methodology as traditionally applied to solutions may not be uniformly applicable in these more viscous and chemically complex systems. In this paper we present data which shows that the Pulsed Gradient Spin Echo (PGSE) method in particular suffers from intrinsic internal gradients and can produce apparent diffusion coefficients which vary by as much as 20% for different 1H nuclei within a given molecule--an obvious anomaly. In contrast, we show that the Pulsed Gradient Stimulated Echo method does not suffer from this problem to the same extent and produces self-consistent data to a high degree of accuracy (better than 1%). This level of significance has allowed the detection, in this work, of subtle mixing effects in [C(3)mpyr][NTf(2)] and [C(4)mpyr][NTf(2)] mixtures.
Transport properties of liquids
International Nuclear Information System (INIS)
Rajagopal, K.
1976-07-01
The transport coefficients, self diffusivity, dinamical viscosity,total viscosity (i.e., the first and second viscosity coefficient) and thermal conductivity, are calculated at several temperatures and saturation pressures for the Argon, Krypton and Xenon liquids, from the Mie otential and the hard sphere theory. (L.C.) [pt
Diffusive transport in a one dimensional disordered potential involving correlations
International Nuclear Information System (INIS)
Monthus, C.; Paris-6 Univ., 75
1995-03-01
Transport properties of one dimensional Brownian diffusion under the influence of a quenched random force, distributed as a two-level Poisson process is discussed. Large time scaling laws of the position of the Brownian particle, and the probability distribution of the stationary flux going through a sample between two prescribed concentrations are studied. (author) 14 refs.; 3 figs
Diffusive gas transport through flooded rice systems
van Bodegom, P. M.; Groot, T.; van den Hout, B.; Leffelaar, P. A.; Goudriaan, J.
2001-09-01
A fully mechanistic model based on diffusion equations for gas transport in a flooded rice system is presented. The model has transport descriptions for various compartments in the water-saturated soil and within the plant. Plant parameters were estimated from published data and experiments independent of the validation experiment. An independent experiment is described in which the diffusion coefficient of sulfurhexafluoride (SF6) in water-saturated soil was determined. The model was validated by experiments in which transport of SF6 through soil and plant was monitored continuously by photoacoustics. The independent default settings could reasonably predict gas release dynamics in the soil-plant system. Calculated transmissivities and concentration gradients at the default settings show that transport within the soil was the most limiting step in this system, which explains why most gases are released via plant-mediated transport. The root-shoot interface represents the major resistance for gas transport within the plant. A sensitivity analysis of the model showed that gas transport in such a system is highly sensitive to the estimation of the diffusion coefficient of SF6, which helps to understand diel patterns found for greenhouse gas emissions, and to the root distribution with depth. This can be understood from the calculated transmissivities. The model is less sensitive to changes in the resistance at the root-shoot interface and in the root fraction active in gas exchange. The model thus provides an understanding of limiting steps in gas transport, but quantitative predictions of in situ gas transport rates will be difficult given the plasticity of root distribution.
Diffusion transport of nanoparticles at nanochannel boundaries
International Nuclear Information System (INIS)
Mahadevan, T. S.; Milosevic, M.; Kojic, M.; Hussain, F.; Kojic, N.; Serda, R.; Ferrari, M.; Ziemys, A.
2013-01-01
The manipulation of matter at the nanoscale has unleashed a great potential for engineering biomedical drug carriers, but the transport of nanoparticles (NPs) under nanoscale confinement is still poorly understood. Using colloidal physics to describe NP interactions, we have computationally studied the passive transport of NPs using experimentally relevant conditions from bulk into a nanochannel of 60–90 nm height. NP size, channel height, and the Debye length are comparable so that changes in nanoscale dimensions may induce substantial changes in NP transport kinetics. We show that subtle changes in nanochannel dimensions may alter the energy barrier by about six orders of magnitude resulting in different NP penetration depths and diffusion mechanisms: ballistic, first-order and quasi zero-order transport regimes. The analysis of NP diffusion by continuum methods reveals that apparent diffusivity is reduced by decreasing channel size. The continuum finite element (FE) numerical method reproduced the colloidal model results only when surface interactions were accounted for. These results give a new insight into NP passive transport at the boundaries of nanoconfined domains, and have implications on the design of nanoscale fluidics and NP systems for biomedical and engineering applications.
International Nuclear Information System (INIS)
Chagneau, Aurelie; Claret, Francis; Made, Benoit; Tuckermann, Juergen; Enzmann, Frieder; Schaefer, Thorsten
2012-01-01
Document available in extended abstract form only. The main objective of the present study is to characterize the evolution of diffusion properties of porous materials as influenced by porosity changes. When under geochemical perturbation, the rocks porosity evolves with dissolution/precipitation processes. The impact of changes in porosity on the diffusion phenomena are implemented in most geochemical models using Archie's law: D e /D 0 = ε m where D e and D 0 are the effective diffusivity and the diffusivity of the element in water in m 2 s -1 , respectively, e is the overall porosity and m is the cementation factor. The factor m is a function of pores geometry and compaction. Depending on the rock considered, its value ranges from 1 to 3. Moreover, as the porosity decreases the connectivity of pores changes. At low overall porosity, the effective porosity is the determining parameter affecting effective diffusivity. Therefore, the Archie's law needs to be modified to accurately predict geochemical migration of pollutants such as radio-elements in a dynamic system. Our experimental approach is divided in two complementary parts: (i) diffusion experiments conducted in hot-laboratory using radiotracers and (ii) time-dependant monitoring of porosity evolution in three dimensions using computed tomography (CT). For the two approaches, simplified systems are used to define the co-evolution of porosity and diffusivity using a minimum number of parameters, in order to optimize the understanding of the basics and determining processes. For this purpose, three materials are used in diffusion columns: (i) rods of porous ceramic, (ii) artificial silica beads of different particle sizes (SiLi R ) and (iii) purified sea sand (Merck R ). The precipitation of simple salts, celestite (SrSO 4 ) and strontianite (SrCO 3 ), is forced in the porous material once placed in diffusion columns. Celestite and strontianite were chosen for their fast precipitation kinetics, and because
Czech Academy of Sciences Publication Activity Database
Kononova, S.V.; Kremnev, R.V.; Baklagina, Yu.G.; Volchek, B.Z.; Vlasova, E.N.; Shabsels, B.M.; Romashkova, K.A.; Romanov, D.P.; Arkhipov, S.N.; Bogomazov, A.V.; Uchytil, Petr
2011-01-01
Roč. 56, č. 3 (2011), s. 502-507 ISSN 1063-7745 R&D Projects: GA ČR GA104/09/1165 Institutional research plan: CEZ:AV0Z40720504 Keywords : transport properties * membranes * mixture Subject RIV: CI - Industrial Chemistry, Chemical Engineering Impact factor: 0.469, year: 2011
Oxygen transport in waterlogged soils, Part II. Diffusion coefficients
International Nuclear Information System (INIS)
Obando Moncayo, F.H.
2004-01-01
Several equations are available for Oxygen Transport in Waterlogged Soils and have been used for soils and plants. All of them are some form of first Fick's law as given by dQ = - DA(dc/dx)/dt. This equation illustrates some important aspects of aeration in waterlogged soils; first, D is a property of the medium and the gas, and is affected by temperature T. Likewise, the amount of diffusing substance dQ in dt is a direct function of the cross sectional area A and inversely proportional to the distance x. In fact, increasing the water content of air-dry soil, drastically decreases A and creates a further resistance for the flow of oxygen through water films around root plants, soil micro organisms and soil aggregates. The solid phase is also limiting the cross-section of surface of the free gaseous diffusion and the length and tortuosity of diffusion path in soil. In most of cases, soil gas porosity and tortuosity of soil voids are expressed in the equations of diffusion as a broad 'diffusion coefficient' (apparent coefficient diffusion). The process of soil respiration is complicated, involves many parameters, and is difficult to realistically quantify. With regard to the oxygen supply, it is convenient to distinguish macro and micro models, and hence, the flux of oxygen is assumed to have two steps. The first step is related to oxygen diffusion from the atmosphere and the air-filled porosity. The second step is related to the oxygen diffusion through water-films in and around plant roots, soil micro organisms and aggregates. Because of these models we obtain coefficients of macro or micro diffusion, rates of macro or micro diffusion, etc. In the macro diffusion process oxygen is transferred in the soil profile, mainly from the soil surface to a certain depth of the root zone, while micro diffusion deals with the flux over very short distances. Both processes, macro and micro diffusion are highly influenced by soil water content. Of course, if water is added to
Interaction and diffusion transport of americium in soils
Energy Technology Data Exchange (ETDEWEB)
Ramirez-Guinart, Oriol; Rigol, Anna; Vidal, Miquel [Analytical Chemistry department, Faculty of Chemistry, University of Barcelona, Marti i Franques 1-11, 08028, Barcelona (Spain)
2014-07-01
The final disposal of High Level Radioactive Wastes (HLRW) is based on its long-term storage in underground facilities located in geological stable sites with a multi-barrier system, the so called Deep Geological Repositories (DGR), that will keep HLRW confined for >10.000 years. After this period of time, leachates rich in long-live radioisotopes might escape from DGR and start to transport towards the biosphere. There is still a lack of information concerning the interaction and transport in soils of some radionuclides present in HLRW, especially for radionuclides that present a high sorption, such as americium (Am). Having reliable information about the mobility of radionuclides in soils is crucial in order to develop risk assessment models and to take proper decisions in case of soil contamination. The aim of the present work was, by means of laboratory scale experiments, to study the interaction and, for first time, to evaluate the diffusion transport of {sup 241}Am in soils. The {sup 241}Am interaction in soils was assessed by applying sorption batch assays to 20 soil samples with contrasted edaphic properties which allowed us to quantify the solid-liquid distribution coefficient (K{sub d}) and desorption percentage. K{sub d} (Am) values ranged from 10{sup 3} to 10{sup 5} L kg{sup -1} and desorption percentages were always less than 2% which denoted a high capacity of the soil to incorporate the Am and a low reversibility of the sorption process. The influence of soil properties in {sup 241}Am interaction was studied by means of multiple linear and multivariate regressions. Although a single correlation between K{sub d} (Am) values and a soil property was not found, the main properties affecting {sup 241}Am interaction in soils were soil pH, carbonate and organic matter contents in the soil. Finally, additional batch assays at different controlled pH were done to study Am sorption as a function of the contact solution pH. A variation of the Am sorption
Color diffusion in QCD transport theory
International Nuclear Information System (INIS)
Selikhov, A.V.; Gyulassy, M.
1993-01-01
Color diffusion is shown to be an important dissipative property of quark-gluon plasmas with the characteristic color relaxation time scale, t c ∼ (3α s T log (m E /m M )) -1 , showing its sensitivity to the ratio of the static color electric and magnetic screening masses. Fokker-Planck equations are derived for QCD Wigner distributions taking into account quantum color dynamics. These equations show that the anomalously small color relaxation time leads to a small color conductivity and to strong damping of collective color modes
Impact of porosity variation on diffusive transport: experimentation vs simulation
International Nuclear Information System (INIS)
Fatnassi, Ikram
2015-01-01
Reactions induced by the diffusion of reactants from different sources may alter rock confinement properties, and are therefore critical processes to assess short-term and long-term behaviour of rocks displaying a low permeability, such as argillites which are used as barriers in underground storage installation. In order to test transport-chemistry codes based on a continuous approach, the author of this research thesis reports the development and performance of simplest as possible experiments of sealing/dissolution diffusion, by using porous media of increasing complexity: compact sand, sintered glass, stoneware, chalk, until a material close to that envisaged within the frame of a storage like a Tournemire argillite. The principle of these experiments relies on the characterisation of the diffusive behaviour of an inert tracer within a porous medium submitted to dissolution reactions (attack of a carbonate matrix by an acid solution) and/or precipitation of mineral compounds (calcium oxalate, gypsum or barite) which results in an evolution of porosity and a modification of the diffusive transport of the studied tracer. At the end of the experiment, porous media and precipitates are characterised by SEM-EDS [fr
Transport phenomena in sharply contrasting media with a diffusion barrier
International Nuclear Information System (INIS)
Dvoretskaya, O A; Kondratenko, P S
2011-01-01
Using the advection–diffusion equation, we analytically study contaminant transport in a sharply contrasting medium with a diffusion barrier due to localization of a contaminant source in a low-permeability medium. Anomalous diffusion behavior and a crossover between different transport regimes are observed. The diffusion barrier results in exponential attenuation of the source power, retardation of the contaminant plume growth and modification of the concentration distribution at large distances. (paper)
Diffusive transport in modern polymeric materials
Energy Technology Data Exchange (ETDEWEB)
Doering, C.; Bier, M.; Christodoulou, K. [and others
1996-10-01
This is the final report of a one-year, Laboratory-Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). Polymers, composites, and synthetic modern materials are replacing traditional materials in many older scientific, engineering, commercial, and military applications. This project sought to focus on the new polymeric materials, deriving and analyzing models that predict their seemingly mysterious transport properties. It sought to identify the dominant physical mechanisms and the pertinent dimensionless parameters, produce viable theoretical models, and devise asymptotic and numerical methods for use in specific problems.
Application of a numerical transport correction in diffusion calculations
International Nuclear Information System (INIS)
Tomatis, Daniele; Dall'Osso, Aldo
2011-01-01
Full core calculations by ordinary transport methods can demand considerable computational time, hardly acceptable in the industrial work frame. However, the trend of next generation nuclear cores goes toward more heterogeneous systems, where transport phenomena of neutrons become very important. On the other hand, using diffusion solvers is more practical allowing faster calculations, but a specific formulation of the diffusion coefficient is requested to reproduce the scalar flux with reliable physical accuracy. In this paper, the Ronen method is used to evaluate numerically the diffusion coefficient in the slab reactor. The new diffusion solution is driven toward the solution of the integral neutron transport equation by non linear iterations. Better estimates of currents are computed and diffusion coefficients are corrected at node interfaces, still assuming Fick's law. This method enables obtaining closer results to the transport solution by a common solver in multigroup diffusion. (author)
Sánchez, R.; van Milligen, B. Ph.; Carreras, B. A.
2005-05-01
It is argued that the modeling of plasma transport in tokamaks may benefit greatly from extending the usual local paradigm to accommodate scale-free transport mechanisms. This can be done by combining Lévy distributions and a nonlinear threshold condition within the continuous time random walk concept. The advantages of this nonlocal, nonlinear extension are illustrated by constructing a simple particle density transport model that, as a result of these ideas, spontaneously exhibits much of nondiffusive phenomenology routinely observed in tokamaks. The fluid limit of the system shows that the kind of equations that are appropriate to capture these dynamics are based on fractional differential operators. In them, effective diffusivities and pinch velocities are found that are dynamically set by the system in response to the specific characteristics of the fueling source and external perturbations. This fact suggests some dramatic consequences for the extrapolation of these transport properties to larger size systems.
International Nuclear Information System (INIS)
Sanchez, R.; Milligen, B.Ph. van; Carreras, B.A.
2005-01-01
It is argued that the modeling of plasma transport in tokamaks may benefit greatly from extending the usual local paradigm to accommodate scale-free transport mechanisms. This can be done by combining Levy distributions and a nonlinear threshold condition within the continuous time random walk concept. The advantages of this nonlocal, nonlinear extension are illustrated by constructing a simple particle density transport model that, as a result of these ideas, spontaneously exhibits much of nondiffusive phenomenology routinely observed in tokamaks. The fluid limit of the system shows that the kind of equations that are appropriate to capture these dynamics are based on fractional differential operators. In them, effective diffusivities and pinch velocities are found that are dynamically set by the system in response to the specific characteristics of the fueling source and external perturbations. This fact suggests some dramatic consequences for the extrapolation of these transport properties to larger size systems
Generalized diffusion theory for calculating the neutron transport scalar flux
International Nuclear Information System (INIS)
Alcouffe, R.E.
1975-01-01
A generalization of the neutron diffusion equation is introduced, the solution of which is an accurate approximation to the transport scalar flux. In this generalization the auxiliary transport calculations of the system of interest are utilized to compute an accurate, pointwise diffusion coefficient. A procedure is specified to generate and improve this auxiliary information in a systematic way, leading to improvement in the calculated diffusion scalar flux. This improvement is shown to be contingent upon satisfying the condition of positive calculated-diffusion coefficients, and an algorithm that ensures this positivity is presented. The generalized diffusion theory is also shown to be compatible with conventional diffusion theory in the sense that the same methods and codes can be used to calculate a solution for both. The accuracy of the method compared to reference S/sub N/ transport calculations is demonstrated for a wide variety of examples. (U.S.)
Iterative Transport-Diffusion Methodology For LWR Core Analysis
Colameco, David; Ivanov, Boyan D.; Beacon, Daniel; Ivanov, Kostadin N.
2014-06-01
This paper presents an update on the development of an advanced methodology for core calculations that uses local heterogeneous solutions for on-the-fly nodal cross-section generation. The Iterative Transport-Diffusion Method is an embedded transport approach that is expected to provide results with near 3D transport accuracy for a fraction of the time required by a full 3D transport method. In this methodology, the infinite environment used for homogenized nodal cross-section generation is replaced with a simulated 3D environment of the diffusion calculation. This update focuses on burnup methodology, axial leakage and 3D modeling.
Transport Mean Free Path for Magneto-Transverse Light Diffusion
Lacoste, D.; van Tiggelen, B. A.
1998-01-01
We derive an expression for the transport mean free path $\\ell^*_\\perp$ associated with magneto-transverse light diffusion for a random collection of Faraday-active Mie scatterers. This expression relates the magneto-transverse diffusion in multiple scattering directly to the magneto-transverse scattering of a single scatterer.
Czech Academy of Sciences Publication Activity Database
Veselý, M.; Bultreys, T.; Peksa, M.; Lang, J.; Cnudde, V.; van Hoorebeke, L.; Kočiřík, Milan; Hejtmánek, Vladimír; Šolcová, Olga; Soukup, Karel; Gerke, K.; Stallmach, F.; Čapek, P.
2015-01-01
Roč. 110, č. 1 (2015), s. 81-111 ISSN 0169-3913 R&D Projects: GA ČR(CZ) GAP204/11/1206 Institutional support: RVO:61388955 ; RVO:67985858 Keywords : Isobaric counter-current diffusion * Knudsen flow * Pulsed field gradient NMR Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.653, year: 2015
Unconditionally stable diffusion-acceleration of the transport equation
International Nuclear Information System (INIS)
Larson, E.W.
1982-01-01
The standard iterative procedure for solving fixed-source discrete-ordinates problems converges very slowly for problems in optically thick regions with scattering ratios c near unity. The diffusion-synthetic acceleration method has been proposed to make use of the fact that for this class of problems, the diffusion equation is often an accurate approximation to the transport equation. However, stability difficulties have historically hampered the implementation of this method for general transport differencing schemes. In this article we discuss a recently developed procedure for obtaining unconditionally stable diffusion-synthetic acceleration methods for various transport differencing schemes. We motivate the analysis by first discussing the exact transport equation; then we illustrate the procedure by deriving a new stable acceleration method for the linear discontinuous transport differencing scheme. We also provide some numerical results
Diffusion tensor in electron swarm transport
International Nuclear Information System (INIS)
Makabe, T.; Mori, T.
1983-01-01
Expression for the diffusion tensor of the electron (or light ion) swarm is presented from the higher-order expansion of the velocity distribution in the Boltzmann equation in hydrodynamic stage. Derived diffusion coefficients for the transverse and longitudinal directions include the additional terms representative of the curvature effect under the action of an electric field with the usual-two-term expressions. Numerical analysis is given for the electron swarm in model gases having the momentum transfer cross section Qsub(m)(epsilon)=Q 0 epsilon sup(beta) (β=0, 1/2, 1) using the present theory. As the result, appreciable degree of discrepancy appears between the transverse diffusion coefficient defined here and the conventional expression with increasing of β in Qsub(m). (Author)
Computing Thermodynamic And Transport Properties
Mcbride, B.; Gordon, Sanford
1993-01-01
CET89 calculates compositions in chemical equilibrium and properties of mixtures of any chemical system for which thermodynamic data available. Provides following options: obtains chemical-equilibrium compositions and corresponding thermodynamic mixture properties for assigned thermodynamic states; calculates dilute-gas transport properties of complex chemical mixtures; obtains Chapman-Jouguet detonation properties for gaseous mixtures; calculates properties of incident and reflected shocks in terms of assigned velocities; and calculates theoretical performance of rocket for both equilibrium and frozen compositions during expansion. Rocket performance based on optional models of finite or infinite area combustor.
Transport of beta-blockers and calcium antagonists by diffusion in cat myocardium
DEFF Research Database (Denmark)
Haunsø, Stig; Sejrsen, Per; Svendsen, Jesper Hastrup
1991-01-01
Beta-blockers and calcium antagonists have been claimed to possess cardioprotective properties. This study addresses the question of whether a significant amount of these drugs will reach the cardiac myocytes during no-flow ischemia, where solute transport depends solely on diffusion. In anesthet......Beta-blockers and calcium antagonists have been claimed to possess cardioprotective properties. This study addresses the question of whether a significant amount of these drugs will reach the cardiac myocytes during no-flow ischemia, where solute transport depends solely on diffusion...... collateral blood flow is achieved....
Atmospheric transport, diffusion, and deposition of radioactivity
International Nuclear Information System (INIS)
Crawford, T.V.
1969-01-01
From a meteorological standpoint there are two types of initial sources for atmospheric diffusion from Plowshare applications. One is the continuous point-source plume - a slow, small leak from an underground engineering application. The other is the large cloud produced almost instantaneously from a cratering application. For the purposes of this paper the effluent from neither type has significant fall speed. Both are carried by the prevailing wind, but the statistics of diffusion for each type are different. The use of constant altitude, isobaric and isentropic techniques for predicting the mean path of the effluent is briefly discussed. Limited data are used to assess the accuracy of current trajectory forecast techniques. Diffusion of continuous point-source plumes has been widely studied; only a brief review is given of the technique used and the variability of their results with wind speed and atmospheric stability. A numerical model is presented for computing the diffusion of the 'instantaneously-produced' large clouds. This model accounts for vertical and diurnal changes in atmospheric turbulence, wet and dry deposition, and radioactivity decay. Airborne concentrations, cloud size, and deposition on the ground are calculated. Pre- and post-shot calculations of cloud center, ground level concentration of gross radioactivity, and dry and wet deposition of iodine-131 are compared with measurements on Cabriolet and Buggy. (author)
Diffusion and transport phenomena in a collisional magnetoplasma ...
Indian Academy of Sciences (India)
Abstract. Boltzmann-transport equation is analytically solved for two-component mag- netoplasma using Chapman–Enskog analysis to include collisional diffusion transport hav- ing anisotropies in both streaming velocity and temperature components. The modified collisional integrals are analytically solved with flux ...
Diffusion and transport phenomena in a collisional magnetoplasma ...
Indian Academy of Sciences (India)
Boltzmann-transport equation is analytically solved for two-component magnetoplasma using Chapman-Enskog analysis to include collisional diffusion transport having anisotropies in both streaming velocity and temperature components. The modified collisional integrals are analytically solved with flux integrals and ...
Neutron transport equation - indications on homogenization and neutron diffusion
International Nuclear Information System (INIS)
Argaud, J.P.
1992-06-01
In PWR nuclear reactor, the practical study of the neutrons in the core uses diffusion equation to describe the problem. On the other hand, the most correct method to describe these neutrons is to use the Boltzmann equation, or neutron transport equation. In this paper, we give some theoretical indications to obtain a diffusion equation from the general transport equation, with some simplifying hypothesis. The work is organised as follows: (a) the most general formulations of the transport equation are presented: integro-differential equation and integral equation; (b) the theoretical approximation of this Boltzmann equation by a diffusion equation is introduced, by the way of asymptotic developments; (c) practical homogenization methods of transport equation is then presented. In particular, the relationships with some general and useful methods in neutronic are shown, and some homogenization methods in energy and space are indicated. A lot of other points of view or complements are detailed in the text or the remarks
Diffusive heat transport across magnetic islands and stochastic layers in tokamaks
International Nuclear Information System (INIS)
Hoelzl, Matthias
2010-01-01
Heat transport in tokamak plasmas with magnetic islands and ergodic field lines was simulated at realistic plasma parameters in realistic tokamak geometries. This requires the treatment of anisotropic heat diffusion, which is more efficient along magnetic field lines by up to ten orders of magnitude than perpendicular to them. Comparisons with analytical predictions and experimental measurements allow to determine the stability properties of neoclassical tearing modes as well as the experimental heat diffusion anisotropy.
TRANSPORT PROPERTIES FOR REFRIGERANT MIXTURES
Directory of Open Access Journals (Sweden)
V. Geller
2014-06-01
Full Text Available A set of models to predict viscosity and thermal conductivity of refrigerant mixtures is developed. A general model for viscosity and thermal conductivity use the three contributions sum form (the dilute-gas terms, the residual terms, and the liquid terms. The corresponding states model is recommended to predict the dense gas transport properties over a range of reduced density from 0 to 2. It is shown that the RHS model provides the most reliable results for the saturated-liquid and the compressed-liquid transport properties over a range of given temperatures from 0,5 to 0,95.
Transport Optical and Magnetic Properties of Solids.
Solid state physics, Band theory of solids, Semiconductors, Strontium compounds, Superconductors, Magnetic properties, Chalcogens, Transport properties, Optical properties, Bibliographies, Scientific research, Magnons
Iterative transport-diffusion methodology for LWR core analysis
International Nuclear Information System (INIS)
Colameco, D.; Beacon, D.; Ivanov, K.N.; Inanov, B.D.
2013-01-01
This paper presents an update on the development of an advanced methodology for Light Water Reactor core calculations that uses local heterogeneous solutions for on-the-fly nodal cross-section generation. The Iterative Transport-Diffusion Method (ITDM) is an embedded transport approach that is expected to provide results with near 3D transport accuracy for a fraction of the time required by a full 3D transport method. In this methodology, the infinite environment used for homogenized nodal cross-section generation is replaced with a simulated 3D environment of the diffusion calculation. It is shown that the ITDM methodology provides very promising results when using partial currents as boundary conditions for loosely coupling a 2D lattice transport code to a 3D core nodal solver. The use of partial currents is a major improvement over the albedo concept: the solutions converged in a smoother manner
Transport diffusion of argon in AIPO4-5 from equilibrium molecular dynamics simulations
Hoogenboom, Jacob; Tepper, H.L.; van der Vegt, N.F.A.; Briels, Willem J.
2000-01-01
Transport diffusion of argon in the unidirectional channels of the molecular sieve AlPO4-5 has been studied using molecular dynamics simulations. Using the Green–Kubo formalism, this nonequilibrium property is, for the first time, extracted from just one equilibrium simulation. Apart from the
Theory of charge transport in diffusive normal metal/unconventional singlet superconductor contacts
Tanaka, Y.; Nazarov, Yu. V.; Golubov, Alexandre Avraamovitch; Kashiwaya, S.
2004-01-01
We analyze the transport properties of contacts between unconventional superconductor and normal diffusive metal in the framework of the extended circuit theory. We obtain a general boundary condition for the Keldysh-Nambu Green's functions at the interface that is valid for arbitrary transparencies
The quasi-diffusive approximation in transport theory: Local solutions
International Nuclear Information System (INIS)
Celaschi, M.; Montagnini, B.
1995-01-01
The one velocity, plane geometry integral neutron transport equation is transformed into a system of two equations, one of them being the equation of continuity and the other a generalized Fick's law, in which the usual diffusion coefficient is replaced by a self-adjoint integral operator. As the kernel of this operator is very close to the Green function of a diffusion equation, an approximate inversion by means of a second order differential operator allows to transform these equations into a purely differential system which is shown to be equivalent, in the simplest case, to a diffusion-like equation. The method, the principles of which have been exposed in a previous paper, is here extended and applied to a variety of problems. If the inversion is properly performed, the quasi-diffusive solutions turn out to be quite accurate, even in the vicinity of the interface between different material regions, where elementary diffusion theory usually fails. 16 refs., 3 tabs
Basic Studies of Non-Diffusive Transport in Plasmas
Energy Technology Data Exchange (ETDEWEB)
Morales, George J. [University of California, Los Angeles, CA (United States); Maggs, James E. [University of California, Los Angeles, CA (United States)
2014-10-25
The project expanded and developed mathematical descriptions, and corresponding numerical modeling, of non-diffusive transport to incorporate new perspectives derived from basic transport experiments performed in the LAPD device at UCLA, and at fusion devices throughout the world. By non-diffusive it is meant that the transport of fundamental macroscopic parameters of a system, such as temperature and density, does not follow the standard diffusive behavior predicted by a classical Fokker-Planck equation. The appearance of non-diffusive behavior is often related to underlying microscopic processes that cause the value of a system parameter, at one spatial position, to be linked to distant events, i.e., non-locality. In the LAPD experiments the underlying process was traced to large amplitude, coherent drift-waves that give rise to chaotic trajectories. Significant advances were made in this project. The results have lead to a new perspective about the fundamentals of edge transport in magnetically confined plasmas; the insight has important consequences for worldwide studies in fusion devices. Progress was also made in advancing the mathematical techniques used to describe fractional diffusion.
Transport Properties for Combustion Modeling
Energy Technology Data Exchange (ETDEWEB)
Brown, N.J.; Bastein, L.; Price, P.N.
2010-02-19
This review examines current approximations and approaches that underlie the evaluation of transport properties for combustion modeling applications. Discussed in the review are: the intermolecular potential and its descriptive molecular parameters; various approaches to evaluating collision integrals; supporting data required for the evaluation of transport properties; commonly used computer programs for predicting transport properties; the quality of experimental measurements and their importance for validating or rejecting approximations to property estimation; the interpretation of corresponding states; combination rules that yield pair molecular potential parameters for unlike species from like species parameters; and mixture approximations. The insensitivity of transport properties to intermolecular forces is noted, especially the non-uniqueness of the supporting potential parameters. Viscosity experiments of pure substances and binary mixtures measured post 1970 are used to evaluate a number of approximations; the intermediate temperature range 1 < T* < 10, where T* is kT/{var_epsilon}, is emphasized since this is where rich data sets are available. When suitable potential parameters are used, errors in transport property predictions for pure substances and binary mixtures are less than 5 %, when they are calculated using the approaches of Kee et al.; Mason, Kestin, and Uribe; Paul and Warnatz; or Ern and Giovangigli. Recommendations stemming from the review include (1) revisiting the supporting data required by the various computational approaches, and updating the data sets with accurate potential parameters, dipole moments, and polarizabilities; (2) characterizing the range of parameter space over which the fit to experimental data is good, rather than the current practice of reporting only the parameter set that best fits the data; (3) looking for improved combining rules, since existing rules were found to under-predict the viscosity in most cases; (4
DEFF Research Database (Denmark)
Deepagoda Thuduwe Kankanamge Kelum, Chamindu; Smits, Kathleen; Ramirez, Jamie
2016-01-01
porous media transport properties, key transport parameters such as thermal conductivity and gas diffusivity are particularly important to describe temperature-induced heat transport and diffusion-controlled gas transport processes, respectively. Despite many experimental and numerical studies focusing...... on a specific porous media characteristic, a single study presenting a wide range of important characteristics, together with the best-performing functional relationships, can seldom be found. This study characterized five differently textured sand grades (Accusand no. 12/20, 20/30, 30/40, 40/50, and 50...
A desk study of surface diffusion and mass transport in clay
International Nuclear Information System (INIS)
Cook, A.J.
1988-09-01
The concept of a geological barrier to radionuclide migration from theoretical radioactive waste repositories has drawn attention to the physico-chemical properties of clays, which are traditionally regarded as retarding media. This report addresses the different mechanisms of transport of radionuclides through clay and in particular focuses on the surface diffusion movement of sorbed cations. The relative contributory importance of the different transport mechanisms is governed by the pore size distributions and interconnections within the clay fabric. Surface diffusion data in the literature have been from experiments using compacted montmorillonite and biotite gneiss. A possible programme of laboratory work is outlined, based on diffusion experiments, which describes the way of measuring the effect of surface diffusion more accurately in clays, mudstones and shales. (author)
Energy Technology Data Exchange (ETDEWEB)
Wang, Chi-Jen [Iowa State Univ., Ames, IA (United States)
2013-01-01
In this thesis, we analyze both the spatiotemporal behavior of: (A) non-linear “reaction” models utilizing (discrete) reaction-diffusion equations; and (B) spatial transport problems on surfaces and in nanopores utilizing the relevant (continuum) diffusion or Fokker-Planck equations. Thus, there are some common themes in these studies, as they all involve partial differential equations or their discrete analogues which incorporate a description of diffusion-type processes. However, there are also some qualitative differences, as shall be discussed below.
Spera, F. J.; Martin, B.; Creamer, J. B.; Nevins, D.; Cutler, I.; Ghiorso, M. S.; Tikunoff, D.
2010-12-01
with and can be modeled from average first nearest neighbor mean coordination numbers especially for Si and Al around oxygen, oxygen around oxygen, and Ca and Mg around oxygen. Generalized versions of the Stokes-Einstein and Eyring relationships connecting self-diffusivity of oxygen to liquid shear viscosity, T and a characteristic length scale based on coordination statistics can be constructed from MD generated transport properties to capture laboratory data reasonably well in many instances.
S sub(N) transport and diffusion acceleration
International Nuclear Information System (INIS)
Gho, C.J.
1986-01-01
After brief description of the characteristics and history of S sub(N) transport method and the present development of transport codes, the technique of diffusion acceleration and the characteristics of its implementation in BISTRO computer code are exposed. It is showed that the method to discretize algorithms leads to strongly results using some simple calculations which alloy to compare the performance of BISTRO computer code to distinguished versions of DOT computer code. (M.C.K.) [pt
Schunert, Sebastian; Wang, Yaqi; Gleicher, Frederick; Ortensi, Javier; Baker, Benjamin; Laboure, Vincent; Wang, Congjian; DeHart, Mark; Martineau, Richard
2017-06-01
This work presents a flexible nonlinear diffusion acceleration (NDA) method that discretizes both the SN transport equation and the diffusion equation using the discontinuous finite element method (DFEM). The method is flexible in that the diffusion equation can be discretized on a coarser mesh with the only restriction that it is nested within the transport mesh and the FEM shape function orders of the two equations can be different. The consistency of the transport and diffusion solutions at convergence is defined by using a projection operator mapping the transport into the diffusion FEM space. The diffusion weak form is based on the modified incomplete interior penalty (MIP) diffusion DFEM discretization that is extended by volumetric drift, interior face, and boundary closure terms. In contrast to commonly used coarse mesh finite difference (CMFD) methods, the presented NDA method uses a full FEM discretized diffusion equation for acceleration. Suitable projection and prolongation operators arise naturally from the FEM framework. Via Fourier analysis and numerical experiments for a one-group, fixed source problem the following properties of the NDA method are established for structured quadrilateral meshes: (1) the presented method is unconditionally stable and effective in the presence of mild material heterogeneities if the same mesh and identical shape functions either of the bilinear or biquadratic type are used, (2) the NDA method remains unconditionally stable in the presence of strong heterogeneities, (3) the NDA method with bilinear elements extends the range of effectiveness and stability by a factor of two when compared to CMFD if a coarser diffusion mesh is selected. In addition, the method is tested for solving the C5G7 multigroup, eigenvalue problem using coarse and fine mesh acceleration. While NDA does not offer an advantage over CMFD for fine mesh acceleration, it reduces the iteration count required for convergence by almost a factor of two in
Diffusion and transport phenomena in a collisional magnetoplasma ...
Indian Academy of Sciences (India)
... anisotropies in both streaming velocity and temperature components. The modified collisional integrals are analytically solved with flux integrals and perturbed kinetic equation to arrive at drift diffusion velocity and resulting transport coefficients which are markedly affected by both streaming and temperature anisotropy.
Multicomponent Counter-Current Gas Diffusion: Determination of Transport Parameters
Czech Academy of Sciences Publication Activity Database
Šolcová, Olga; Schneider, Petr
2003-01-01
Roč. 244, č. 1 (2003), s. 1-9 ISSN 0926-860X R&D Projects: GA ČR GA104/01/0546; GA AV ČR IAA4072915 Institutional research plan: CEZ:AV0Z4072921 Keywords : diffusion * mass transfer * transport processes Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.825, year: 2003
Neutron transport and diffusion in inhomogeneous media. I
International Nuclear Information System (INIS)
Larsen, E.W.
1975-01-01
The asymptotic solution of the neutron transport equation is obtained for large near-critical domains D which possess a cellular, nearly periodic structure. A typical mean free path in D is taken to be of the same order of magnitude as a cell diameter, and these are taken to be small (of order epsilon) compared to a typical diameter of D. The solution is asymptotic with respect to the small parameter epsilon. It is a product of two functions, one determined by a detailed cell calculation and the other obtained as the solution of a time dependent diffusion equation. The diffusion equation contains precursor (delayed neutron) densities, equations for which are derived. The coefficients in the diffusion equation, which are determined using the results of the cell calculation, differ from those now used in engineering applications. The initial condition for the diffusion equation is derived, and the problem of determining the boundary condition is discussed
Maelfeyt, Bryan; Gopinathan, Ajay
Intracellular transport occurs in nearly all eukaryotic cells, where materials such as proteins, lipids, carbohydrates, and nucleic acids travel to target locations through phases of passive, diffusion-based transport and active, motor-driven transport along filaments that make up the cell's cytoskeleton.We develop a computational model of the process with explicit cytoskeletal filament networks. In the active transport phase, cargo moves in straight lines along these filaments that are spread throughout the cell. To model the passive transport phase of cargo in the cytoplasm, where anomalous sub-diffusion is thought to take place, we implement a continuous-time random walk. We use this approach to provide a stepping stone to a predictive model where we can determine transport properties over a cytoskeletal network provided by experimental images of real filaments. We illustrate our approach by modeling the transport of insulin out of the cell and determining the impact of network geometry, anomalous sub-diffusion and motor number on the first-passage time distributions for insulin granules reaching their target destinations on the membrane.
A desk study of surface diffusion and mass transport in clay
International Nuclear Information System (INIS)
Cook, A.J.
1989-01-01
Research into the properties of clays as barrier materials for nuclear waste disposal has led to the realization that they have important transport properties which are relatively insignificant in most other geological materials. Sorption has always been regarded as a purely retarding mechanism, but laboratory experiments over the past decade have indicated that surface diffusion of sorbed cations is a potentially significant transport mechanism in both compacted montmorillonite, and biotite gneiss. The present desk study about these issues was part of the CEC coordinated project Mirage-Second phase, research area Natural analogues
Magnetothermoelectric transport properties in phosphorene
Ma, R.; Liu, S. W.; Deng, M. X.; Sheng, L.; Xing, D. Y.; Sheng, D. N.
2018-02-01
We numerically study the electrical and thermoelectric transport properties in phosphorene in the presence of both a magnetic field and disorder. The quantized Hall conductivity is similar to that of a conventional two-dimensional electron gas, but the positions of all the Hall plateaus shift to the left due to the spectral asymmetry, in agreement with the experimental observations. The thermoelectric conductivity and Nernst signal exhibit remarkable anisotropy, and the thermopower is nearly isotropic. When a bias voltage is applied between top and bottom layers of phosphorene, both thermopower and Nernst signal are enhanced and their peak values become large.
International Nuclear Information System (INIS)
Zhang, Dingkang; Rahnema, Farzad; Ougouag, Abderrfi M.
2011-01-01
A response-based local transport method has been developed in 2-D (r, θ) geometry for coupling to any coarse-mesh (nodal) diffusion method/code. Monte Carlo method is first used to generate a (pre-computed) the response function library for each unique coarse mesh in the transport domain (e.g., the outer reflector region of the Pebble Bed Reactor). The scalar flux and net current at the diffusion/transport interface provided by the diffusion method are used as an incoming surface source to the transport domain. A deterministic iterative sweeping method together with the response function library is utilized to compute the local transport solution within all transport coarse meshes. After the partial angular currents crossing the coarse mesh surfaces are converged, albedo coefficients are computed as boundary conditions for the diffusion methods. The iteration on the albedo boundary condition (for the diffusion method via transport) and the incoming angular flux boundary condition (for the transport via diffusion) is continued until convergence is achieved. The method was tested for in a simplified 2-D (r, θ) pebble bed reactor problem consisting of an inner reflector, an annular fuel region and a controlled outer reflector. The comparisons have shown that the results of the response-function-based transport method agree very well with a direct MCNP whole core solution. The agreement in coarse mesh averaged flux was found to be excellent: relative difference of about 0.18% and a maximum difference of about 0.55%. Note that the MCNP uncertainty was less than 0.1%. (author)
Hopping transport in hostile reaction-diffusion systems
Missel, Andrew R.; Dahmen, Karin A.
2009-02-01
We investigate transport in a disordered reaction-diffusion model consisting of particles which are allowed to diffuse, compete with one another (2A→A) , give birth in small areas called “oases” (A→2A) , and die in the “desert” outside the oases (A→0) . This model has previously been used to study bacterial populations in the laboratory and is related to a model of plankton populations in the oceans. We first consider the nature of transport between two oases: In the limit of high growth rate, this is effectively a first passage process, and we are able to determine the first passage time probability density function in the limit of large oasis separation. This result is then used along with the theory of hopping conduction in doped semiconductors to estimate the time taken by a population to cross a large system.
Flow, transport and diffusion in random geometries II: applications
Asinari, Pietro
2015-01-07
Multilevel Monte Carlo (MLMC) is an efficient and flexible solution for the propagation of uncertainties in complex models, where an explicit parametrization of the input randomness is not available or too expensive. We present several applications of our MLMC algorithm for flow, transport and diffusion in random heterogeneous materials. The absolute permeability and effective diffusivity (or formation factor) of micro-scale porous media samples are computed and the uncertainty related to the sampling procedures is studied. The algorithm is then extended to the transport problems and multiphase flows for the estimation of dispersion and relative permeability curves. The impact of water drops on random stuctured surfaces, with microfluidics applications to self-cleaning materials, is also studied and simulated. Finally the estimation of new drag correlation laws for poly-dispersed dilute and dense suspensions is presented.
Transport Properties of Water and Sodium Dodecyl Sulfate (Postprint)
2013-08-01
applicability and on the molecular system to be studied [34,46]. Bulk liquid properties using rigid water models are extensively studied and available...intended to be used to simulate bulk liquid water. In order to investigate the transport properties of the MP2f water model, we computed the diffusion... Monde , M., 2012, “Enhancement of Nucleate Pool Boiling Heat Transfer in Ammonia/Water Mixtures With a Surface-Active Agent,” Int. J. Heat Mass Transfer
Diffusion properties of model compounds in artificial sebum.
Valiveti, Satyanarayana; Lu, Guang Wei
2007-12-10
Sebaceous glands secrete an oily sebum into the hair follicle. Hence, it is necessary to understand the drug partition and diffusion properties in the sebum for the targeted delivery of therapeutic agents into the sebum-filled hair follicle. A new method was developed and used for determination of sebum flux of topical therapeutic agents and other model compounds. The drug transport through artificial sebum was conducted using sebum loaded filter (Transwell) as a membrane, drug suspensions as donor phases and HP-beta-CD buffer solution as a receiver phase. The experiment was performed at 37 degrees C for 2h. The results of the drug transport studies indicate that the flux (J(sebum)) through the artificial sebum is compound dependent and a bell-shaped curve was observed when logJ(s) versus alkyl side chain length of the compounds that proved to be different from the curves obtained upon plotting logJ skin versus clogP for the same compounds, indicating the possibility to select appropriate compounds for sebum targeted delivery based on the differences in the skin flux and sebum transport profiles of the molecules.
Use of zinc diffusion into GaAs for determining properties of gallium interstitials
Bösker, G.; Stolwijk, N. A.; Hettwer, H.-G.; Rucki, A.; Jäger, W.; Södervall, U.
1995-10-01
The fast diffusion of Zn into GaAs has recently been attributed to a minor fraction of Zn interstitials changing over to Ga sites thereby producing interstitial Ga (IGa). This kick-out reaction provides the possibility to determine IGa transport properties from Zn diffusion experiments in virtually perfect GaAs but previous attempts were frustrated by diffusion-induced generation of microstructural defects acting as IGa sinks. The present study prevents such defect formation by utilizing Zn-doped GaAs powder as the diffusion source. Measured two-stage profiles show that under these conditions Zn diffusion at 906 °C is controlled by I3+Ga in addition to I2+Ga. Analysis of the profiles yield quantitative data on Ga- and Zn-related diffusivities, concentrations of IGa as well as the corresponding electronic transition energy.
Transport processes in partially saturate concrete: Testing and liquid properties
Villani, Chiara
The measurement of transport properties of concrete is considered by many to have the potential to serve as a performance criterion that can be related to concrete durability. However, the sensitivity of transport tests to several parameters combined with the low permeability of concrete complicates the testing. Gas permeability and diffusivity test methods are attractive due to the ease of testing, their non-destructive nature and their potential to correlate to in-field carbonation of reinforced concrete structures. This work was aimed at investigating the potential of existing gas transport tests as a way to reliably quantify transport properties in concrete. In this study gas permeability and diffusivity test methods were analyzed comparing their performance in terms of repeatability and variability. The influence of several parameters was investigated such as moisture content, mixture proportions and gas flow. A closer look to the influence of pressure revealed an anomalous trend of permeability with respect to pressure. An alternative calculation is proposed in an effort to move towards the determination of intrinsic material properties that can serve as an input for service life prediction models. The impact of deicing salts exposure was also analyzed with respect to their alteration of the degree of saturation as this may affect gas transport in cementitious materials. Limited information were previously available on liquid properties over a wide range of concentrations. To overcome this limitation, this study quantified surface tension, viscosity in presence of deicing salts in a broad concentration range and at different temperatures. Existing models were applied to predict the change of fluid properties during drying. Vapor desorption isotherms were obtained to investigate the influence of deicing salts presence on the non-linear moisture diffusion coefficient. Semi-empirical models were used to quantify the initiation and the rate of drying using liquid
Convective-diffusive transport in protein crystal growth
Lin, H.; Rosenberger, F.; Alexander, J. I. D.; Nadarajah, A.
1995-05-01
Particular interest in the role of convection in protein crystallization has arisen since some protein single crystals of improved structural quality have been obtained under reduced gravity conditions. We have numerically modeled the time-dependent diffusive-convective transport in an isothermal protein crystal growth system at standard and zero gravity (1 g and 0 g). In the 2D model used, a rectangular crystal of fixed dimensions 400 μm × 600 μm is positioned at the bottom of a 1 mm high and 6 mm wide growth cell. The aqueous solution contains protein and precipitant. For the dependence of the crystal growth rate on interfacial supersaturation, experimental data for lysozyme are used. The repartitioning of water and precipitant at the growing interface is based on experimental segregation data for lysozyme: NaCl, and on complete rejection for a fictitious system in which lysozyme and precipitant have the same diffusivity. The results show that even in the small cell employed, protein concentration nonuniformities and gravity-driven solutal convection can be significant. The calculated convection velocities are of the same order of magnitude as those found in earlier experiments. As expected, convective transport enhances the growth rates. However, even when diffusion dominates mass transport, i.e. at 0 g, lysozyme crystal growth remains kinetically limited. Irrespective of the diffusivity of the precipitant, due to the low growth rates, the precipitant distribution in the solution remains rather uniform even at 0 g, unless strong coupling between precipitant and protein fluxes is assumed. The salt distribution in the crystal is predicted to be non-uniform at both 1 g and 0 g, as a consequence of protein depletion in the solution.
Diffuse scattering and the fundamental properties of materials
EIce, Gene; Barabash, Rozaliya
2009-01-01
Diffuse Scattering-the use of off-specular X-Rays and neutrons from surfaces and interfaces-has grown rapidly as a tool for characterizing the surface properties of materials and related fundamental structural properties. It has proven to be especially useful in the understanding of local properties within materials. This book reflects the efforts of physicists and materials scientists around the world who have helped to refine the techniques and applications of diffuse scattering. Major topics specifically covered include: -- Scattering in Low Dimensions -- Elastic and Thermal Diffuse Scattering from Alloys -- Scattering from Complex and Disordered Materials -- Scattering from Distorted Crystals.
Transport properties site descriptive model. Guidelines for evaluation and modelling
International Nuclear Information System (INIS)
Berglund, Sten; Selroos, Jan-Olof
2004-04-01
transport properties, and hence the guidelines in this report, involve two main categories of parameters: Parameters that characterise the retention properties of geologic materials. These parameters quantify the diffusion and sorption properties of intact and altered rock, fracture coatings and fracture-filling materials, and are described within the framework of the 3D geometric models devised by Geology. Parameters that characterise solute transport along flow paths (flow-related transport parameters). These parameters include the 'F-parameter' and 'water travel time', tw, and parameters that account for spatial variability in diffusion and sorption. The flow-related parameters are obtained by means of particle tracking simulations in groundwater flow models
Energy Technology Data Exchange (ETDEWEB)
Das, Prodip K. [Department of Mechanical and Mechatronics Engineering, University of Waterloo, 200 University Avenue West, Waterloo, ON (Canada); Institute for Fuel Cell Innovation, National Research Council, Vancouver, BC (Canada); Li, Xianguo [Department of Mechanical and Mechatronics Engineering, University of Waterloo, 200 University Avenue West, Waterloo, ON (Canada); Liu, Zhong-Sheng [Institute for Fuel Cell Innovation, National Research Council, Vancouver, BC (Canada)
2010-09-15
The Bruggeman approximation has widely been used for estimating the effective conductivity and diffusivity of both the catalyst and gas diffusion layers of polymer electrolyte membrane (PEM) fuel cells. This approximation is based on the Bruggeman's Effective Medium Theory [Bruggeman D. Berechnung verschiedener physikalischer konstanten von heterogenen substanzen. Ann Phys (Leipzig) 1935;24:636-79], which provides empirical correlation for the effective properties of a composite system. Since it is an empirical correlation, a unique correlation based on the Bruggeman approximation does not always hold for the PEM fuel cell effective properties. Rather, the Bruggeman correlation is a cell specific and experiment dependent correlation that depends on structure, phase composition, water saturation, experimental parameters, etc. Further, this correlation needs to be combined with other correlations to estimate the effective diffusivities. In this article, a set of mathematical formulations has been proposed for the effective transport properties in both the catalyst and gas diffusion layers of a PEM fuel cell. The effective conductivity and diffusivity expressions are derived from the mathematical formulations of the Hashin Coated Sphere model [Hashin Z. The elastic moduli of heterogeneous materials. J Appl Mech 1962;29:143-50], which provides an identical mathematical foundation for each of these effective properties rather than an empirical correlation and avoid to use of multiple correlations together. The present model formulations agree well with the results available in literature for the limiting case. Hence, the proposed formulations for the effective transport properties will be a useful estimating tool in the numerical modeling of PEM fuel cells. (author)
Diffusive transport of strontium-85 in sand-bentonite mixtures
International Nuclear Information System (INIS)
Gillham, R.W.; Robin, M.J.L.; Dytynyshyn, D.J.
1983-06-01
Diffusion experiments have been used to determine the transport of 85 Sr in sand-bentonite mixtures. The diffusion experiments were performed on one natural soil (Chalk River sand) and on seven mixtures of bentonite and silica sand, containing from 0 percent to 100 percent bentonite. Two non-reactive solutes ( 36 Cl and 3 H) and one reactive solute ( 85 Sr) were used in the study. The experiments with non-reactive solutes yielded estimates of tortuosity factors. Retardation factors were obtained from experimental porosities, experimental bulk densities, and from batch distribution coefficients (Ksub(d)). These Ksub(d) values are a simple way of describing the solute/medium reaction, and are based on the assumption that the cation-exchange reaction may be described by a linear adsorption isotherm passing through the origin. The results demonstrate that, for practical purposes and for our experimental conditions, the use of the distribution coefficient provides a convenient means of calculating the effective diffusion coefficient for 85 Sr. The porosity and bulk density were also found to have a considerable influence on the effective diffusion coefficient, through the retardation factor. Mixtures containing 5-10 percent bentonite were found to be more effective in retarding 85 Sr than either sand alone, or mixtures containing more bentonite. In the soils of higher bentonite content, the effect of increased cation-exchange capacity was balanced by a decreasing ratio of bulk density to porosity
Transport properties of organic liquids
Latini, G; Passerini, G
2006-01-01
The liquid state is possibly the most difficult and intriguing state of matter to model. Organic liquids are required, mainly as working fluids, in almost all industrial activities and in most appliances (e.g. in air conditioning). Transport properties (namely dynamic viscosity and thermal conductivity) are possibly the most important properties for the design of devices and appliances. The aim of this book is to present both theoretical approaches and the latest experimental advances on the issue, and to merge them into a wider approach. It concentrates on applicability of models.This book is organized into five chapters plus a data collection. The chapters discuss the following topics: the liquid state and some well-know theories able to explain the behaviour of liquids; a rather complete review of models, based on theoretical assumptions and/or upon physical paradigms, to evaluate heat transfer in organic liquids; a review of several well-known semi-empirical methods to predict the thermal conductivity coe...
Transport properties of chiral fermions
Energy Technology Data Exchange (ETDEWEB)
Puhr, Matthias
2017-04-26
Anomalous transport phenomena have their origin in the chiral anomaly, the anomalous non-conservation of the axial charge, and can arise in systems with chiral fermions. The anomalous transport properties of free fermions are well understood, but little is known about possible corrections to the anomalous transport coefficients that can occur if the fermions are strongly interacting. The main goal of this thesis is to study anomalous transport effects in media with strongly interacting fermions. In particular, we investigate the Chiral Magnetic Effect (CME) in a Weyl Semimetal (WSM) and the Chiral Separation Effect (CSE) in finite-density Quantum Chromodynamics (QCD). The recently discovered WSMs are solid state crystals with low-energy excitations that behave like Weyl fermions. The inter-electron interaction in WSMs is typically very strong and non-perturbative calculations are needed to connect theory and experiment. To realistically model an interacting, parity-breaking WSM we use a tight-binding lattice Hamiltonian with Wilson-Dirac fermions. This model features a non-trivial phase diagram and has a phase (Aoki phase/axionic insulator phase) with spontaneously broken CP symmetry, corresponding to the phase with spontaneously broken chiral symmetry for interacting continuum Dirac fermions. We use a mean-field ansatz to study the CME in spatially modulated magnetic fields and find that it vanishes in the Aoki phase. Moreover, our calculations show that outside of the Aoki phase the electron interaction has only a minor influence on the CME. We observe no enhancement of the magnitude of the CME current. For our non-perturbative study of the CSE in QCD we use the framework of lattice QCD with overlap fermions. We work in the quenched approximation to avoid the sign problem that comes with introducing a finite chemical potential on the lattice. The overlap operator calls for the evaluation of the sign function of a matrix with a dimension proportional to the volume
International Nuclear Information System (INIS)
Davidson, G.; Palmer, T.S.
2005-01-01
In 1975, Wachspress developed basis functions that can be constructed upon very general zone shapes, including convex polygons and polyhedra, as well as certain zone shapes with curved sides and faces. Additionally, Adams has recently shown that weight functions with certain properties will produce solutions with full-resolution. Wachspress rational functions possess those necessary properties. Here we present methods to construct and integrate Wachspress rational functions on quadrilaterals. We also present an asymptotic analysis of a discontinuous finite element discretization on quadrilaterals, and we present 3 numerical results that confirm the predictions of our analysis. In the first test problem, we showed that Wachspress rational functions could give robust solutions for a strongly heterogeneous problem with both orthogonal and skewed meshes. This strongly heterogenous problem contained thick, diffusive regions, and the discretization provided full-resolution solutions. In the second test problem, we confirmed our asymptotic analysis by demonstrating that the transport solution will converge to the diffusion solution as the problem is made increasingly thick and diffusive. In the third test problem, we demonstrated that bilinear discontinuous based transport and Wachspress rational function based transport converge in the one-mesh limit
Transport of radioselenium oxyanions by diffusion in unsaturated soils
Energy Technology Data Exchange (ETDEWEB)
Aldaba, David; Rigol, Anna; Vidal, Miquel [Barcelona Univ. (Spain). Dept. de Quimica Analitica; Garcia-Gutierrez, Miguel [CIEMAT, Dept. de Medioambiente, Madrid (Spain); Abrao, Taufik [State University of Londrina (UEL) (Brazil). Dept. of Electrical Engineering (DEEL)
2015-07-01
There is a lack of data on the diffusion of long-lived radionuclides in soils, especially of those originated from the leaching of radioactive waste in waste disposal facilities. Here, the simultaneous diffusion of two radioselenium species, which were postulated to be radioselenite and radioselenate, was examined for the first time in four soils at laboratory level by applying the planar-source method. The Gaussian-shaped experimental diffusion profile was deconvoluted into two Gaussian functions, and then the apparent diffusion coefficients (D{sub a}) were quantified for each species. Radioselenate D{sub a} values ranged from 1.4 x 10{sup -11} to 1.5 x 10{sup -10} m{sup 2}s{sup -1}, while those of radioselenite were two orders of magnitude lower (from 5.2 x 10{sup -13} to 2.7 x 10{sup -12} m{sup 2}s{sup -1}) for all samples and conditions tested. The radioselenite distribution coefficient values derived from D{sub a} correlated to soil properties, such as pH and Al/Fe mineral content, and thus were consistent with the factors controlling the sorption of selenium species in soils.
On Perturbation Components Correspondence between Diffusion and Transport
Energy Technology Data Exchange (ETDEWEB)
G. Palmiotti
2012-11-01
We have established a correspondence between perturbation components in diffusion and transport theory. In particular we have established the correspondence between the leakage perturbation component of the diffusion theory to that of the group self scattering in transport theory. This has been confirmed by practical applications on sodium void reactivity calculations of fast reactors. Why this is important for current investigations? Recently, there has been a renewed interest in designing fast reactors where the sodium void reactivity coefficient is minimized. In particular the ASTRID8,9 reactor concept has been optimized with this goal in mind. The correspondence on the leakage term that has been established here has a twofold implication for the design of this kind of reactors. First, this type of reactor has a radial reflector; therefore, as shown before, the sodium void reactivity coefficient calculation requires the use of transport theory. The minimization of the sodium reactivity coefficient is normally done by increasing the leakage component that has a negative sign. The correspondence established in this paper allows to directly look at this component in transport theory. The second implication is related to the uncertainty evaluation on sodium void reactivity. As it has shown before, the total sodium void reactivity effect is the result of a large compensation (opposite sign) between the scattering (called often spectral) component and the leakage one. Consequently, one has to evaluate separately the uncertainty on each separate component and then combine them statistically. If one wants to compute the cross section sensitivity coefficients of the two different components, the formulation established in this paper allows to achieve this goal by playing on the contribution to the sodium void reactivity coming from the group self scattering of the sodium cross section.
Analysis of diffusive mass transport in a cracked buffer
International Nuclear Information System (INIS)
Garisto, N.C.; Garisto, F.
1989-11-01
In the disposal vault design for the Canadian Nuclear Fuel Waste Management Program, cylindrical containers of used nuclear fuel would be placed in vertical boreholes in rock and surrounded with a bentonite-based buffer material. The buffer is expected to absorb and/or retard radionuclides leaching from the fuel after the containers fail. There is some evidence, however, that the buffer may be susceptible to cracking. In this report we investigate numerically the consequences of cracking on uranium diffusion through the buffer. The derivation of the mass-transport equations and the numerical solution method are presented for the solubility-limited diffusion of uranium in a cracked buffer system for both swept-away and semi-impermeable boundary conditions at the rock-buffer interface. The results indicate that for swept-away boundary conditions the total uranium flux through the cracked buffer system is, as expected, greater than through the uncracked buffer. The effect of the cracks is strongly dependent on the ratio D/D eff , where D and D eff are the pore-water and the effective buffer diffusion coefficient, respectively. However, although a decrease in D eff enhances the effect of cracks on the total cumulative flux (relative to the uncracked buffer), it also decreases the total cumulative flux through the cracked buffer system (relative to a cracked buffer with a larger D eff value). Finally, for semi-impermeable boundary conditions, the effect of cracks on the total radionuclide flux is relatively small
Diffusion-Driven Charge Transport in Light Emitting Devices.
Kim, Iurii; Kivisaari, Pyry; Oksanen, Jani; Suihkonen, Sami
2017-12-12
Almost all modern inorganic light-emitting diode (LED) designs are based on double heterojunctions (DHJs) whose structure and current injection principle have remained essentially unchanged for decades. Although highly efficient devices based on the DHJ design have been developed and commercialized for energy-efficient general lighting, the conventional DHJ design requires burying the active region (AR) inside a pn-junction. This has hindered the development of emitters utilizing nanostructured ARs located close to device surfaces such as nanowires or surface quantum wells. Modern DHJ III-N LEDs also exhibit resistive losses that arise from the DHJ device geometry. The recently introduced diffusion-driven charge transport (DDCT) emitter design offers a novel way to transport charge carriers to unconventionally placed ARs. In a DDCT device, the AR is located apart from the pn-junction and the charge carriers are injected into the AR by bipolar diffusion. This device design allows the integration of surface ARs to semiconductor LEDs and offers a promising method to reduce resistive losses in high power devices. In this work, we present a review of the recent progress in gallium nitride (GaN) based DDCT devices, and an outlook of potential DDCT has for opto- and microelectronics.
Diffusion properties of active particles with directional reversal
International Nuclear Information System (INIS)
Großmann, R; Bär, M; Peruani, F
2016-01-01
The diffusion properties of self-propelled particles which move at constant speed and, in addition, reverse their direction of motion repeatedly are investigated. The internal dynamics of particles triggering these reversal processes is modeled by a stochastic clock. The velocity correlation function as well as the mean squared displacement is investigated and, furthermore, a general expression for the diffusion coefficient for self-propelled particles with directional reversal is derived. Our analysis reveals the existence of an optimal, finite rotational noise amplitude which maximizes the diffusion coefficient. We comment on the relevance of these results with regard to biological systems and suggest further experiments in this context. (paper)
Diffusion and transport in locally disordered driven lattices
Wulf, Thomas; Okupnik, Alexander; Schmelcher, Peter
2016-09-01
We study the effect of disorder on the particle density evolution in a classical Hamiltonian driven lattice setup. If the disorder is localized within a finite sub-domain of the lattice, the emergence of strong tails in the density distribution which even increases towards larger positions is shown, thus yielding a highly non-Gaussian particle density evolution. As the key underlying mechanism, we identify the conversion between different components of the unperturbed systems mixed phase space which is induced by the disorder. Based on the introduction of individual conversion rates between chaotic and regular components, a theoretical model is developed which correctly predicts the scaling of the particle density. The effect of disorder on the transport properties is studied where a significant enhancement of the transport for cases of localized disorder is shown, thereby contrasting strongly the merely weak modification of the transport for global disorder.
Diffusion and transport in locally disordered driven lattices
International Nuclear Information System (INIS)
Wulf, Thomas; Okupnik, Alexander; Schmelcher, Peter
2016-01-01
We study the effect of disorder on the particle density evolution in a classical Hamiltonian driven lattice setup. If the disorder is localized within a finite sub-domain of the lattice, the emergence of strong tails in the density distribution which even increases towards larger positions is shown, thus yielding a highly non-Gaussian particle density evolution. As the key underlying mechanism, we identify the conversion between different components of the unperturbed systems mixed phase space which is induced by the disorder. Based on the introduction of individual conversion rates between chaotic and regular components, a theoretical model is developed which correctly predicts the scaling of the particle density. The effect of disorder on the transport properties is studied where a significant enhancement of the transport for cases of localized disorder is shown, thereby contrasting strongly the merely weak modification of the transport for global disorder.
Sweeney, K. E.; Roering, J. J.; Rempel, A. W.
2012-12-01
Convex hilltops formed by diffusive sediment transport are a fundamental feature of soil-mantled landscapes worldwide. Additionally, the competition and interaction between hillslopes and valleys control basic topographic metrics, such as relief, drainage density, and breaks in slope-area scaling. Despite recent progress in erosive landscape experiments, no published work has explored the competition of hillslope diffusion and channel advection experimentally. Here, we present preliminary findings on the plausibility of needle ice driven frost creep as a mechanism for laboratory hillslope transport of wet sediment. In nature, needle ice is a diurnal form of ice segregation, whereby liquid water held in sediment pore space is driven upward toward a near-surface freezing front by a temperature-controlled liquid pressure gradient. As needles grow perpendicular to the surface, sediment is incorporated in the growing needle ice by temperature perturbations and associated downward shifts in the freezing front. Sediment then moves downslope due to melting or sublimation of the ice needles. We constructed a slope of saturated sediment in a freezer to constrain the temperature, grain size, and soil moisture limits on laboratory needle ice growth and sediment transport. Surficial sediment transport is measured during experimentation by tracking the movement of colored grains. Additionally, at the end of each run we measure depth-dependent sediment transport by taking slices of the experimental slope and observing the displacement of buried columns of colored grains. In agreement with past work, we find that with temperatures just below freezing, soil moisture above 35%, and silt-sized sediment, the moisture migration induced by freezing releases enough latent heat to maintain the location of the freezing front and encourage needle ice growth. Our experiments demonstrate that the amount of sediment incorporated during needle growth, i.e., the transport efficiency, can be
Cocucci, E; Kim, J Y; Bai, Y; Pabla, N
2017-01-01
Intracellular drug accumulation is thought to be dictated by two major processes, passive diffusion through the lipid membrane or membrane transporters. The relative role played by these distinct processes remains actively debated. Moreover, the role of membrane-trafficking in drug transport remains underappreciated and unexplored. Here we discuss the distinct processes involved in cellular drug distribution and propose that better experimental models are required to elucidate the differential contributions of various processes in intracellular drug accumulation. © 2016 American Society for Clinical Pharmacology and Therapeutics.
Persson, Kristoffer
As energy demands increase so has the search for alternative sources of energy. Although, fossil fuels have proven useful in energy production, they are also detrimental due to the negative impact on our environment. Considering the current alternative energy sources, such as wind, hydroelectric, biofuels, etc, one source of alternative energy shines above the rest, solar energy. Solar energy provides a possible solution to the energy demands of our modern world with little effect on the environment. The only waste produced from the solar cell industry is from producing and recycling the cells. After production, solar cells require no resources to function other than solar radiation, and no waste is produced. The sun has been powering life on this planet for billions of years, and bombards the earth with 3x1024 J of energy per year. Only 0.02% of this energy is currently needed to power the world, thus making the sun a viable solution to energy demands, while decreasing current pollution issues. This thesis focuses on dye sensitized solar cell (DSSCs), in particular, the Grätzel cell, which incorporates thin films of TiO2 as the semiconductor, DSSC's work very similarly to a battery, but instead of using chemical energy to drive electrons through the circuit, it uses photons. Several issues have arisen with these types of solar cells and their use in the modern world. One particular problem is that the iodide/triiodide (I -/I3-) mediator, which currently produces the most efficient DSSCs, is corrosive and volatile. To address this and other issues, a conductive phenothiazine (PTZ) and phenoxazine (POZ) based polymer is hypothesized to be a suitable replacement for the mediator and solvent by acting as a charge separator and hole transport material, without any volatile or corrosive problems. This polymer would hypothetically function similarly to proposed electron transport in DNA. When charges are injected into a DNA strand they are transferred through
Diffusion properties of bacteriophages through agarose gel membrane.
Hu, Jun; Miyanaga, Kazuhiko; Tanji, Yasunori
2010-01-01
A simple two-chamber diffusion method was developed to study the diffusion properties of bacteriophages (phages). The apparent diffusion coefficients (D(app)) of Myoviridae phage T4 and filamentous phage fNEL were investigated, and the diffusion of the phages was found to be much slower than the diffusion of three antibiotics, ciprofloxacin, penicillin G, and tetracycline. D(app) of T4 and fNEL in water through filter paper were calculated to be 2.8 x 10⁻¹¹ m²/s and 6.8 x 10⁻¹² m²/s, respectively, and D(app) of fNEL through agarose gel membrane, an artificial biofilm, was also calculated to be smaller than that of T4. In addition, D(app) of phages through agarose gel was dependent on agarose concentration due to the similar size of phage and agarose gel mesh. We concluded that D(app) of phages through an artificial biofilm is dependent on both phage morphology and biofilm density, and suggest the use of this method to study diffusion properties through real biofilms. © 2010 American Institute of Chemical Engineers
Transport properties of alumina nanofluids
International Nuclear Information System (INIS)
Wong, Kau-Fui Vincent; Kurma, Tarun
2008-01-01
Recent studies have showed that nanofluids have significantly greater thermal conductivity compared to their base fluids. Large surface area to volume ratio and certain effects of Brownian motion of nanoparticles are believed to be the main factors for the significant increase in the thermal conductivity of nanofluids. In this paper all three transport properties, namely thermal conductivity, electrical conductivity and viscosity, were studied for alumina nanofluid (aluminum oxide nanoparticles in water). Experiments were performed both as a function of volumetric concentration (3-8%) and temperature (2-50 deg. C). Alumina nanoparticles with a mean diameter of 36 nm were dispersed in water. The effect of particle size was not studied. The transient hot wire method as described by Nagaska and Nagashima for electrically conducting fluids was used to test the thermal conductivity. In this work, an insulated platinum wire of 0.003 inch diameter was used. Initial calibration was performed using de-ionized water and the resulting data was within 2.5% of standard thermal conductivity values for water. The thermal conductivity of alumina nanofluid increased with both increase in temperature and concentration. A maximum thermal conductivity of 0.7351 W m -1 K -1 was recorded for an 8.47% volume concentration of alumina nanoparticles at 46.6 deg. C. The effective thermal conductivity at this concentration and temperature was observed to be 1.1501, which translates to an increase in thermal conductivity by 22% when compared to water at room temperature. Alumina being a good conductor of electricity, alumina nanofluid displays an increasing trend in electrical conductivity as volumetric concentration increases. A microprocessor-based conductivity/TDS meter was used to perform the electrical conductivity experiments. After carefully calibrating the conductivity meter's glass probe with platinum tip, using a standard potassium chloride solution, readings were taken at various
Transport properties of alumina nanofluids.
Wong, Kau-Fui Vincent; Kurma, Tarun
2008-08-27
Recent studies have showed that nanofluids have significantly greater thermal conductivity compared to their base fluids. Large surface area to volume ratio and certain effects of Brownian motion of nanoparticles are believed to be the main factors for the significant increase in the thermal conductivity of nanofluids. In this paper all three transport properties, namely thermal conductivity, electrical conductivity and viscosity, were studied for alumina nanofluid (aluminum oxide nanoparticles in water). Experiments were performed both as a function of volumetric concentration (3-8%) and temperature (2-50 °C). Alumina nanoparticles with a mean diameter of 36 nm were dispersed in water. The effect of particle size was not studied. The transient hot wire method as described by Nagaska and Nagashima for electrically conducting fluids was used to test the thermal conductivity. In this work, an insulated platinum wire of 0.003 inch diameter was used. Initial calibration was performed using de-ionized water and the resulting data was within 2.5% of standard thermal conductivity values for water. The thermal conductivity of alumina nanofluid increased with both increase in temperature and concentration. A maximum thermal conductivity of 0.7351 W m(-1) K(-1) was recorded for an 8.47% volume concentration of alumina nanoparticles at 46.6 °C. The effective thermal conductivity at this concentration and temperature was observed to be 1.1501, which translates to an increase in thermal conductivity by 22% when compared to water at room temperature. Alumina being a good conductor of electricity, alumina nanofluid displays an increasing trend in electrical conductivity as volumetric concentration increases. A microprocessor-based conductivity/TDS meter was used to perform the electrical conductivity experiments. After carefully calibrating the conductivity meter's glass probe with platinum tip, using a standard potassium chloride solution, readings were taken at
Molecular simulation of adsorption and transport diffusion of model fluids in carbon nanotubes
Düren, Tina; Keil, Frerich J.; Seaton, Nigel A.
Grand canonical Monte Carlo (GCMC) and dual-control-volume grand canonical molecular dynamics (DCV-GCMD) simulations were carried out with Lennard-Jones model fluids in carbon nanotubes, with the objective of investigating the effect of varying molecular properties on adsorption and diffusion. The influence of the molecular weight, and the Lennard Jones parameters σ (a measure of the molecule size) and ɛ (a measure of the interaction strength) on adsorption isotherms, fluxes, and transport diffusivities was studied. For these simulations, the properties of component 1 in the mixture were held constant and one of the properties of component 2 was changed systematically. Furthermore, the validity of Graham's law, which relates the fluxes of two counter diffusing species to their molecular weight, was investigated on a molecular level. Graham's law is fulfilled for the whole range of molecular weights and Lennard-Jones parameters σ investigated. However, large deviations were observed for large values of ɛ2. Here, the interaction of the two components in the mixture becomes so strong that component 1 is dragged along by component 2.
Multimodel analysis of anisotropic diffusive tracer-gas transport in a deep arid unsaturated zone
Green, Christopher T.; Walvoord, Michelle Ann; Andraski, Brian J.; Striegl, Robert G.; Stonestrom, David A.
2015-01-01
Gas transport in the unsaturated zone affects contaminant flux and remediation, interpretation of groundwater travel times from atmospheric tracers, and mass budgets of environmentally important gases. Although unsaturated zone transport of gases is commonly treated as dominated by diffusion, the characteristics of transport in deep layered sediments remain uncertain. In this study, we use a multimodel approach to analyze results of a gas-tracer (SF6) test to clarify characteristics of gas transport in deep unsaturated alluvium. Thirty-five separate models with distinct diffusivity structures were calibrated to the tracer-test data and were compared on the basis of Akaike Information Criteria estimates of posterior model probability. Models included analytical and numerical solutions. Analytical models provided estimates of bulk-scale apparent diffusivities at the scale of tens of meters. Numerical models provided information on local-scale diffusivities and feasible lithological features producing the observed tracer breakthrough curves. The combined approaches indicate significant anisotropy of bulk-scale diffusivity, likely associated with high-diffusivity layers. Both approaches indicated that diffusivities in some intervals were greater than expected from standard models relating porosity to diffusivity. High apparent diffusivities and anisotropic diffusivity structures were consistent with previous observations at the study site of rapid lateral transport and limited vertical spreading of gas-phase contaminants. Additional processes such as advective oscillations may be involved. These results indicate that gases in deep, layered unsaturated zone sediments can spread laterally more quickly, and produce higher peak concentrations, than predicted by homogeneous, isotropic diffusion models.
A comparative study of proton transport properties of zirconium (IV ...
Indian Academy of Sciences (India)
Keywords. Proton conductors; proton transport properties; solid electrolytes; ionic conductors; proton conduction in zirconium (IV) phosphonates; proton transport properties in Zr(IV) amino phosphonates.
Theoretical studies of mutual diffusivities and surface properties in ...
Indian Academy of Sciences (India)
properties, thus underlining the importance of thermodynamic studies for liquid binary alloys. In this study, the transport and surface properties of Cd–Ga liquid alloys are determined from energetics and derivatives from experimental thermodynamic data. Cd–Ga alloys have been studied by many authors [14–16]. The alloy ...
Gas transport in aluminosilicate nanotubes by diffusion NMR
Dvoyashkin, Muslim; Wood, Ryan; Bowers, Clifford R.; Yucelen, Ipek; Nair, Sankar; Katihar, Aakanksha; Vasenkov, Sergey
2015-01-01
Diffusion of tetrafluoromethane in aluminosilicate nanotubes was studied by means of 13C pulsed field gradient (PFG) NMR at 297 K. The measured data allow the estimation of the diffusivity of tetrafluoromethane inside the nanotubes as well as the diffusivity for these molecules undergoing fast exchange between many nanotubes. The results support the assumption about the one-dimensional nature of the tetrafluoromethane diffusion inside nanotubes.
Cooperative learning of neutron diffusion and transport theories
International Nuclear Information System (INIS)
Robinson, Michael A.
1999-01-01
A cooperative group instructional strategy is being used to teach a unit on neutron transport and diffusion theory in a first-year-graduate level, Reactor Theory course that was formerly presented in the traditional lecture/discussion style. Students are divided into groups of two or three for the duration of the unit. Class meetings are divided into traditional lecture/discussion segments punctuated by cooperative group exercises. The group exercises were designed to require the students to elaborate, summarize, or practice the material presented in the lecture/discussion segments. Both positive interdependence and individual accountability are fostered by adjusting individual grades on the unit exam by a factor dependent upon group achievement. Group collaboration was also encouraged on homework assignments by assigning each group a single grade on each assignment. The results of the unit exam have been above average in the two classes in which the cooperative group method was employed. In particular, the problem solving ability of the students has shown particular improvement. Further,the students felt that the cooperative group format was both more educationally effective and more enjoyable than the lecture/discussion format
International Nuclear Information System (INIS)
Zhong, Xinxin; Zhao, Yi; Cao, Jianshu
2014-01-01
The time-dependent wavepacket diffusion method for carrier quantum dynamics (Zhong and Zhao 2013 J. Chem. Phys. 138 014111), a truncated version of the stochastic Schrödinger equation/wavefunction approach that approximately satisfies the detailed balance principle and scales well with the size of the system, is applied to investigate the carrier transport in one-dimensional systems including both the static and dynamic disorders on site energies. The predicted diffusion coefficients with respect to temperature successfully bridge from band-like to hopping-type transport. As demonstrated in paper I (Moix et al 2013 New J. Phys. 15 085010), the static disorder tends to localize the carrier, whereas the dynamic disorder induces carrier dynamics. For the weak dynamic disorder, the diffusion coefficients are temperature-independent (band-like property) at low temperatures, which is consistent with the prediction from the Redfield equation, and a linear dependence of the coefficient on temperature (hopping-type property) only appears at high temperatures. In the intermediate regime of dynamic disorder, the transition from band-like to hopping-type transport can be easily observed at relatively low temperatures as the static disorder increases. When the dynamic disorder becomes strong, the carrier motion can follow the hopping-type mechanism even without static disorder. Furthermore, it is found that the memory time of dynamic disorder is an important factor in controlling the transition from the band-like to hopping-type motions. (paper)
Transport Properties of Nanostructured Graphene
DEFF Research Database (Denmark)
Jauho, Antti-Pekka
2017-01-01
Despite of its many wonderful properties, pristine graphene has one major drawback: it does not have a band gap, which complicates its applications in electronic devices. Many routes have been suggested to overcome this difficulty, such as cutting graphene into nanoribbons, using chemical methods...... device operation. In this talk I elaborate these ideas and review the state-of-the-art both from the theoretical and the experimental points of view. I also introduce two new ideas: (1) triangular antidots, and (2) nanobubbles formed in graphene. Both of these nanostructuring methods are predicted...
Effective Potential Energies and Transport Properties for Nitrogen and Oxygen
Stallcop, James R.; Partridge, Harry; Levin, Eugene; Kwak, Dochan (Technical Monitor)
2001-01-01
The results of recent theoretical studies for N--N2, O--O2, N2--N2 interactions are applied to the transport properties of nitrogen and oxygen gases. The theoretical results are used to select suitable oxygen interaction energies from previous work for determining the diffusion and viscosity coefficients at high temperatures. A universal formulation is applied to determine the collision integrals for O2--O2 interactions at high temperatures and to calculate certain ratios for determining higher-order collision integrals.
Molecular Dynamics Simulation Study of Transport Properties of Diatomic Gases
International Nuclear Information System (INIS)
Lee, Song Hi; Kim, Ja Hun
2014-01-01
In this paper, we report thermodynamic and transport properties (diffusion coefficient, viscosity, and thermal conductivity) of diatomic gases (H 2 , N 2 , O 2 , and Cl 2 ) at 273.15 K and 1.00 atm by performing molecular dynamics simulations using Lennard-Jones intermolecular potential and modified Green-Kubo formulas. The results of self-diffusion coefficients of diatomic gases obtained from velocity auto-correlation functions by Green-Kubo relation are in good agreement with those obtained from mean square displacements by Einstein relation. While the results for viscosities of diatomic gases obtained from stress auto-correlation functions underestimate the experimental results, those for thermal conductivities obtained from heat flux autocorrelation functions overestimate the experimental data except H 2
DEFF Research Database (Denmark)
Shapiro, Alexander
2004-01-01
The theory of transport properties in multicomponent gas and liquid mixtures, which was previously developed for diffusion coefficients, is extended onto thermodiffusion coefficients and heat conductivities. The derivation of the expressions for transport properties is based on the general statis...... of the heat conductivity coefficient for ideal gas. (C) 2003 Elsevier B.V. All rights reserved.......The theory of transport properties in multicomponent gas and liquid mixtures, which was previously developed for diffusion coefficients, is extended onto thermodiffusion coefficients and heat conductivities. The derivation of the expressions for transport properties is based on the general...... statistical theory of fluctuations around an equilibrium state. The Onsager matrix of phenomenological coefficients is expressed in terms of the penetration lengths, including the newly introduced penetration length for the energy transfer. As an example, this penetration length is found from the known value...
Computing Thermodynamic And Transport Properties Of Air
Thompson, Richard A.; Gupta, Roop N.; Lee, Kam-Pui
1994-01-01
EQAIRS computer program is set of FORTRAN 77 routines for computing thermodynamic and transport properties of equilibrium air for temperatures from 100 to 30,000 K. Computes properties from 11-species, curve-fit mathematical model. Successfully implemented on DEC VAX-series computer running VMS, Sun4-series computer running SunOS, and IBM PC-compatible computer running MS-DOS.
Sorbate Transport in Carbon Molecular Sieve Membranes and FAU/EMT Intergrowth by Diffusion NMR
Directory of Open Access Journals (Sweden)
John J. Low
2012-02-01
Full Text Available In this paper we present and discuss selected results of our recent studies of sorbate self-diffusion in microporous materials. The main focus is given to transport properties of carbon molecular sieve (CMS membranes as well as of the intergrowth of FAU-type and EMT-type zeolites. CMS membranes show promise for applications in separations of mixtures of small gas molecules, while FAU/EMT intergrowth can be used as an active and selective cracking catalyst. For both types of applications diffusion of guest molecules in the micropore networks of these materials is expected to play an important role. Diffusion studies were performed by a pulsed field gradient (PFG NMR technique that combines advantages of high field (17.6 T NMR and high magnetic field gradients (up to 30 T/m. This technique has been recently introduced at the University of Florida in collaboration with the National Magnet Lab. In addition to a more conventional proton PFG NMR, also carbon-13 PFG NMR was used.
Transport properties of self-consolidating concrete
Energy Technology Data Exchange (ETDEWEB)
Sonebi, M.; Nanukuttan, S. [Queens University Belfast, Belfast (United Kingdom). School of Planning Architecture & Civil Engineering
2009-03-15
This study reports the findings from an investigation carried out to study the effect of the mixture variations on the durability of medium- and high-strength self-consolidating concrete (SCC). The mixture variations studied include the type of mineral admixtures, such as limestone powder (LSP) and pulverized fuel ash (PFA), and viscosity-modifying admixtures (VMA) for both medium- and high-strength SCC. Air permeability, water permeability, capillary absorption, and chloride diffusivity were used to assess the durability of SCC mixtures in comparison with normal, vibrated concretes. The results showed that SCC mixtures, for medium- and high-strength grades using PFA followed by LSP give lower permeability, properties compared with normal concretes. SCC made with VMA had a higher sorptivity, air permeability, and water permeability compared with other SCC mixtures, which can be attributed to higher water-cement ratio (w/c) and lack of pore filling effect. An in-place migration coefficient was obtained using the in-place ion migration test. This was used to compare the potential diffusivity of different concretes. The results indicated that SCC, for both grades of strength, made with PFA showed much lower diffusivity values in comparison with other mixtures, whereas the SCC mixtures with VMA showed higher diffusivity.
Vishnyakov, Aleksey; Mao, Runfang; Lee, Ming-Tsung; Neimark, Alexander V.
2018-01-01
membrane self-assembly and transport. The hydration dependence of the proton diffusivity reproduces semi-qualitatively the trend of the diverse experimental data, showing a sharp decrease around the percolation threshold. Overall, the proposed model opens up an opportunity to study self-assembly and water and proton transport in polyelectrolytes using computationally efficient DPD simulations, and, with further refinement, it may become a practical tool for theory informed design and optimization of perm-selective and ion-conducting membranes with improved properties.
Energy Technology Data Exchange (ETDEWEB)
Samba, G
2001-07-01
It is highly desirable to obtain a method giving accurate results for the photon transport equation in optically thin as well as thick regions without requiring prohibitive meshes. Standard Monte-Carlo methods require a mesh size of about the mean free path and time steps of about the time of collisions so we are obliged to combine these methods in transparent regions with the resolution of the diffusion equation in opaque regions. The main problem is to define the border between transparent or opaque media since it depends on time and on the photon frequency. A scheme that satisfactorily represents the solution of the transport equation gives also a correct result for the diffusion equation in regions where this approximation is valid provided that the size of the meshes is of the order of magnitude of the free mean path. This property is not always true with a coarser mesh and in such cases the scheme is said to be not diffusion limit. This report studies a class of discontinuous finite element schemes that are diffusion limit.
Volumetric vs Mass Velocity in Analyzing Convective-Diffusive Transport Processes in Liquids
Brenner, Howard
2000-11-01
Because mass rather than volume is preserved in fluid-mechanical problems involving density changes, a natural predilection exists for quantifying convective-diffusive transport phenomena in terms of a velocity field based upon mass, rather than volume. Indeed, in the classic BSL "Transport Phenomena" textbook, but a single reference exists even to the very concept of a volume velocity, and even then it is relegated to a homework assignment. However, especially when dealing with transport in fluids in which the mass density of the conserved property being transported (e.g., chemical species, internal energy, etc.) is independent of the prevailing pressure, as is largely true in the case of liquids, overwhelming advantages exist is preferring the volume velocity over the more ubiquitous and classical mass velocity. In a generalization of ideas pioneered by D. D. Joseph and co-workers, we outline the reasons for this volumetric velocity preference in a broad general context by identifying a large class of physical problems whose solutions are rendered more accessible by exploiting this unconventional velocity choice.
Thermodynamic and transport properties of fluids
Fessler, T. E.
1980-01-01
Computer program subroutine FLUID calculates thermodynamic and transport properties of pure fluids in liquid, gas, or two-phase (liquid/gas) conditions. Program determines thermodynamic state from assigned values for temperature and density, pressure and density, temperature and pressure, pressure and entropy, or pressure and enthalpy.
Water transport in gas diffusion media for PEM fuel cells. Experimental and numerical investigation
Energy Technology Data Exchange (ETDEWEB)
Roth, Joerg
2010-08-20
micro porous layered gas diffusion media arrangements were tested. The dynamic aspects of fuel cell operation are addressed by 2D investigation. The achieved spatial resolutions are 625 {mu}m by 313 {mu}m by 20 {mu}m voxel sizes at a temporal resolution of 2 hrs in 3D, while the spatial 2D resolution is 313 {mu}m by 20 {mu}m at a temporal resolution of 1 min. It is found that the state-of-the-art NMR experiment interferes strongly with fuel cell operation. The operating conditions are limited to near room temperatures ({<=} 50 C), low current densities ({approx} 0.1 A/cm{sup 2}) and electrically relatively low conductive gas diffusion media (SGL 21AA). Under such conditions, the findings of the 3D visualisation experiment reveals a high water saturation in the cathode diffusion medium close to the interface with the membrane and at the interfaces with the rib. The saturation stays low in the centre of the diffusion medium at the cathode side. Where the cathode diffusion medium faces a channel, the water saturation is high only at the membrane interface. This result, as well as the finding of the dynamic 2D visualisation indicating that the water transport is temporally discontinuous, are in agreement with the major finding of the ex-situ permeation experiment. It is found in the permeation experiment that the conditions of the interfaces of a thin porous material like the gas diffusion medium are more dominant on the liquid water transport than the bulk properties, especially if a dry low-pressure boundary exists. This is also indicated by the free surface modelling. The work suggests that the classical macroscopic water transport model, based on Darcy's law, is not able to describe water transport in fuel cell gas diffusion media satisfyingly for dry boundary conditions, or in cases where transient phenomena become important. The numerical free surface modelling has the potential to be a useful tool to describe water transport in thin, hydrophobic, partially
Actinide transport in Topopah Spring Tuff: Pore size, particle size, and diffusion
International Nuclear Information System (INIS)
Buchholtz ten Brink, M.; Phinney, D.L.; Smith, D.K.
1991-04-01
Diffusive transport rates for aqueous species in a porous medium are a function of sorption, molecular diffusion, and sample tortuosity. With heterogeneous natural samples, an understanding of the effect of multiple transport paths and sorption mechanisms is particularly important since a small amount of radioisotope traveling via a faster-than-anticipated transport path may invalidate the predictions of transport codes which assume average behavior. Static-diffusion experiments using aqueous 238 U tracer in tuff indicated that U transport was faster in regions of greater porosity and that apparent diffusion coefficients depended on the scale (m or μm) over which concentration gradients were measured in Topopah Spring Tuff. If a significant fraction of actinides in high-level waste are released to the environment in forms that do not sorb to the matrix, they may be similarly transported along fast paths in porous regions of the tuff. To test this, aqueous diffusion rates in tuff were measured for 238 U and 239 Pu leached from doped glass. Measured transport rates and patterns were consistent in both systems with a dual-porosity transported moeld. In addition, filtration or channelling of actinides associated with colloidal particles may significantly affect the radionuclide transport rate in Topopah Spring tuff. 9 refs., 7 figs
Transport Properties of operational gas mixtures used at LHC
Assran, Yasser
2011-01-01
This report summarizes some useful data on the transport characteristics of gas mixtures which are required for detection of charged particles in gas detectors. We try to replace Freon used for RPC detector in the CMS experiment with another gas while maintaining the good properties of the Freon gas mixture unchanged. We try to switch to freonless gas mixture because Freon is not a green gas, it is very expensive and its availability is decreasing. Noble gases like Ar, He, Ne and Xe (with some quenchers like carbon dioxide, methane, ethane and isobutene) are investigated. Transport parameters like drift velocity, diffusion, Townsend coefficient, attachment coefficient and Lorentz angle are computed using Garfield software for different gas mixtures and compared with experimental data.
Non-kinematic Flux-transport Dynamos Including the Effects of Diffusivity Quenching
Energy Technology Data Exchange (ETDEWEB)
Ichimura, Chiaki; Yokoyama, Takaaki [Department of Earth and Planetary Science, The University of Tokyo, Hongo, Bunkyo-ku, Tokyo 113-0033 (Japan)
2017-04-10
Turbulent magnetic diffusivity is quenched when strong magnetic fields suppress turbulent motion in a phenomenon known as diffusivity quenching. Diffusivity quenching can provide a mechanism for amplifying magnetic field and influencing global velocity fields through Lorentz force feedback. To investigate this effect, we conducted mean field flux-transport dynamo simulations that included the effects of diffusivity quenching in a non-kinematic regime. We found that toroidal magnetic field strength is amplified by up to approximately 1.5 times in the convection zone as a result of diffusivity quenching. This amplification is much weaker than that in kinematic cases as a result of Lorentz force feedback on the system’s differential rotation. While amplified toroidal fields lead to the suppression of equatorward meridional flow locally near the base of the convection zone, large-scale equatorward transport of magnetic flux via meridional flow, which is the essential process of the flux-transport dynamo, is sustainable in our calculations.
Diffusion equation and spin drag in spin-polarized transport
DEFF Research Database (Denmark)
Flensberg, Karsten; Jensen, Thomas Stibius; Mortensen, Asger
2001-01-01
We study the role of electron-electron interactions for spin-polarized transport using the Boltzmann equation, and derive a set of coupled transport equations. For spin-polarized transport the electron-electron interactions are important, because they tend to equilibrate the momentum of the two-s...
Transport-diffusion comparisons for small core LMFBR disruptive accidents
International Nuclear Information System (INIS)
Tomlinson, E.T.
1977-11-01
A number of numerical experiments were performed to assess the validity of diffusion theory for calculating the reactivity state of various small core LMFBR disrupted geometries. The disrupted configurations correspond, in general, to various configurations predicted by SAS3A for transient undercooling (TUC) and transient overpower (TOP) accidents for homogeneous cores and to the ZPPR-7 configurations for heterogeneous core. In all TUC cases diffusion theory was shown to be inadequate for the calculation of reactivity changes during core disassembly
Urban Effects on Transport and Diffusion of Smokes and Toxic Agents
National Research Council Canada - National Science Library
Garvey, D. M; Klipp, C. L; Chang, S. S; Huynh, G. D; Williamson, C. C
2004-01-01
.... The Joint Urban 2003 (JUT) project, a cooperative undertaking to study turbulent transport and diffusion in the atmospheric boundary layer conducted in Oklahoma City in the summer of 2003, afforded the Army Research Laboratory (ARL...
International Nuclear Information System (INIS)
Paratte, J.M.; Grimm, P.
1998-01-01
1 - Description of program or function: Neutron transport, calculation of multiplication factor and neutron fluxes in 2-D configurations: cell calculations, 2-D diffusion and transport, and burnup. 2 - Method of solution: Resonance treatment: pointwise calculation of flux in 2 zones in the resonance range, and interpolation in tables out of this range. Cell calculation: integral transport method. 2-D x-y: diffusion or transport (quadruple P1). Burnup: coupling of nuclides through matrices, development of nuclide densities as polynomials of the time. 3 - Restrictions on the complexity of the problem: Cells: cylindrical or slabs. 2-D: only x-y meshes, with homogenised cells
A symmetrized quasi-diffusion method for solving multidimensional transport problems
International Nuclear Information System (INIS)
Miften, M.M.; Larsen, E.W.
1992-01-01
In this paper, the authors propose a 'symmetrized' QD (SQD) method in which the non-self-adjoint QD diffusion problem is replaced by two self-adjoint diffusion problems. These problems are more easily discretized and more efficiently solved than in the standard QD method. They also give SQD calculational results for transport problems in x-y geometry
Transport properties of inertial confinement fusion plasmas
Energy Technology Data Exchange (ETDEWEB)
Issanova, M.K.; Kodanova, S.K.; Ramazanov, T.S. [IETP, Al-Farabi Kazakh National University, Almaty (Kazakhstan); Hoffmann, D.H.H. [Institut fuer Kernphysik, Technische Universitaet Darmstadt (Germany)
2016-06-15
In this paper the transport properties of non-isothermal dense deuterium-tritium plasmas were studied. Based on the effective interaction potentials between particles, the Coulomb logarithm for a two-temperature nonisothermal dense plasma was obtained. These potentials take into consideration long-range multi-particle screening effects and short-range quantum-mechanical effects in two-temperature plasmas. Transport processes in such plasmas were studied using the Coulomb logarithm. The obtained results were compared with the theoretical works of other authors and with the results of molecular dynamics simulations. (copyright 2016 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)
Universal properties of relaxation and diffusion in condensed matter
International Nuclear Information System (INIS)
Ngai K L
2017-01-01
By and large the research communities today are not fully aware of the remarkable universality in the dynamic properties of many-body relaxation/diffusion processes manifested in experiments and simulations on condensed matter with diverse chemical compositions and physical structures. I shall demonstrate the universality first from the dynamic processes in glass-forming systems. This is reinforced by strikingly similar properties of different processes in contrasting interacting systems all having nothing to do with glass transition. The examples given here include glass-forming systems of diverse chemical compositions and physical structures, conductivity relaxation of ionic conductors (liquid, glassy, and crystalline), translation and orientation ordered phase of rigid molecule, and polymer chain dynamics. Universality is also found in the change of dynamics when dimension is reduced to nanometer size in widely different systems. The remarkable universality indicates that many-body relaxation/diffusion is governed by fundamental physics to be unveiled. One candidate is classical chaos on which the coupling model is based, Universal properties predicted by this model are in accord with diverse experiments and simulations. (paper)
Hu, Jiuning; Chen, Yong P.
2013-06-01
We show that in a finite one-dimensional (1D) system with diffusive thermal transport described by the Fourier's law, negative differential thermal conductance (NDTC) cannot occur when the temperature at one end is fixed and there are no abrupt junctions. We demonstrate that NDTC in this case requires the presence of junction(s) with temperature-dependent thermal contact resistance (TCR). We derive a necessary and sufficient condition for the existence of NDTC in terms of the properties of the TCR for systems with a single junction. We show that under certain circumstances we even could have infinite (negative or positive) differential thermal conductance in the presence of the TCR. Our predictions provide theoretical basis for constructing NDTC-based devices, such as thermal amplifiers, oscillators, and logic devices.
Electrical and magneto transport properties of
Indian Academy of Sciences (India)
Electrical and magneto transport properties of. La0.8−xCaxSr0.1Ag0.1MnO3 (x = 0.1,0.2,0.3). P SUBHASHINI1,∗, B MUNIRATHINAM2, M KRISHNAIAH1, R VENKATESH3,. D VENKATESWARLU3 and V GANESAN3. 1Department of Physics, Sri Venkateswara University, Tirupati, India. 2NDT/SPP, SDSC SHAR, Sriharikota ...
Ionic diffusion in quartz studied by transport measurements, SIMS and atomistic simulations
International Nuclear Information System (INIS)
Sartbaeva, Asel; Wells, Stephen A; Redfern, Simon A T; Hinton, Richard W; Reed, Stephen J B
2005-01-01
Ionic diffusion in the quartz-β-eucryptite system is studied by DC transport measurements, SIMS and atomistic simulations. Transport data show a large transient increase in ionic current at the α-β phase transition of quartz (the Hedvall effect). The SIMS data indicate two diffusion processes, one involving rapid Li + motion and the other involving penetration of Al and Li atoms into quartz at the phase transition. Atomistic simulations explain why the fine microstructure of twin domain walls in quartz near the transition does not hinder Li + diffusion
Application of diffusion theory to neutral atom transport in fusion plasmas
International Nuclear Information System (INIS)
Hasan, M.Z.; Conn, R.W.; Pomraning, G.C.
1987-01-01
It is found that the energy dependent diffusion theory provides excellent accuracy in the modelling of transport of neutral atoms in fusion plasmas. Two reasons in particular explain the good accuracy. First, while the plasma is optically thick for low energy neutrals, it is optically thin for high energy neutrals and the diffusion theory with Marshak boundary conditions gives accurate results for an optically thin medium, even for small values of c, the ratio of the scattering cross-section to the total cross-section. Second, the effective value of c at low energy is very close to 1 because of the downscattering via collisions of high energy neutrals. The first reason is proven computationally and theoretically by solving the transport equation in a power series in c and solving the diffusion equation with 'general' Marshak boundary conditions. The second reason is established numerically by comparing the results from a one-dimensional, general geometry, multigroup diffusion theory code, written for this purpose, with the results obtained using the transport code ANISN. Earlier studies comparing one-speed diffusion and transport theory indicated that the diffusion theory would be inaccurate. A detailed analysis shows that this conclusion is limited to a very specific case. Surprisingly, for a very wide range of conditions and when energy dependence is included, the diffusion theory is highly accurate. (author)
Diapycnal Transport and Pattern Formation in Double-Diffusive Convection
2015-12-01
in profile temperature and salinity and variability in freshwater input. Gordon (1981) speculated that either anomalously low precipitation or...5 B. ANALYSIS OF A ONE-DIMENSIONAL VERTICAL ADVECTIVE-DIFFUSIVE BALANCE OF TEMPERATURE AND SALINITY ... salinity , so the parcel loses heat faster than it loses salt. Once the parcel’s temperature has equilibrated to its surroundings, it is denser due to
Next generation iterative transport-diffusion methodology (ITDM), for LWR core analysis
Colameco, David V.
The work in this dissertation shows that the neutronic modeling of a Pressurized Water Reactor (PWR) could be greatly improved through the use of an iterative transport-diffusion method (one-step procedure) compared to the current once through transport to diffusion methodology (two-step procedure). The current methodology is efficient; however the infinite environment approximation of the transport lattice calculation introduces errors in the diffusion core calculation due to the lack of the effect of the core environment. This iterative transportdiffusion method replaces the infinite environment with a simulated 3D environment of the diffusion calculation. This dissertation further develops previous work of ITDM in 2D, into a 3D simulated environment with contributions being made in axial leakage treatment. Burnup steps are simulated over a cycle, and in the future simple thermal modeling can be added, for full core fuel cycle analysis. (Abstract shortened by UMI.).
Quantum Transmission Conditions for Diffusive Transport in Graphene with Steep Potentials
Barletti, Luigi; Negulescu, Claudia
2018-05-01
We present a formal derivation of a drift-diffusion model for stationary electron transport in graphene, in presence of sharp potential profiles, such as barriers and steps. Assuming the electric potential to have steep variations within a strip of vanishing width on a macroscopic scale, such strip is viewed as a quantum interface that couples the classical regions at its left and right sides. In the two classical regions, where the potential is assumed to be smooth, electron and hole transport is described in terms of semiclassical kinetic equations. The diffusive limit of the kinetic model is derived by means of a Hilbert expansion and a boundary layer analysis, and consists of drift-diffusion equations in the classical regions, coupled by quantum diffusive transmission conditions through the interface. The boundary layer analysis leads to the discussion of a four-fold Milne (half-space, half-range) transport problem.
International Nuclear Information System (INIS)
Bajja, Zineb
2016-01-01
Thanks to its high mechanical strength and its potential containment capacity conferred by a compact microstructure, concrete is considered as the most suitable material to compose the engineered barrier of some radioactive waste storage structure. Knowledge of diffusion properties and microstructure of these cementitious materials is then essential to study their long-term durability. In a more specific context of low and intermediate waste management, the use of formulations containing silica fume (SF) appears of great importance. The experimental approach consists in selecting many formulations of pastes and mortars to test by the HTO through-out diffusion test. Their initial compositions (water to binder ratio, SF content, sand content and particle size) were varied in order to browse different microstructures and diffusion properties, and to see the influence of each parameter (water, SF, content and grain size of sand) on the evolution of diffusivity within these materials. The microstructure was investigated to interpret the obtained values of diffusion coefficients. Different complementary techniques have been used to characterize the porous structure (water and mercury intrusion porosimetry, nitrogen adsorption), to verify SF reactivity (TGA, SEM associated to EDS) or to determine the profile porosity at ITZ (SEM combined with image analysis).The relationship between microstructure and diffusion coefficients (DeHTO) was then discussed. The ultimate goal was to find a link between microstructure properties and transport parameters to estimate from a simple characterization, the DeHTO of concrete, difficult to get from HTO diffusion cells test. Other attempts have also been made to try to assess the concrete diffusion coefficient, such as the multi-scale modeling approach (the scale of hydrates 3D model), or the diffusion of other elements ( like oxygen or nitrogen). This study shows that silica fume agglomerates (slurry) observed in cement paste and mortar
Froning, Dieter; Yu, Junliang; Gaiselmann, Gerd; Reimer, Uwe; Manke, Ingo; Schmidt, Volker; Lehnert, Werner
2016-06-01
Gas transport in non-woven gas diffusion layers of a high-temperature polymer electrolyte fuel cell was calculated with the Lattice Boltzmann method. The underlying micro structure was taken from two sources. A real micro structure was analyzed in the synchrotron under the impact of a compression mask mimicking the channel/rib structure of a flow field. Furthermore a stochastic geometry model based on synchrotron X-ray tomography studies was applied. The effect of compression is included in the stochastic model. Gas transport in these micro structures was simulated and the impact of compression was analyzed. Fiber bundles overlaying the micro structure were identified which affect the homogeneity of the gas flow. There are significant deviations between the impact of compression on effective material properties for this type of gas diffusion layers and the Kozeny-Carman equation.
Diffusive transport of radon in a homogeneous column of dry sand
van der Spoel, W.H.; van der Graaf, E.R.; de Meijer, R.J.
To validate a model for radon transport in soil, measurements of diffusive radon transport under well-defined and controlled conditions have been made in a homogeneous column of dry sand with an air-filled volume on top. This volume simulates a crawl space. The measurements concern time-dependent
Persistent wind-induced enhancement of diffusive CO2 transport in a mountain forest snowpack
D. R. Bowling; W. J. Massman
2011-01-01
Diffusion dominates the transport of trace gases between soil and the atmosphere. Pressure gradients induced by atmospheric flow and wind interacting with topographical features cause a small but persistent bulk flow of air within soil or snow. This forcing, called pressure pumping or wind pumping, leads to a poorly quantified enhancement of gas transport beyond the...
DANTSYS: A diffusion accelerated neutral particle transport code system
Energy Technology Data Exchange (ETDEWEB)
Alcouffe, R.E.; Baker, R.S.; Brinkley, F.W.; Marr, D.R.; O`Dell, R.D.; Walters, W.F.
1995-06-01
The DANTSYS code package includes the following transport codes: ONEDANT, TWODANT, TWODANT/GQ, TWOHEX, and THREEDANT. The DANTSYS code package is a modular computer program package designed to solve the time-independent, multigroup discrete ordinates form of the boltzmann transport equation in several different geometries. The modular construction of the package separates the input processing, the transport equation solving, and the post processing (or edit) functions into distinct code modules: the Input Module, one or more Solver Modules, and the Edit Module, respectively. The Input and Edit Modules are very general in nature and are common to all the Solver Modules. The ONEDANT Solver Module contains a one-dimensional (slab, cylinder, and sphere), time-independent transport equation solver using the standard diamond-differencing method for space/angle discretization. Also included in the package are solver Modules named TWODANT, TWODANT/GQ, THREEDANT, and TWOHEX. The TWODANT Solver Module solves the time-independent two-dimensional transport equation using the diamond-differencing method for space/angle discretization. The authors have also introduced an adaptive weighted diamond differencing (AWDD) method for the spatial and angular discretization into TWODANT as an option. The TWOHEX Solver Module solves the time-independent two-dimensional transport equation on an equilateral triangle spatial mesh. The THREEDANT Solver Module solves the time independent, three-dimensional transport equation for XYZ and RZ{Theta} symmetries using both diamond differencing with set-to-zero fixup and the AWDD method. The TWODANT/GQ Solver Module solves the 2-D transport equation in XY and RZ symmetries using a spatial mesh of arbitrary quadrilaterals. The spatial differencing method is based upon the diamond differencing method with set-to-zero fixup with changes to accommodate the generalized spatial meshing.
DANTSYS: A diffusion accelerated neutral particle transport code system
International Nuclear Information System (INIS)
Alcouffe, R.E.; Baker, R.S.; Brinkley, F.W.; Marr, D.R.; O'Dell, R.D.; Walters, W.F.
1995-06-01
The DANTSYS code package includes the following transport codes: ONEDANT, TWODANT, TWODANT/GQ, TWOHEX, and THREEDANT. The DANTSYS code package is a modular computer program package designed to solve the time-independent, multigroup discrete ordinates form of the boltzmann transport equation in several different geometries. The modular construction of the package separates the input processing, the transport equation solving, and the post processing (or edit) functions into distinct code modules: the Input Module, one or more Solver Modules, and the Edit Module, respectively. The Input and Edit Modules are very general in nature and are common to all the Solver Modules. The ONEDANT Solver Module contains a one-dimensional (slab, cylinder, and sphere), time-independent transport equation solver using the standard diamond-differencing method for space/angle discretization. Also included in the package are solver Modules named TWODANT, TWODANT/GQ, THREEDANT, and TWOHEX. The TWODANT Solver Module solves the time-independent two-dimensional transport equation using the diamond-differencing method for space/angle discretization. The authors have also introduced an adaptive weighted diamond differencing (AWDD) method for the spatial and angular discretization into TWODANT as an option. The TWOHEX Solver Module solves the time-independent two-dimensional transport equation on an equilateral triangle spatial mesh. The THREEDANT Solver Module solves the time independent, three-dimensional transport equation for XYZ and RZΘ symmetries using both diamond differencing with set-to-zero fixup and the AWDD method. The TWODANT/GQ Solver Module solves the 2-D transport equation in XY and RZ symmetries using a spatial mesh of arbitrary quadrilaterals. The spatial differencing method is based upon the diamond differencing method with set-to-zero fixup with changes to accommodate the generalized spatial meshing
Thermal transport properties of CaO-stabilized zirconia with varying amounts of stabilization
International Nuclear Information System (INIS)
Mirkovich, V.V.; Wheat, T.A.
1985-01-01
The thermal diffusivity of zirconia samples stabilized with 5.0, 7.6, 10.0, 15.0, 20.0 and 22.2 mol% CaO, and of a commercially available CaO-stabilized zirconia, was measured as a function of temperature. The thermal conductivity of samples with 7.5, 10.0, 15.0, and 20.0 mol% CaO was also measured as a function of temperature. The results have shown that the thermal transport properties for all compositions decrease with increasing temperature between 50 and 800 0 C. At lower temperatures (100-150 0 C), the transport properties depend principally on the CaO content of the specimen. Both thermal diffusivity and thermal conductivity show a minimum at 15.0 mol% CaO content. The grain size of the specimens appears to have no effect on these transport properties. (author)
Thermodynamic and transport properties of gaseous tetrafluoromethane in chemical equilibrium
Hunt, J. L.; Boney, L. R.
1973-01-01
Equations and in computer code are presented for the thermodynamic and transport properties of gaseous, undissociated tetrafluoromethane (CF4) in chemical equilibrium. The computer code calculates the thermodynamic and transport properties of CF4 when given any two of five thermodynamic variables (entropy, temperature, volume, pressure, and enthalpy). Equilibrium thermodynamic and transport property data are tabulated and pressure-enthalpy diagrams are presented.
Electronic and transport properties of kinked graphene
Directory of Open Access Journals (Sweden)
Jesper Toft Rasmussen
2013-02-01
Full Text Available Local curvature, or bending, of a graphene sheet is known to increase the chemical reactivity presenting an opportunity for templated chemical functionalisation. Using first-principles calculations based on density functional theory (DFT, we investigate the reaction barrier reduction for the adsorption of atomic hydrogen at linear bends in graphene. We find a significant barrier lowering (≈15% for realistic radii of curvature (≈20 Å and that adsorption along the linear bend leads to a stable linear kink. We compute the electronic transport properties of individual and multiple kink lines, and demonstrate how these act as efficient barriers for electron transport. In particular, two parallel kink lines form a graphene pseudo-nanoribbon structure with a semimetallic/semiconducting electronic structure closely related to the corresponding isolated ribbons; the ribbon band gap translates into a transport gap for electronic transport across the kink lines. We finally consider pseudo-ribbon-based heterostructures and propose that such structures present a novel approach for band gap engineering in nanostructured graphene.
Telfeyan, Katherine; Ware, S. Doug; Reimus, Paul W.; Birdsell, Kay H.
2018-02-01
Diffusion cell and diffusion wafer experiments were conducted to compare methods for estimating effective matrix diffusion coefficients in rock core samples from Pahute Mesa at the Nevada Nuclear Security Site (NNSS). A diffusion wafer method, in which a solute diffuses out of a rock matrix that is pre-saturated with water containing the solute, is presented as a simpler alternative to the traditional through-diffusion (diffusion cell) method. Both methods yielded estimates of effective matrix diffusion coefficients that were within the range of values previously reported for NNSS volcanic rocks. The difference between the estimates of the two methods ranged from 14 to 30%, and there was no systematic high or low bias of one method relative to the other. From a transport modeling perspective, these differences are relatively minor when one considers that other variables (e.g., fracture apertures, fracture spacings) influence matrix diffusion to a greater degree and tend to have greater uncertainty than effective matrix diffusion coefficients. For the same relative random errors in concentration measurements, the diffusion cell method yields effective matrix diffusion coefficient estimates that have less uncertainty than the wafer method. However, the wafer method is easier and less costly to implement and yields estimates more quickly, thus allowing a greater number of samples to be analyzed for the same cost and time. Given the relatively good agreement between the methods, and the lack of any apparent bias between the methods, the diffusion wafer method appears to offer advantages over the diffusion cell method if better statistical representation of a given set of rock samples is desired.
Telfeyan, Katherine; Ware, S Doug; Reimus, Paul W; Birdsell, Kay H
2018-02-01
Diffusion cell and diffusion wafer experiments were conducted to compare methods for estimating effective matrix diffusion coefficients in rock core samples from Pahute Mesa at the Nevada Nuclear Security Site (NNSS). A diffusion wafer method, in which a solute diffuses out of a rock matrix that is pre-saturated with water containing the solute, is presented as a simpler alternative to the traditional through-diffusion (diffusion cell) method. Both methods yielded estimates of effective matrix diffusion coefficients that were within the range of values previously reported for NNSS volcanic rocks. The difference between the estimates of the two methods ranged from 14 to 30%, and there was no systematic high or low bias of one method relative to the other. From a transport modeling perspective, these differences are relatively minor when one considers that other variables (e.g., fracture apertures, fracture spacings) influence matrix diffusion to a greater degree and tend to have greater uncertainty than effective matrix diffusion coefficients. For the same relative random errors in concentration measurements, the diffusion cell method yields effective matrix diffusion coefficient estimates that have less uncertainty than the wafer method. However, the wafer method is easier and less costly to implement and yields estimates more quickly, thus allowing a greater number of samples to be analyzed for the same cost and time. Given the relatively good agreement between the methods, and the lack of any apparent bias between the methods, the diffusion wafer method appears to offer advantages over the diffusion cell method if better statistical representation of a given set of rock samples is desired. Copyright © 2018 Elsevier B.V. All rights reserved.
Energy Technology Data Exchange (ETDEWEB)
Telfeyan, Katherine Christina [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Ware, Stuart Douglas [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Reimus, Paul William [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Birdsell, Kay Hanson [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
2017-11-06
Diffusion cell and diffusion wafer experiments were conducted to compare methods for estimating matrix diffusion coefficients in rock core samples from Pahute Mesa at the Nevada Nuclear Security Site (NNSS). A diffusion wafer method, in which a solute diffuses out of a rock matrix that is pre-saturated with water containing the solute, is presented as a simpler alternative to the traditional through-diffusion (diffusion cell) method. Both methods yielded estimates of matrix diffusion coefficients that were within the range of values previously reported for NNSS volcanic rocks. The difference between the estimates of the two methods ranged from 14 to 30%, and there was no systematic high or low bias of one method relative to the other. From a transport modeling perspective, these differences are relatively minor when one considers that other variables (e.g., fracture apertures, fracture spacings) influence matrix diffusion to a greater degree and tend to have greater uncertainty than diffusion coefficients. For the same relative random errors in concentration measurements, the diffusion cell method yields diffusion coefficient estimates that have less uncertainty than the wafer method. However, the wafer method is easier and less costly to implement and yields estimates more quickly, thus allowing a greater number of samples to be analyzed for the same cost and time. Given the relatively good agreement between the methods, and the lack of any apparent bias between the methods, the diffusion wafer method appears to offer advantages over the diffusion cell method if better statistical representation of a given set of rock samples is desired.
Electronic and transport properties of kinked graphene
DEFF Research Database (Denmark)
Rasmussen, Jesper Toft; Gunst, Tue; Bøggild, Peter
2013-01-01
for the adsorption of atomic hydrogen at linear bends in graphene. We find a significant barrier lowering (≈15%) for realistic radii of curvature (≈20 Å) and that adsorption along the linear bend leads to a stable linear kink. We compute the electronic transport properties of individual and multiple kink lines......Local curvature, or bending, of a graphene sheet is known to increase the chemical reactivity presenting an opportunity for templated chemical functionalisation. Using first-principles calculations based on density functional theory (DFT), we investigate the reaction barrier reduction......, and demonstrate how these act as efficient barriers for electron transport. In particular, two parallel kink lines form a graphene pseudo-nanoribbon structure with a semimetallic/semiconducting electronic structure closely related to the corresponding isolated ribbons; the ribbon band gap translates...
Electrolytes: transport properties and non-equilibrium thermodynamics
International Nuclear Information System (INIS)
Miller, D.G.
1980-12-01
This paper presents a review on the application of non-equilibrium thermodynamics to transport in electrolyte solutions, and some recent experimental work and results for mutual diffusion in electrolyte solutions
Alterations in diffusion properties of white matter in Williams syndrome.
Arlinghaus, Lori R; Thornton-Wells, Tricia A; Dykens, Elisabeth M; Anderson, Adam W
2011-11-01
Diffusion tensor imaging (DTI) was used to investigate the involvement of brain white matter in Williams syndrome (WS), a genetic neurodevelopmental disorder. Whole-brain DTIs were obtained from 16 young adults with WS and 16 normal controls. A voxel-based analysis was performed to compare fractional anisotropy (FA) values between the two groups. A tract-based analysis was also performed to compare FA values between the two groups along two major white matter tracts that pass through the external capsule: the uncinate and inferior fronto-occipital fasciculi. Several regions of both increased and decreased FA were found within major white matter tracts that connect functional regions that have previously been implicated in the cognitive and neurological symptoms of the syndrome. The tract-based analysis provided additional insight into the involvement of specific white matter tracts implicated in the voxel-based analysis within the external capsule. The results from this study support previously reported changes in white matter diffusion properties in WS and demonstrate the potential usefulness for tract-based analysis in future studies of the disorder. Copyright © 2011 Elsevier Inc. All rights reserved.
Diffusion properties of band 3 in human erythrocytes
Spector, Jeffrey O.
The plasma membrane of the human erythrocyte (RBC) is a six fold symmetric network held together at various pinning points by several multi-protein complexes. This unique architecture is what gives the RBC its remarkable material properties and any disruptions to the network can have severe consequences for the cell. Band 3 is a major transmembrane protein that plays the role of linking the fluid lipid bilayer to the cytoskeletal network. To interrogate the structural integrity of the RBC membrane we have tracked individual band 3 molecules in RBCs displaying a variety of pathologies that are all a consequence of membrane or network related defects. These diseases are spherocytosis, elliptocytosis, and pyropokilocytosis. We have also investigated the protein related diseases sickle cell, and south east asian ovalocytosis. To assess the impact that the network has on the dynamic organization of the cell we have also studied the mobility of band 3 in RBC progenitor cells. Individual band 3 molecules were imaged at 120 frames/second and their diffusion coefficients and compartment sizes recorded. The distributions of the compartment sizes combined with the information about the short and long time diffusion of band 3 has given us insight into the architecture of the membrane in normal and diseased cells. The observation that different membrane pathologies can be distinguished, even to the point of different molecular origins of the same disease, implies that the mobility of transmembrane proteins may be a useful tool for characterizing the "health" of the membrane.
Ion Transport through Diffusion Layer Controlled by Charge Mosaic Membrane
Directory of Open Access Journals (Sweden)
Akira Yamauchi
2012-01-01
Full Text Available The kinetic transport behaviors in near interface of the membranes were studied using commercial anion and cation exchange membrane and charge mosaic membrane. Current-voltage curve gave the limiting current density that indicates the ceiling of conventional flux. From chronopotentiometry above the limiting current density, the transition time was estimated. The thickness of boundary layer was derived with conjunction with the conventional limiting current density and the transition time from steady state flux. On the other hand, the charge mosaic membrane was introduced in order to examine the ion transport on the membrane surface in detail. The concentration profile was discussed by the kinetic transport number with regard to the water dissociation (splitting on the membrane surface.
Weres, Jerzy; Kujawa, Sebastian; Olek, Wiesław; Czajkowski, Łukasz
2016-04-01
Knowledge of physical properties of biomaterials is important in understanding and designing agri-food and wood processing industries. In the study presented in this paper computational methods were developed and combined with experiments to enhance identification of agri-food and forest product properties, and to predict heat and water transport in such products. They were based on the finite element model of heat and water transport and supplemented with experimental data. Algorithms were proposed for image processing, geometry meshing, and inverse/direct finite element modelling. The resulting software system was composed of integrated subsystems for 3D geometry data acquisition and mesh generation, for 3D geometry modelling and visualization, and for inverse/direct problem computations for the heat and water transport processes. Auxiliary packages were developed to assess performance, accuracy and unification of data access. The software was validated by identifying selected properties and using the estimated values to predict the examined processes, and then comparing predictions to experimental data. The geometry, thermal conductivity, specific heat, coefficient of water diffusion, equilibrium water content and convective heat and water transfer coefficients in the boundary layer were analysed. The estimated values, used as an input for simulation of the examined processes, enabled reduction in the uncertainty associated with predictions.
Calorimetric and transport properties of Zircalloy 2, Zircalloy 4, and Inconel 625
International Nuclear Information System (INIS)
Maglic, K.D.; Perovic, N.Lj.; Stanimirovic, A.M.
1994-01-01
This paper presents the measurements and the results on thermal and electrical transport properties of three nuclear reactor cladding materials: Zircalloy 2, Zircalloy 4, and Inconel 625. Study of these materials constituted a part of the IAEA coordinated research program aimed at the generation and establishment of a reliable and complete database of the thermal properties of reactor materials. Measured properties include thermal diffusivity, specific heat, and electrical resistivity. Thermal diffusivity was measured by the laser pulse technique. Specific heat and electrical resistivity were measured using a millisecond-resolution direct electrical pulse heating technique. Thermal conductivity was computed from the experimentally determined thermal diffusivity and specific heat functions and the room temperature density values. Measurements were performed in the 20 to 1500 degrees C temperature range, depending on the material and property concerned
Thermodynamic and transport properties of liquid gallium
International Nuclear Information System (INIS)
Park, H.Y.; Jhon, M.S.
1982-01-01
The significant structure theory of liquids has been successfully applied to liquid gallium. In this work, we have assumed that two structures exist simultaneously in liquid gallium. One is considerec as loosely close packed β-Ga-like structure and the other is remainder of solid α-Ga or α-Ga-like structure. This two structural model is introduced to construct the liquid partition function. Using the partition function, the thermodynamic and transport properties are calculated ever a wide temperature range. The calculated results are quite satisfactory when compared with the experimental results. (Author)
TRANSPORT PROPERTIES OF THE STRONGLY CORRELATED SYSTEMS
Directory of Open Access Journals (Sweden)
T.Domanski
2004-01-01
Full Text Available The transport properties of various systems are studied here in the context of three different models. These are: - the disordered Hubbard model applicable to correlated binary alloys with a general disorder, - the Anderson model used in describing the Kondo physics of a quantum dot connected to the external superconducting leads, and - the Ranninger-Robaszkiewicz model applied to the study of optical properties of the system with preformed electron pairs above the temperature of transition to the superconducting state. We calculate the density of states, specific heat, the Wilson ratio and conductivity of the correlated binary alloy with off-diagonal disorder. We investigate the conditions under which the Kondo peak appears in the density of states and in the conductance of a dot coupled to the external superconducting leads. We analyze the effect of the pseudogap on the optical spectra in the high temperature superconductors described by the boson-fermion model.
Diffusion related isotopic fractionation effects with one-dimensional advective–dispersive transport
Energy Technology Data Exchange (ETDEWEB)
Xu, Bruce S. [Civil Engineering Department, University of Toronto, 35 St George Street, Toronto, ON M5S 1A4 (Canada); Lollar, Barbara Sherwood [Earth Sciences Department, University of Toronto, 22 Russell Street, Toronto, ON M5S 3B1 (Canada); Passeport, Elodie [Civil Engineering Department, University of Toronto, 35 St George Street, Toronto, ON M5S 1A4 (Canada); Chemical Engineering and Applied Chemistry Department, University of Toronto, 200 College Street, Toronto, ON M5S 3E5 (Canada); Sleep, Brent E., E-mail: sleep@ecf.utoronto.ca [Civil Engineering Department, University of Toronto, 35 St George Street, Toronto, ON M5S 1A4 (Canada)
2016-04-15
Aqueous phase diffusion-related isotope fractionation (DRIF) for carbon isotopes was investigated for common groundwater contaminants in systems in which transport could be considered to be one-dimensional. This paper focuses not only on theoretically observable DRIF effects in these systems but introduces the important concept of constraining “observable” DRIF based on constraints imposed by the scale of measurements in the field, and on standard limits of detection and analytical uncertainty. Specifically, constraints for the detection of DRIF were determined in terms of the diffusive fractionation factor, the initial concentration of contaminants (C{sub 0}), the method detection limit (MDL) for isotopic analysis, the transport time, and the ratio of the longitudinal mechanical dispersion coefficient to effective molecular diffusion coefficient (D{sub mech}/D{sub eff}). The results allow a determination of field conditions under which DRIF may be an important factor in the use of stable carbon isotope measurements for evaluation of contaminant transport and transformation for one-dimensional advective–dispersive transport. This study demonstrates that for diffusion-dominated transport of BTEX, MTBE, and chlorinated ethenes, DRIF effects are only detectable for the smaller molar mass compounds such as vinyl chloride for C{sub 0}/MDL ratios of 50 or higher. Much larger C{sub 0}/MDL ratios, corresponding to higher source concentrations or lower detection limits, are necessary for DRIF to be detectable for the higher molar mass compounds. The distance over which DRIF is observable for VC is small (less than 1 m) for a relatively young diffusive plume (< 100 years), and DRIF will not easily be detected by using the conventional sampling approach with “typical” well spacing (at least several meters). With contaminant transport by advection, mechanical dispersion, and molecular diffusion this study suggests that in field sites where D{sub mech}/D{sub eff} is
Mechanism of diffusive transport in molecular spider models
Semenov, Oleg; Olah, Mark J.; Stefanovic, Darko
2011-02-01
Recent advances in single-molecule chemistry have led to designs for artificial multipedal walkers that follow tracks of chemicals. We investigate the motion of a class of walkers, called molecular spiders, which consist of a rigid chemically inert body and several flexible enzymatic legs. The legs can reversibly bind to chemical substrates on a surface and through their enzymatic action convert them to products. The legs can also reversibly bind to products, but at a different rate. Antal and Krapivsky have proposed a model for molecular spider motion over regular one-dimensional lattices [T. Antal and P. L. Krapivsky, Phys. Rev. ENATUAS1539-375510.1103/PhysRevE.76.021121 76, 021121 (2007).]. In the model the legs hop from site to site under constraints imposed by connection to a common body. The first time a leg visits a site, the site is an uncleaved substrate, and the leg hops from this site only once it has cleaved it into a product. This cleavage happens at a rate rr=1. The effect of cleavage is to slow down the hopping rate for legs that visit a site for the first time. Along with the constraints imposed on the legs, this leads to an effective bias in the direction of unvisited sites that decreases the average time needed to visit n sites. The overall motion, however, remains diffusive in the long time limit. We have reformulated the Antal-Krapivsky model as a continuous-time Markov process and simulated many traces of this process using kinetic Monte Carlo techniques. Our simulations show a previously unpredicted transient behavior wherein spiders with small r values move superdiffusively over significant distances and times. We explain this transient period of superdiffusive behavior by describing the spider process as switching between two metastates: a diffusive state D wherein the spider moves in an unbiased manner over previously visited sites, and a boundary state B wherein the spider is on the boundary between regions of visited and unvisited sites
Continuous-time random walks that alter environmental transport properties.
Angstmann, C; Henry, B I
2011-12-01
We consider continuous-time random walks (CTRWs) in which the walkers have a finite probability to alter the waiting-time and/or step-length transport properties of their environment, resulting in possibly transient anomalous diffusion. We refer to these CTRWs as transmogrifying continuous-time random walks (TCTRWs) to emphasize that they change the form of the transport properties of their environment, and in a possibly strange way. The particular case in which the CTRW waiting-time density has a finite probability to be permanently altered at a given site, following a visitation by a walker, is considered in detail. Master equations for the probability density function of transmogrifying random walkers are derived, and results are compared with Monte Carlo simulations. An interesting finding is that TCTRWs can generate transient subdiffusion or transient superdiffusion without invoking truncated or tempered power law densities for either the waiting times or the step lengths. The transient subdiffusion or transient superdiffusion arises in TCTRWs with Gaussian step-length densities and exponential waiting-time densities when the altered average waiting time is greater than or less than, respectively, the original average waiting time.
Analysis of diffusion ion transport in ocean sediments: subseafloor disposal of radioactive waste
International Nuclear Information System (INIS)
Nuttall, H.E.; Ray, A.K.; Davis, E.J.
1981-01-01
Diffusion-controlled transport of radioactive ions through seabed sediments is analyzed to determine the rates of transport between a buried canister releasing radioactive waste and the ocean floor. The general solution of the unsteady-state diffusion problem is obtained for an arbitrary release rate from the canister, and analytical solutions are obtained for two special cases: 1. instantaneous release of the ionic species; and 2. a constant discharge rate. The former case for a material with an infinite half-life represents the worst case condition. The analytical expressions for the ion concentration distributions, ionic flux to the ocean floor, total release rate to the ocean floor, and bio-loading show that the sediment thickness, canister depth, effective diffusivity, and ion half-life affect the transport rates, but the rates are insensitive to sediment porosity and bulk density over the narrow ranges in which they might be expected to vary
Advective-diffusive transport of D2O in unsaturated media under evaporation condition
International Nuclear Information System (INIS)
Koarashi, Jun; Atarashi-Andoh, Mariko; Amano, Hikaru; Yamazawa, Hiromi; Iida, Takao
2003-01-01
Advective-diffusive transport of HTO in unsaturated media was investigated empirically using deuterated water (D 2 O) and columns filled with glass beads. The tortuosity factor was evaluated by numerical model calculations corresponding to first experiment for diffusion under no-evaporation condition. Temporal variations in depth profiles of D 2 O concentrations in the columns were observed by second experiment, which considers the transferring and spreading of D 2 O by pore-water flow caused by evaporation. Measurements and model calculations indicated that diffusion was about two times more efficient than dispersion for D 2 O spreading process under this evaporation condition. (author)
Diffusive transport and evaporation to the atmosphere from a NAPL source in the vadose zone
DEFF Research Database (Denmark)
Holtegaard, L.E.; Bjerre, T.; Christophersen, Mette
2002-01-01
To evaluate the risks concerned with the presence of volatile organic compounds in the unsaturated zone it is important to know how the compounds are transported in the soil. In this project the effective diffusion coefficient of 3-methylpentane, hexane, methyl-cyclopentane, iso-octane and methyl-cyclo-hexane...... has been measured in-situ using a diffusive tracer test (DTT). Furthermore the flux from a NAPL source has been measured in flux chambers. From these results the effective diffusion coefficient has been calculated for CFC113, methyl-cyclo-pentane, benzene, iso-octane, and methyl-cyclo-hexane...
Application of diffusion theory to the transport of neutral particles in fusion plasmas
International Nuclear Information System (INIS)
Hasan, M.Z.
1985-01-01
It is shown that the widely held view that diffusion theory can not provide good accuracy for the transport of neutral particles in fusion plasmas is misplaced. In fact, it is shown that multigroup diffusion theory gives quite good accuracy as compared to the transport theory. The reasons for this are elaborated and some of the physical and theoretical reasons which make the multigroup diffusion theory provide good accuracy are explained. Energy dependence must be taken into consideration to obtain a realistic neutral atom distribution in fusion plasmas. There are two reasons for this; presence of either is enough to necessitate an energy dependent treatment. First, the plasma temperature varies spatially, and second, the ratio of charge-exchange to total plasma-neutral interaction cross section (c) is not close to one. A computer code to solve the one-dimensional multigroup diffusion theory in general geometry (slab, cylindrical and spherical) has been written for use on Cray computers, and its results are compared with those from the one-dimensional transport code ANISN to support the above finding. A fast, compact and versatile two-dimensional finite element multigroup diffusion theory code, FINAT, in X-Y and R-Z cylindrical/toroidal geometries has been written for use on CRAY computers. This code has been compared with the two dimensional transport code DOT-4.3. The accuracy is very good, and FENAT runs much faster compared even to DOT-4.3 which is a finite difference code
International Nuclear Information System (INIS)
Helander, P.; Hazeltine, R.D.; Catto, P.J.
1996-01-01
The orderings in the kinetic equations commonly used to study the plasma core of a tokamak do not allow a balance between parallel ion streaming and radial diffusion, and are, therefore, inappropriate in the plasma edge. Different orderings are required in the edge region where radial transport across the steep gradients associated with the scrape-off layer is large enough to balance the rapid parallel flow caused by conditions close to collecting surfaces (such as the Bohm sheath condition). In the present work, we derive and solve novel kinetic equations, allowing for such a balance, and construct distinctive transport laws for impure, collisional, edge plasmas in which the perpendicular transport is (i) due to Coulomb collisions of ions with heavy impurities, or (ii) governed by anomalous diffusion driven by electrostatic turbulence. In both the collisional and anomalous radial transport cases, we find that one single diffusion coefficient determines the radial transport of particles, momentum and heat. The parallel transport laws and parallel thermal force in the scrape-off layer assume an unconventional form, in which the relative ion-impurity flow is driven by a combination of the conventional parallel gradients, and new (i) collisional or (ii) anomalous terms involving products of radial derivatives of the temperature and density with the radial shear of the parallel velocity. Thus, in the presence of anomalous radial diffusion, the parallel ion transport cannot be entirely classical, as usually assumed in numerical edge computations. The underlying physical reason is the appearance of a novel type of parallel thermal force resulting from the combined action of anomalous diffusion and radial temperature and velocity gradients. In highly sheared flows the new terms can modify impurity penetration into the core plasma
Energy Technology Data Exchange (ETDEWEB)
Melkior, Th
2000-07-01
The subject of this work deals with the project of underground disposal of radioactive wastes in deep geological formations. It concerns the study of the migration of radionuclides through clays. In these materials, the main transport mechanism is assumed to be diffusion under natural conditions. Therefore, some diffusion experiments are conducted. With interacting solutes which present a strong affinity for the material, the duration of these tests will be too long, for the range of concentrations of interest. An alternative is to determine on one hand the geochemical retention properties using batch tests and crushed rock samples and, on the other hand, to deduce the transport parameters from diffusion tests realised with a non-interacting tracer, tritiated water. These data are then used to simulate the migration of the reactive elements with a numerical code which can deal with coupled chemistry-diffusion equations. The validity of this approach is tested by comparing the numerical simulations with the results of diffusion experiments of cations through a clay. The subject is investigated in the case of the diffusion of cesium, lithium and sodium through a compacted sodium bentonite. The diffusion tests are realised with the through-diffusion method. The comparison between the experimental results and the simulations shows that the latter tends to under estimate the propagation of the considered species. The differences could be attributed to surface diffusion and to a decrease of the accessibility to the sites of fixation of the bentonite, from the conditions of clay suspensions in batch tests to the situation of compacted samples. The influence of the experimental apparatus used during the diffusion tests on the results of the measurement has also been tested. It showed that these apparatus have to be taken into consideration when the experimental data are interpreted. A specific model has been therefore developed with the numerical code CASTEM 2000. (author)
Optical and transport properties of polyaniline films
International Nuclear Information System (INIS)
Tzamalis, Georgios
2002-01-01
This thesis presents the results of a comprehensive study on the transport and optical properties of polyaniline (PANI) films. The films are derived by protonation (doping) of the emeraldine base form of polyaniline, as synthesized in Durham, with either 2-acrylamido-2-methyl-1-propanesulfonic acid (AMPSA) or 10-camphorsulfonic acid. Thus, two distinct PANI systems are obtained: PANI-CSA and PANI-AMPSA. The variation of the doping level can affect the metallic properties of the final system, so that samples close to the boundary as well as samples at either side of a disorder induced metal-insulator can be obtained. The relation between the doping level and the degree of disorder, along with the existence of an inherently metallic behaviour in PANI, are investigated through a series of experiments. Temperature dependent dc conductivity measurements ranging from 10-295 K are performed using a closed loop helium cryostat under dynamic vacuum (∼10 -5 mbar). From the conductivity data curves, typical fingerprints of the metallic behaviour are detected for certain samples and an initial estimate of the degree of disorder is implicitly attained. More specific information regarding the microscopic contributions to the transport mechanisms is obtained via low temperature (down to 1.5 K) magnetoconductance measurements on selected samples. The magnetic field dependence of conductivity for fields up to 14 T is measured and the suitability of the localization-interaction model for the understanding of the transport mechanism in PANI is examined. Infrared reflectivity (20-9000 cm -1 ) measurements on samples of both PANI systems are performed. The experimental configuration permits the determination of the sample's absolute reflectivity. The optical constants are deduced from Kramers-Kronig analysis of the reflectivity data. Typical features of metallic behaviour are examined and analysed in the context of the localization modified Drude model. The results are shown to be
Preduction of transport properties of gases using classical nonspherical models
International Nuclear Information System (INIS)
Verlin, J.D.
1976-01-01
The general formulation of the classical kinetic theory, which is needed to predict transport properties of gases in situations where the hydrodynamic equations are valid, is reviewed. A rigid convex model of tetrahedral symmetry is used to predict the Senftleben-Beenakker effect of a static magnetic field on the thermal conductivity and viscosity of pure CH 4 , CD 4 and CF 4 . The parameters of the model are optimized and are found to assume physically reasonable values. The calculations agree with experiment to a degree comparable to that of similar work on diatomic molecules. A generalized scattering cross section, γ, is defined which can be evaluated exactly for the limiting cases of a spherical soft potential and rigid ovaloids. For a general soft nonspherical interaction of the Kihara type, a suitable approximation for the momentum dependence is made with the following attributes: γ reduces to the form for soft sphere and rigid ovaloid in the limits and the resulting matrix elements of the collision operator can be written in terms of the familiar Ω* integrals. This formulation is used to investigate thermal diffusion in binary isotopic mixtures of CO. Calculations are made in an 80 0 K to 300 0 K range which includes the inversion temperatures for all mixtures studied. Thermal conductivity and diffusion coefficients of CO are also calculated. The parameters of the model can be adjusted to account for the major features of the experimental data. The physical significance of the parameters is discussed
TASK 7 DEMONSTRATION OF THAMES FOR MICROSTRUCTURE AND TRANSPORT PROPERTIES
Energy Technology Data Exchange (ETDEWEB)
Langton, C.; Bullard, J.; Stutzman, P.; Snyder, K.; Garboczi, E.
2010-03-29
The goal of the Cementitious Barriers Partnership (CBP) is to develop a reasonable and realible set of tools to reduce the uncertainty in predicting the structural, hydraulic and chemical performance of cement barriers used in nuclear applications that are exposed to dynamic environmental conditions over extended time frames. One of these tools, the responsibility of NIST, is THAMES (Thermodynamic Hydration and Microstructure Evolution Simulator), which is being developed to describe cementitious binder microstructures and calculate important engineering properties during hydration and degradation. THAMES is designed to be a 'micro-probe', used to evaluate changes in microstructure and properties occurring over time because of hydration or degradation reactions in a volume of about 0.001 mm{sup 3}. It will be used to map out microstructural and property changes across reaction fronts, for example, with spatial resolution adequate to be input into other models (e.g., STADIUM{reg_sign}, LeachSX{trademark}) in the integrated CBP package. THAMES leverages thermodynamic predictions of equilibrium phase assemblages in aqueous geochemical systems to estimate 3-D virtual microstructures of a cementitious binder at different times during the hydration process or potentially during degradation phenomena. These virtual microstructures can then be used to calculate important engineering properties of a concrete made from that binder at prescribed times. In this way, the THAMES model provides a way to calculate the time evolution of important material properties such as elastic stiffness, compressive strength, diffusivity, and permeability. Without this model, there would be no way to update microstructure and properties for the barrier materials considered as they are exposed to the environment, thus greatly increasing the uncertainty of long-term transport predictions. This Task 7 report demonstrates the current capabilities of THAMES. At the start of the CBP
International Nuclear Information System (INIS)
Massimiliano, Rosa; Azmy, Y.Y.; Morel, J.E.
2005-01-01
The general expressions for the matrix elements of the discrete Sn-equivalent integral transport operator have been derived in slab geometry. Their asymptotic behavior has been investigated both for a homogeneous slab and for a heterogeneous slab characterized by a periodic material discontinuity wherein each optically thick cell is surrounded by two optically thin cells in a repeating pattern. In the case of a homogeneous slab, the asymptotic analysis conducted in a diffusive limit obtained as the thick limit of computational cell size for a highly scattering medium, has shown that the discretized integral transport operator is approximated by a sparse matrix characterized by a tri-diagonal diffusion-like coupling stencil. Also, the tri-diagonal matrix structure, characteristic of the diffusion coupling stencil, is approached at a fast exponential rate. In the case of periodically heterogeneous slab configurations, the asymptotic behavior investigated is that in which the cells' optical thicknesses are pushed apart, i.e. the thick is made thicker while the thin is made thinner at a prescribed rate. It has been shown that in this limit the discretized integral transport operator is approximated by a penta-diagonal structure. Notwithstanding, the discrete operator is amenable to algebraic transformations leading to a matrix representation still asymptotically approaching a tri-diagonal structure at a fast exponential rate. The existence of a low order tri-diagonal approximation to the full discrete integral transport operator in the case of a periodically heterogeneous slab might provide a basic understanding of the superior convergence properties of diffusion-based acceleration schemes observed in slab geometry, even in the presence of sharp material discontinuities. The obtained results also suggest that a sparse approximation to the S n -equivalent integral transport operator might itself be used as the low-order operator in an acceleration scheme for the
Diffusive Transport of Several Hundred keV Electrons in the Earth's Slot Region
Ma, Q.; Li, W.; Thorne, R. M.; Bortnik, J.; Reeves, G. D.; Spence, H. E.; Turner, D. L.; Blake, J. B.; Fennell, J. F.; Claudepierre, S. G.; Kletzing, C. A.; Kurth, W. S.; Hospodarsky, G. B.; Baker, D. N.
2017-10-01
We investigate the gradual diffusion of energetic electrons from the inner edge of the outer radiation belt into the slot region. The Van Allen Probes observed slow inward diffusion and decay of 200-600 keV electrons following the intense geomagnetic storm that occurred on 17 March 2013. During the 10 day nondisturbed period following the storm, the peak of electron fluxes gradually moved from L 2.7 to L 2.4, and the flux levels decreased by a factor of 2-4 depending on the electron energy. We simulated the radial intrusion and decay of electrons using a three-dimensional diffusion code, which reproduced the energy-dependent transport of electrons from 100 keV to 1 MeV in the slot region. At energies of 100-200 keV, the electrons experience fast transport across the slot region due to the dominance of radial diffusion; at energies of 200-600 keV, the electrons gradually diffuse and decay in the slot region due to the comparable rate of radial diffusion and pitch angle scattering by plasmaspheric hiss; at energies of E > 700 keV, the electrons stopped diffusing near the inner edge of outer radiation belt due to the dominant pitch angle scattering loss. In addition to plasmaspheric hiss, magnetosonic waves and VLF transmitters can cause the loss of high pitch angle electrons, relaxing the sharp "top-hat" shaped pitch angle distributions created by plasmaspheric hiss. Our simulation indicates the importance of balance between radial diffusion and loss through pitch angle scattering in forming the diffusive intrusion of energetic electrons across the slot region.
Diffusive transport of several hundred keV electrons in the Earth's slot region
Ma, Q.; Li, W.; Thorne, R. M.; Bortnik, J.
2017-12-01
We investigate the gradual diffusion of energetic electrons from the inner edge of the outer radiation belt into the slot region. The Van Allen Probes observed slow inward diffusion and decay of 200-600 keV electrons following the intense geomagnetic storm that occurred on 17 March 2013. During the 10-day non-disturbed period following the storm, the peak of electron fluxes gradually moved from L 2.7 to L 2.4, and the flux levels decreased by a factor of 2-4 depending on the electron energy. We simulated the radial intrusion and decay of electrons using a 3-dimentional diffusion code, which reproduced the energy-dependent transport of electrons from 100 keV to 1 MeV in the slot region. At energies of 100-200 keV, the electrons experience fast transport across the slot region due to the dominance of radial diffusion; at energies of 200-600 keV, the electrons gradually diffuse and decay in the slot region due to the comparable radial diffusion rate and pitch angle scattering rate by plasmaspheric hiss; at energies of E > 700 keV, the electrons stopped diffusing near the inner edge of outer radiation belt due to the dominant pitch angle scattering loss. In addition to plasmaspheric hiss, magnetosonic waves and VLF waves can cause the loss of high pitch angle electrons, relaxing the sharp `top-hat' shaped pitch angle distributions created by plasmaspheric hiss. Our simulation indicates the importance of radial diffusion and pitch angle scattering in forming the diffusive intrusion of energetic electrons across the slot region.
Temperature-dependent Transport Properties of Graphene
Zhong, Bochen; Singh, Amol; Uddin, Ahsan; Koley, Goutam; Webb, Richard
2014-03-01
Temperature-dependent transport properties of graphene synthesized by chemical vapor deposition (CVD) on a Cu thin sheet have been investigated. Raman spectra of our samples show good quality of the CVD graphene. We have measured the temperature dependence of conductivity, charge-carrier density and Hall mobility of graphene by patterning them into micrometer-sized Hall bars. Quantum Hall effect has been observed when the temperature is about 60 Kelvin, which is the evidence for single-layer graphene. Furthermore, the results of temperature dependence of Hall mobility indicate that impurity and defect scattering is the primary scattering mechanism at low temperature, while substrate surface polar phonon scattering is dominant at high temperature.
Electronic transport properties of (fluorinated) metal phthalocyanine
Fadlallah, M M
2015-12-21
The magnetic and transport properties of the metal phthalocyanine (MPc) and F16MPc (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn and Ag) families of molecules in contact with S–Au wires are investigated by density functional theory within the local density approximation, including local electronic correlations on the central metal atom. The magnetic moments are found to be considerably modified under fluorination. In addition, they do not depend exclusively on the configuration of the outer electronic shell of the central metal atom (as in isolated MPc and F16MPc) but also on the interaction with the leads. Good agreement between the calculated conductance and experimental results is obtained. For M = Ag, a high spin filter efficiency and conductance is observed, giving rise to a potentially high sensitivity for chemical sensor applications.
New Parametrization for Heat Transport Through Diffusive Convection Interface
Guo, Shuang-Xi; Cen, Xian-Rong; Zhou, Sheng-Qi
2018-02-01
A laboratory experiment of two-layer diffusive convection (DC) within a rectangular cell is reported. The run-down evolution of two mixed layers and their interface is exhibited by the temperature and salinity structures, where the interface thicknesses of temperature and salinity increase with time as hT˜t0.42 and hS˜t0.43. Heat flux across the interface is respectively evaluated in terms of the heat energy conservation and the assumption of conductive interface. Both of them give the consistent heat flux values. When the 4/3 scaling between heat flux F and temperature difference across the interface ΔT holds (F˜C>(Rρ>)ΔT4/3, where C>(Rρ>) is function of density ratio Rρ), previous heat flux parameterizations are found to have low coefficient of determination (r2≤0.5) with our heat flux data within 1.6law function of Rρ, and the best fitting is C>(Rρ>)=0.081>(Rρ-1>)-1.28, resulting in r2 as high as 0.74. By using all available heat flux data over a wide Rρ range (1.2-27.6), including those collected in previous literatures, C>(Rρ>) is revised as C>(Rρ>)=0.065>(Rρ-1>)-1.20 accompanied by r2=0.70 and a reduced chi-square χ2=0.91. Alternatively, C>(Rρ>) can be derived from previous DC layer thickness parameterization, which is expressed as C>(Rρ>)=0.076>(Rρ-1>)-4/3. This formula is also superior to previous parameterizations in the evaluation of heat flux, indicated by high r2 and low χ2.
Song, Xianfeng; Setayeshgar, Sima; Cole, Bryan; Hamdoun, Amro; Epel, David
2008-03-01
Experiments have shown upregulation of multidrug efflux transporter activity approximately 30 min after fertilization in the sea urchin embryo [1]. These ATP-hydrolyzing transporter proteins pump moderately hydrophobic molecules out of the cell and represent the cell's first line of defense againstexogenous toxins. It has also been shown that transporters are moved in vesicles along microfilaments and localized to tips of microvilli prior to activation. We have constructed a geometrically realistic model of the embryo, including microvilli, to explore the functional role of this localization in the efficient elimination of toxins from the standpoint of diffusion. We compute diffusion of toxins in extracellular, membrane and intracellular spaces coupled with transporter activity, using experimentally derived values for physical parameters. For transporters uniformly distributed along microvilli and tip-localized transporters we compare regions in parameter space where each distribution provides diffusive advantage, and comment on the physically expected conditions. [1] A. M. Hamdoun, G. N. Cherr, T. A. Roepke and D. Epel, Developmental Biology 276 452 (2004).
An analysis of three dimensional diffusion in a representative arterial wall mass transport model.
Denny, William J; O'Connell, Barry M; Milroy, John; Walsh, Michael T
2013-05-01
The development and use of drug eluting stents has brought about significant improvements in reducing in-stent restenosis, however, their long term presence in the artery is still under examination due to restenosis reoccurring. Current studies focus mainly on stent design, coatings and deployment techniques but few studies address the issue of the physics of three dimensional mass transport in the artery wall. There is a dearth of adequate validated numerical mass transport models that simulate the physics of diffusion dominated drug transport in the artery wall whilst under compression. A novel experimental setup used in a previous study was adapted and an expansion of that research was carried out to validate the physics of three dimensional diffusive mass transport into a compressed porous media. This study developed a more sensitive method for measuring the concentration of the species of interest. It revalidated mass transport in the radial direction and presented results which highlight the need for an evaluation of the governing equation for transient diffusive mass transport in a porous media, in its current form, to be carried out.
Asymptotic solutions of numerical transport problems in optically thick, diffusive regimes
International Nuclear Information System (INIS)
Larsen, E.W.; Morel, J.E.; Miller, W.F. Jr.
1987-01-01
We present an asymptotic analysis of spatial differencing schemes for the discrete-ordinates equations, for diffusive media with spatial cells that are not optically thin. Our theoretical tool is an asymptotic expansion that has previously been used to describe the transform from analytic transport to analytic diffusion theory for such media. To introduce this expansion and its physical rationale, we first describe it for the analytic discrete-ordinates equations. Then, we apply the expansion to the spatially discretized discrete-ordinates equations, with the spatial mesh scaled in either of two physically relevant ways such that the optical thickness of the spatial cells is not small. If the result of either expansion is a legitimate diffusion description for either the cell-averaged or cell-edge fluxes, then we say that the approximate flux has the appropriate diffusion limit; otherwise, we say it does not. We consider several transport differencing schemes that are applicable in neutron transport and thermal radiation applications. We also include numerical results which demonstrate the validity of our theory and show that differencing schemes that do have a particular diffusion limit are substantially more accurate, in the regime described by the limit, than those that do not. copyright 1987 Academic Press, Inc
Ommen, van H.C.
1988-01-01
A simple theory to predict groundwater quality upon contamination from diffuse sources was developed. It appeared that an analogy exists between the predominant transport phenomena and the reaction of a reservoir, in which perfect mixing takes place. Such an analogy enables a simple
Sachlos, Eleftherios; Auguste, Debra T
2008-12-01
Differentiation of human embryonic stem (hES) cells into cells for regenerative medicine is often initiated by embryoid body (EB) formation. EBs may be treated with soluble biochemicals such as cytokines, growth factors and vitamins to induce differentiation. A scanning electron microscopy analysis, conducted over 14 days, revealed time-dependent changes in EB structure which led to the formation of a shell that significantly reduced the diffusive transport of a model molecule (374 Da) by >80%. We found that the shell consists of 1) an extracellular matrix (ECM) comprised of collagen type I; 2) a squamous cellular layer with tight cell-cell adhesions associated with E-cadherin; and 3) a collagen type IV lining indicative of a basement membrane. Disruption of the basement membrane, by either inhibiting its formation with noggin or permeabilizing it with collagenase, resulted in recovery of diffusive transport. Increasing the diffusive transport of retinoic acid (RA) and serum in EBs by a 15-min collagenase digestion on days 4, 5, 6 and 7 promoted neuronal differentiation. Flow cytometry and quantitative RT-PCR analysis of collagenase-treated EBs revealed 68% of cells expressing neural cell adhesion molecule (NCAM) relative to 28% for untreated EBs. Our results suggest that limitations in diffusive transport of biochemicals need to be considered when formulating EB differentiation strategies.
Ubiquity of non-diffusive momentum transport in JET H-modes
Weisen, H.; Camenen, Y.; Salmi, A.; Versloot, T. W.; de Vries, P. C.; Maslov, M.; Tala, T.; Beurskens, M.; Giroud, C.; JET-EFDA Contributors,
2012-01-01
A broad survey of the experimental database of neutral beam heated baseline H-modes and hybrid scenarios in the JET tokamak has established the ubiquity of non-diffusive momentum transport mechanisms in rotating plasmas. As a result of their presence, the normalized angular frequency gradient R
Hydrodynamic theory of convective transport across a dynamically stabilized diffuse boundary layer
International Nuclear Information System (INIS)
Gerhauser, H.
1983-09-01
The diffuse boundary layer between miscible liquids is subject to Rayleigh-Taylor instabilities if the heavy fluid is supported by the light one. The resulting rapid interchange of the liquids can be suppressed by enforcing vertical oscillations on the whole system. This dynamic stabilization is incomplete and produces some peculiar novel transport phenomena such as decay off the density profile into several steps, periodic peeling of density sheets of the boundary layer and the appearance of steady vortex flow. The theory presented in this paper identifies the basic mechanism as formation of convective cells leading to enhanced diffusion, and explains previous experimental results with water and ZnJ 2 -solutions. A nonlinear treatment of the stationary convective flow problem gives the saturation amplitude of the ground mode and provides an upper bound for the maximum convective transport. The hydrodynamic model can be used for visualizing similar transport processes in the plasma of toroidal confinement devices such as sawtooth oscillations in soft disruptions of tokamak discharges and anomalous diffusion by excitation of convective cells. The latter process is investigated here in some detail, leading to the result that the maximum possible transport is of the order of Bohm diffusion. (orig.)
Binning, P. J.; POSTMA, D; Russell, T. F.; Wesselingh, J. A.; Boulin, P. F.
2007-01-01
[1] Pyrite oxidation in unsaturated mine waste rock dumps and soils is limited by the supply of oxygen from the atmosphere. In models, oxygen transport through the subsurface is often assumed to be driven by diffusion. However, oxygen comprises 23.2% by mass of dry air, and when oxygen is consumed
Yokoyama, T.; Tanaka, Y.; Golubov, Alexandre Avraamovitch; Inoue, J.; Asano, Y.
2005-01-01
Charge transport in the diffusive normal metal (DN)/insulator/s- and d-wave superconductor junctions is studied in the presence of magnetic impurities in DN in the framework of the quasiclassical Usadel equations with the generalized boundary conditions. The cases of s- and d-wave superconducting
DEFF Research Database (Denmark)
Binning, Philip John; Postma, Diederik Jan; Russel, T.F.
2007-01-01
Pyrite oxidation in unsaturated mine waste rock dumps and soils is limited by the supply of oxygen from the atmosphere. In models, oxygen transport through the subsurface is often assumed to be driven by diffusion. However, oxygen comprises 23.2% by mass of dry air, and when oxygen is consumed...
Diffusive transport and evaporation to the atmosphere from a NAPL source in the vadose zone
DEFF Research Database (Denmark)
Holtegaard, L.E.; Bjerre, T.; Christophersen, Mette
2002-01-01
To evaluate the risks concerned with the presence of volatile organic compounds in the unsaturated zone it is important to know how the compounds are transported in the soil. In this project the effective diffusion coefficient of 3-methylpentane, hexane, methyl-cyclopentane, iso-octane and methyl...
Diffusion as a Ruler: Modeling Kinesin Diffusion as a Length Sensor for Intraflagellar Transport.
Hendel, Nathan L; Thomson, Matthew; Marshall, Wallace F
2018-02-06
An important question in cell biology is whether cells are able to measure size, either whole cell size or organelle size. Perhaps cells have an internal chemical representation of size that can be used to precisely regulate growth, or perhaps size is just an accident that emerges due to constraint of nutrients. The eukaryotic flagellum is an ideal model for studying size sensing and control because its linear geometry makes it essentially one-dimensional, greatly simplifying mathematical modeling. The assembly of flagella is regulated by intraflagellar transport (IFT), in which kinesin motors carry cargo adaptors for flagellar proteins along the flagellum and then deposit them at the tip, lengthening the flagellum. The rate at which IFT motors are recruited to begin transport into the flagellum is anticorrelated with the flagellar length, implying some kind of communication between the base and the tip and possibly indicating that cells contain some mechanism for measuring flagellar length. Although it is possible to imagine many complex scenarios in which additional signaling molecules sense length and carry feedback signals to the cell body to control IFT, might the already-known components of the IFT system be sufficient to allow length dependence of IFT? Here we investigate a model in which the anterograde kinesin motors unbind after cargo delivery, diffuse back to the base, and are subsequently reused to power entry of new IFT trains into the flagellum. By mathematically modeling and simulating such a system, we are able to show that the diffusion time of the motors can in principle be sufficient to serve as a proxy for length measurement. We found that the diffusion model can not only achieve a stable steady-state length without the addition of any other signaling molecules or pathways, but also is able to produce the anticorrelation between length and IFT recruitment rate that has been observed in quantitative imaging studies. Copyright © 2017 Biophysical
Multi-level nonlinear diffusion acceleration method for multigroup transport k-Eigenvalue problems
International Nuclear Information System (INIS)
Anistratov, Dmitriy Y.
2011-01-01
The nonlinear diffusion acceleration (NDA) method is an efficient and flexible transport iterative scheme for solving reactor-physics problems. This paper presents a fast iterative algorithm for solving multigroup neutron transport eigenvalue problems in 1D slab geometry. The proposed method is defined by a multi-level system of equations that includes multigroup and effective one-group low-order NDA equations. The Eigenvalue is evaluated in the exact projected solution space of smallest dimensionality, namely, by solving the effective one- group eigenvalue transport problem. Numerical results that illustrate performance of the new algorithm are demonstrated. (author)
Oleschko, K.; Khrennikov, A.
2017-10-01
This paper is about a novel mathematical framework to model transport (of, e.g., fluid or gas) through networks of capillaries. This framework takes into account the tree structure of the networks of capillaries. (Roughly speaking, we use the tree-like system of coordinates.) As is well known, tree-geometry can be topologically described as the geometry of an ultrametric space, i.e., a metric space in which the metric satisfies the strong triangle inequality: in each triangle, the third side is less than or equal to the maximum of two other sides. Thus transport (e.g., of oil or emulsion of oil and water in porous media, or blood and air in biological organisms) through networks of capillaries can be mathematically modelled as ultrametric diffusion. Such modelling was performed in a series of recently published papers of the authors. However, the process of transport through capillaries can be only approximately described by the linear diffusion, because the concentration of, e.g., oil droplets, in a capillary can essentially modify the dynamics. Therefore nonlinear dynamical equations provide a more adequate model of transport in a network of capillaries. We consider a nonlinear ultrametric diffusion equation with quadratic nonlinearity - to model transport in such a network. Here, as in the linear case, we apply the theory of ultrametric wavelets. The paper also contains a simple introduction to theory of ultrametric spaces and analysis on them.
Allen, Rebecca
2017-02-13
We compute effective properties (i.e., permeability, hydraulic tortuosity, and diffusive tortuosity) of three different digital porous media samples, including in-line array of uniform shapes, staggered-array of squares, and randomly distributed squares. The permeability and hydraulic tortuosity are computed by solving a set of rescaled Stokes equations obtained by homogenization, and the diffusive tortuosity is computed by solving a homogenization problem given for the effective diffusion coefficient that is inversely related to diffusive tortuosity. We find that hydraulic and diffusive tortuosity can be quantitatively different by up to a factor of ten in the same pore geometry, which indicates that these tortuosity terms cannot be used interchangeably. We also find that when a pore geometry is characterized by an anisotropic permeability, the diffusive tortuosity (and correspondingly the effective diffusion coefficient) can also be anisotropic. This finding has important implications for reservoir-scale modeling of flow and transport, as it is more realistic to account for the anisotropy of both the permeability and the effective diffusion coefficient.
Heat transport in the XXZ spin chain: from ballistic to diffusive regimes and dephasing enhancement
International Nuclear Information System (INIS)
Mendoza-Arenas, J J; Al-Assam, S; Clark, S R; Jaksch, D
2013-01-01
In this work we study the heat transport in an XXZ spin-1/2 Heisenberg chain with homogeneous magnetic field, incoherently driven out of equilibrium by reservoirs at the boundaries. We focus on the effect of bulk dephasing (energy-dissipative) processes in different parameter regimes of the system. The non-equilibrium steady state of the chain is obtained by simulating its evolution under the corresponding Lindblad master equation, using the time evolving block decimation method. In the absence of dephasing, the heat transport is ballistic for weak interactions, while being diffusive in the strongly interacting regime, as evidenced by the heat current scaling with the system size. When bulk dephasing takes place in the system, diffusive transport is induced in the weakly interacting regime, with the heat current monotonically decreasing with the dephasing rate. In contrast, in the strongly interacting regime, the heat current can be significantly enhanced by dephasing for systems of small size. (paper)
A hybrid transport-diffusion method for Monte Carlo radiative-transfer simulations
International Nuclear Information System (INIS)
Densmore, Jeffery D.; Urbatsch, Todd J.; Evans, Thomas M.; Buksas, Michael W.
2007-01-01
Discrete Diffusion Monte Carlo (DDMC) is a technique for increasing the efficiency of Monte Carlo particle-transport simulations in diffusive media. If standard Monte Carlo is used in such media, particle histories will consist of many small steps, resulting in a computationally expensive calculation. In DDMC, particles take discrete steps between spatial cells according to a discretized diffusion equation. Each discrete step replaces many small Monte Carlo steps, thus increasing the efficiency of the simulation. In addition, given that DDMC is based on a diffusion equation, it should produce accurate solutions if used judiciously. In practice, DDMC is combined with standard Monte Carlo to form a hybrid transport-diffusion method that can accurately simulate problems with both diffusive and non-diffusive regions. In this paper, we extend previously developed DDMC techniques in several ways that improve the accuracy and utility of DDMC for nonlinear, time-dependent, radiative-transfer calculations. The use of DDMC in these types of problems is advantageous since, due to the underlying linearizations, optically thick regions appear to be diffusive. First, we employ a diffusion equation that is discretized in space but is continuous in time. Not only is this methodology theoretically more accurate than temporally discretized DDMC techniques, but it also has the benefit that a particle's time is always known. Thus, there is no ambiguity regarding what time to assign a particle that leaves an optically thick region (where DDMC is used) and begins transporting by standard Monte Carlo in an optically thin region. Also, we treat the interface between optically thick and optically thin regions with an improved method, based on the asymptotic diffusion-limit boundary condition, that can produce accurate results regardless of the angular distribution of the incident Monte Carlo particles. Finally, we develop a technique for estimating radiation momentum deposition during the
Diffusive mass transport in agglomerated glassy fallout from a near-surface nuclear test
Weisz, David G.; Jacobsen, Benjamin; Marks, Naomi E.; Knight, Kim B.; Isselhardt, Brett H.; Matzel, Jennifer E.
2018-02-01
Aerodynamically-shaped glassy fallout is formed when vapor phase constituents from the nuclear device are incorporated into molten carriers (i.e. fallout precursor materials derived from soil or other near-field environmental debris). The effects of speciation and diffusive transport of condensing constituents are not well defined in models of fallout formation. Previously we reported observations of diffuse micrometer scale layers enriched in Na, Fe, Ca, and 235U, and depleted in Al and Ti, at the interfaces of agglomerated fallout objects. Here, we derive the timescales of uranium mass transport in such fallout as it cools from 2500 K to 1500 K by applying a 1-dimensional planar diffusion model to the observed 235U/30Si variation at the interfaces. By modeling the thermal transport between the fireball and the carrier materials, the time of mass transport is calculated to be <0.6 s, <1 s, <2 s, and <3.5 s for fireball yields of 0.1 kt, 1 kt, 10 kt, and 100 kt respectively. Based on the calculated times of mass transport, a maximum temperature of deposition of uranium onto the carrier material of ∼2200 K is inferred (1σ uncertainty of ∼200 K). We also determine that the occurrence of micrometer scale layers of material enriched in relatively volatile Na-species as well as more refractory Ca-species provides evidence for an oxygen-rich fireball based on the vapor pressure of the two species under oxidizing conditions. These results represent the first application of diffusion-based modeling to derive material transport, thermal environments, and oxidation-speciation in near-surface nuclear detonation environments.
Energy Technology Data Exchange (ETDEWEB)
Cartier, J
2006-04-15
This thesis focuses on mathematical analysis, numerical resolution and modelling of the transport equations. First of all, we deal with numerical approximation of the solution of the transport equations by using a mixed-hybrid scheme. We derive and study a mixed formulation of the transport equation, then we analyse the related variational problem and present the discretization and the main properties of the scheme. We particularly pay attention to the behavior of the scheme and we show its efficiency in the diffusion limit (when the mean free path is small in comparison with the characteristic length of the physical domain). We present academical benchmarks in order to compare our scheme with other methods in many physical configurations and validate our method on analytical test cases. Unstructured and very distorted meshes are used to validate our scheme. The second part of this thesis deals with two transport problems. The first one is devoted to the study of diffusion due to boundary conditions in a transport problem between two plane plates. The second one consists in modelling and simulating radiative transfer phenomenon in case of the industrial context of inertial confinement fusion. (author)
Beznoussenko, Galina V; Parashuraman, Seetharaman; Rizzo, Riccardo; Polishchuk, Roman; Martella, Oliviano; Di Giandomenico, Daniele; Fusella, Aurora; Spaar, Alexander; Sallese, Michele; Capestrano, Maria Grazia; Pavelka, Margit; Vos, Matthijn R; Rikers, Yuri GM; Helms, Volkhard; Mironov, Alexandre A; Luini, Alberto
2014-01-01
The mechanism of transport through the Golgi complex is not completely understood, insofar as no single transport mechanism appears to account for all of the observations. Here, we compare the transport of soluble secretory proteins (albumin and α1-antitrypsin) with that of supramolecular cargoes (e.g., procollagen) that are proposed to traverse the Golgi by compartment progression–maturation. We show that these soluble proteins traverse the Golgi much faster than procollagen while moving through the same stack. Moreover, we present kinetic and morphological observations that indicate that albumin transport occurs by diffusion via intercisternal continuities. These data provide evidence for a transport mechanism that applies to a major class of secretory proteins and indicate the co-existence of multiple intra-Golgi trafficking modes. DOI: http://dx.doi.org/10.7554/eLife.02009.001 PMID:24867214
A semi-analytical method for simulating matrix diffusion in numerical transport models.
Falta, Ronald W; Wang, Wenwen
2017-02-01
A semi-analytical approximation for transient matrix diffusion is developed for use in numerical contaminant transport simulators. This method is an adaptation and extension of the heat conduction method of Vinsome and Westerveld (1980) used to simulate heat losses during thermally enhanced oil recovery. The semi-analytical method is used in place of discretization of the low permeability materials, and it represents the concentration profile in the low permeability materials with a fitting function that is adjusted in each element at each time-step. The resulting matrix diffusion fluxes are added to the numerical model as linear concentration-dependent source/sink terms. Since only the high permeability zones need to be discretized, the numerical formulation is extremely efficient compared to traditional approaches that require discretization of both the high and low permeability zones. The semi-analytical method compares favorably with the analytical solution for transient one-dimensional diffusion with first order decay, with a two-layer aquifer/aquitard solution, with the solution for transport in a fracture with matrix diffusion and decay, and with a fully numerical solution for transport in a thin sand zone bounded by clay with variable decay rates. Copyright © 2017 Elsevier B.V. All rights reserved.
Statistical properties of the neoclassical radial diffusion in a tokamak equilibrium
Energy Technology Data Exchange (ETDEWEB)
Maluckov, A. [Department of Fusion Science, Graduate Univ. for Advanced Studies, Toki, Gifu (Japan); Nakajima, N.; Okamoto, M.; Murakami, S.; Kanno, R. [National Inst. for Fusion Science, Toki, Gifu (Japan)
2001-04-01
The statistical properties of the neoclassical radial diffusion are confirmed through direct comparison with a Wiener process by the numerical evaluations of the cumulant, diffusion and autocorrelation coefficients. Within the neoclassical framework the origin of stochasticity exists only in velocity space. It is characterized by the stationary, subdiffusive, uniform and Markov process. Through the drift motion of particle guiding centers, the stochasticity in velocity space leads to that in configuration space, i.e., the radial diffusion. It is shown that such a radial diffusion develops as an approximately Wiener process, i.e. the statistically non-stationary, normal diffusive, Gaussian, and Markov process in the asymptotic time region. (author)
Analysis on the moment method for determining the moisture transport properties in porous media
International Nuclear Information System (INIS)
Wang, B.X.; Fang, Z.H.
1987-01-01
The authors discuss a new unsteady-state method proposed for determining the moisture transport properties in wet porous media. It is based on measurement of the change in moment of gravity caused by the moisture migration. In addition to its high-speed performance, this method may get rid of the difficulty in determination of a changing moisture content or moisture distribution. On this basis, two particular procedures are contrived: a constant heat source method for determining the thermal mass diffusivity and an instantaneous moisture source method for determining the moisture diffusivity
Transport and diffusion climatology of the US Atlantic and Gulf coasts
International Nuclear Information System (INIS)
Raynor, G.S.; Hayes, J.V.
1980-01-01
This study is part of a larger study of coastal meteorology and diffusion and was planned to assist in site selection of energy facilities by describing the transport and diffusion climatology of the United States east and Gulf coasts in as much detail as can be extracted from readily available meteorological data. The area covered in this study is the United States east and Gulf coasts from Maine to Texas. The region studied is all within the coastal plain and is generally characterized by flat beaches and very gentle slopes inland except in New England, where the coast is more rugged and the terrain hilly close to the sea. Meteorological variables of primary concern in this study are those which govern or influence transport and diffusion of airborne gases and particles. The most important are wind direction and speed and some measure of diffusive capacity such as turbulence, gustiness or lapse rate. Eight stations were chosen to give four pairs for comparison between a coastal station and another somewhat farther inland. The pairs are Boston and Bedford, Massachusetts; Belmar and Lakehurst, New Jersey; Cape Kennedy and Orlando, Florida; and Galveston and Houston, Texas. The same years of data were obtained for both stations in each pair. Results of selected examples are presented. The frequency of calms and of winds in the three sectors relative to the coastline is reported for the 25 coastal stations from Portland, Maine (PWM) to Brownsville, Texas (BRO). Differences between day and night in wind direction distribution are shown for six selected stations. The frequency of the five diffusion rating classes at the same coastal stations during onshore winds is also shown. Differences in dffusion conditions between day and night at six selected stations are given. The results obtained were arranged for easy use with diffusion models in which the primary meteorological inputs are wind speed and measures of lateral and vertical diffusion
Diffuser Design for Marine Outfalls in Areas with Strong Currents, High waves and Sediment Transport
DEFF Research Database (Denmark)
Larsen, Torben
1995-01-01
The design of marine outfalls is often based on environmental criteria for a minimum initial dilution. Accordingly advanced diffuser arrangement are designed to fulfil these requirements. A large number of examples of malfunction and blocking in sea outfalls have occurred around the world...... as a result of this uncompromising consent to environmental demands. Two examples of unconventional design are given in this paper. Both cases involved risk of blockage of the diffuser section because of wave and current induced sediment transport The paper also discusses how acceptable far field dilution...
Fourno, A.; Grenier, C.; Benabderrahmane, H.
2003-04-01
Modeling flow and transport in natural fractured media is a difficult issue due among others to the complexity of the system, the particularities of the geometrical features, the strong parameter value contrasts between the fracture zones (flow zones) and the matrix zones (no flow zones). This lead to the development of dedicated tools like for instance discrete fracture network models (DFN). We follow here another line applicable for classical continuous modeling codes. The fracture network is not meshed here but presence of fractures is taken into account by means of continuous heterogeneous fields (permeability, porosity, head, velocity, concentration ...). This line, followed by different authors, is referred as smeared fracture approach and presents the following advantages: the approach is very versatile because no dedicated spatial discretization effort is required (we use a basic regular mesh, simulations can be done on a rough mesh saving computer time). This makes this kind of approach very promising for taking heterogeneity of properties as well as uncertainties into account within a Monte Carlo framework for instance. Furthermore, the geometry of the matrix blocks where transfers proceed by diffusion is fully taken into account contrary to classical simplified 1D approach for instance. Nevertheless continuous heterogeneous field representation of a fractured medium requires a homogenization process at the scale of the mesh considered. Literature proves that this step of homogenization for transport is still a challenging task. Consequently, the level precision of the results has to be estimated. We precedently proposed a new approach dedicated to Mixed and Hybrid Finite Element approach. This numerical scheme is very interesting for such highly heterogeneous media and in particular guaranties exact conservation of mass flow for each mesh leading to good transport results. We developed a smeared fractures approach to model flow and transport limited to
Transport properties of polycrystalline boron doped diamond
Energy Technology Data Exchange (ETDEWEB)
Oliveira, J.R. de [Instituto Nacional de Pesquisas Espaciais, INPE/LAS, S.J. Campos, SP 12227-010 (Brazil); Berengue, O.M. [Universidade Estadual Paulista, UNESP Departamento de Física, Guaratinguetá 12.516-410 (Brazil); Moro, J. [Instituto Federal de Educação, Ciência e Tecnologia de São Paulo, Bragança Paulista 12929-600 (Brazil); Ferreira, N.G. [Instituto Nacional de Pesquisas Espaciais, INPE/LAS, S.J. Campos, SP 12227-010 (Brazil); Chiquito, A.J. [Universidade Federal de São Carlos, Departamento de Física, São Carlos 13565-905 (Brazil); Baldan, M.R., E-mail: baldan@las.inpe.br [Instituto Nacional de Pesquisas Espaciais, INPE/LAS, S.J. Campos, SP 12227-010 (Brazil)
2014-08-30
Highlights: • Synthetic boron doped diamond films were grown by hot filament chemical vapor deposition. • We characterized the films by hall effects as a function of temperature and magnetic field. • The resistivity was investigated. • The conduction mechanism was dominated by variable range hopping (VRH). - Abstract: The influence of doping level in the electronic conductivity and resistivity properties of synthetic diamond films grown by hot filament chemical vapor deposition (HFCVD) was investigated. Eight different doping level concentrations varied from 500 to 30,000 ppm were considered. The polycrystalline morphology observed by scanning electron microscopy and Raman spectra was strongly affected by the addition of boron. The electric characterization by Hall effect as a function of temperature and magnetic field showed that at sufficiently low temperatures, electrical conduction is dominated by variable range hopping (VRH) conducting process. The resistivity was also investigated by temperature-dependent transport measurements in order to investigate the conduction mechanism in the doped samples. The samples exhibited the VRH (m = 1/4) mechanism in the temperature range from 77 to 300 K. The interface between metal, and our HFCVD diamond was also investigated for the lower doped samples.
Convective and diffusive effects on particle transport in asymmetric periodic capillaries.
Directory of Open Access Journals (Sweden)
Nazmul Islam
Full Text Available We present here results of a theoretical investigation of particle transport in longitudinally asymmetric but axially symmetric capillaries, allowing for the influence of both diffusion and convection. In this study we have focused attention primarily on characterizing the influence of tube geometry and applied hydraulic pressure on the magnitude, direction and rate of transport of particles in axi-symmetric, saw-tooth shaped tubes. Three initial value problems are considered. The first involves the evolution of a fixed number of particles initially confined to a central wave-section. The second involves the evolution of the same initial state but including an ongoing production of particles in the central wave-section. The third involves the evolution of particles a fully laden tube. Based on a physical model of convective-diffusive transport, assuming an underlying oscillatory fluid velocity field that is unaffected by the presence of the particles, we find that transport rates and even net transport directions depend critically on the design specifics, such as tube geometry, flow rate, initial particle configuration and whether or not particles are continuously introduced. The second transient scenario is qualitatively independent of the details of how particles are generated. In the third scenario there is no net transport. As the study is fundamental in nature, our findings could engender greater understanding of practical systems.
Zhao, Yongliang; Feng, Yanhui; Zhang, Xinxin
2016-09-06
The adsorption and diffusion of the CO2-CH4 mixture in coal and the underlying mechanisms significantly affect the design and operation of any CO2-enhanced coal-bed methane recovery (CO2-ECBM) project. In this study, bituminous coal was fabricated based on the Wiser molecular model and its ultramicroporous parameters were evaluated; molecular simulations were established through Grand Canonical Monte Carlo (GCMC) and Molecular Dynamic (MD) methods to study the effects of temperature, pressure, and species bulk mole fraction on the adsorption isotherms, adsorption selectivity, three distinct diffusion coefficients, and diffusivity selectivity of the binary mixture in the coal ultramicropores. It turns out that the absolute adsorption amount of each species in the mixture decreases as temperature increases, but increases as its own bulk mole fraction increases. The self-, corrected, and transport diffusion coefficients of pure CO2 and pure CH4 all increase as temperature or/and their own bulk mole fractions increase. Compared to CH4, the adsorption and diffusion of CO2 are preferential in the coal ultramicropores. Adsorption selectivity and diffusivity selectivity were simultaneously employed to reveal that the optimal injection depth for CO2-ECBM is 800-1000 m at 308-323 K temperature and 8.0-10.0 MPa.
Carbon dioxide sequestration: Modeling the diffusive and convective transport under a CO2 cap
Allen, Rebecca
2012-01-01
A rise in carbon dioxide levels from industrial emissions is contributing to the greenhouse effect and global warming. CO2 sequestration in saline aquifers is a strategy to reduce atmospheric CO2 levels. Scientists and researchers rely on numerical simulators to predict CO2 storage by modeling the fluid transport behaviour. Studies have shown that after CO2 is injected into a saline aquifer, undissolved CO2 rises due to buoyant forces and will spread laterally away from the injection site under an area of low permeability. CO2 from this ‘capped\\' region diffuses into the fluid underlying it, and the resulting CO2-fluid mixture increases in density. This increase in density leads to gravity-driven convection. Accordingly, diffusive-convective transport is important to model since it predicts an enhanced storage capacity of the saline aquifer. This work incorporates the diffusive and convective transport processes into the transport modeling equation, and uses a self-generated code. Discretization of the domain is done with a cell-centered finite difference method. Cases are set up using similar parameters from published literature in order to compare results. Enhanced storage capacity is predicted in this work, similar to work done by others. A difference in the onset of convective transport between this work and published results is noticed and discussed in this paper. A sensitivity analysis is performed on the density model used in this work, and on the diffusivity value assumed. The analysis shows that the density model and diffusivity value is a key component on simulation results. Also, perturbations are added to porosity and permeability in order to see the effect of perturbations on the onset of convection, and results agree with similar findings by others. This work provides a basis for studying other cases, such as the impact of heterogeneity on the diffusion-convective transport. An extension of this work may involve the use of an equation of state to
Zhu, Shen; Su, Ching-Hua; Li, C.; Lin, B.; Ben, H.; Scripa, R. N.; Lehoczky, S. L.; Curreri, Peter A. (Technical Monitor)
2002-01-01
Tellurium is an element for many II-VI and I-III-VI(sub 2) compounds that are useful materials for fabricating many devises. In the melt growth techniques, the thermal properties of the molten phase are important parameter for controlling growth process to improve semiconducting crystal quality. In this study, thermal diffusivity of molten tellurium has been measured by a laser flash method in the temperature range from 500 C to 900 C. A pulsed laser with 1064 nm wavelength is focused on one side of the measured sample. The thermal diffusivity can be estimated from the temperature transient at the other side of the sample. A numerical simulation based on the thermal transport process has been also performed. By numerically fitting the experimental results, both the thermal conductivity and heat capacity can be derived. A relaxation phenomenon, which shows a slow drift of the measured thermal conductivity toward the equilibrium value after cooling of the sample, was observed for the first time. The error analysis and the comparison of the results to published data measured by other techniques will be discussed in the presentation.
Transport properties of doped BICUVOX ceramics
Directory of Open Access Journals (Sweden)
Yaremchenko, A. A.
1999-12-01
Full Text Available Polycrystalline Bi2-xLaxV0.90Cu0.10O5.5-δ (x = 0, 0.10 and 0.20 and Bi1.90Pr0.10V0.90Cu0.10O5.5-δ were prepared by the standard ceramic- synthesis technique. The total electrical conductivity of Bi1.90La0.10V0.90Cu0.10O5.5-δ at temperatures above 500 K is slightly lower than undoped BICUVOX.10, but transport properties in the temperature range 370 - 450 K are similar. Doping BICUVOX. 10 with praseodymium led to the formation of impurity phases, and to both lower conductivity and thermal expansion of ceramic samples. Oxygen-ion transference numbers of phases with moderate rare-earth dopant content (x ≤ 0.10 vary in the range 0.90 - 0.99 at 780 - 910 K and decrease with increasing temperature. Thermal expansion coefficients calculated from the dilatometric data for Bi2-xLnxV0.90Cu0.10O5.5-δ ceramics are (16.1 - 18.0 x 10-6 K-1 at 730 - 1050 K.
Bi2-xLaxV0.90Cu0.10O5.5-δ (x = 0, 0.10 and 0.20 y Bi1.90Pr0.10V0.90Cu0.10O5.5-δ policristalinos fueron preparados por síntesis cerámica convencional. La conductividad eléctrica total de Bi2-xLaxV0.90Cu0.10O5.5-δ a temperaturas superiores a 500K es ligeramente menor que la correspondiente a BICUVOX.10 no dopada, pero las propiedades de transporte en el rango de temperaturas 370- 450K son similares. Dopando BICUVOX.10 con praseodimio produce la formación de fases secundarias y la reducción de la conductividad y la expansión térmica de las muestras cerámicas. El número de transporte del ión sin oxígeno de fases con un contenido en tierra rara moderado como dopante (x ≤ 0.10 varía en el rango 0.90-0.99 a 780-910k y disminuye con el aumento de la temperatura. Los coeficientes de expansión térmicos calculados a partir de los datos dilatométricos para cerámicas Bi2-xLnxV0.90Cu0.10O5.5-δ son (16.1 - 18.0 x 10-6 K-1 a 730 - 1050 K.
Resuspension of toxic aerosol using MATHEW--ADPIC wind field--transport and diffusion codes
International Nuclear Information System (INIS)
Porch, W.M.
1979-01-01
Computer codes have been written which estimate toxic aerosol resuspension based on computed deposition from a primary source, wind, and surface characteristics. The primary deposition pattern and the transport, diffusion, and redeposition of the resuspended toxic aerosol are calculated using a mass-consistent wind field model including topography (MATHEW) and a particle-in-cell diffusion and transport model (ADPIC) which were developed at LLL. The source term for resuspended toxic aerosol is determined by multiplying the total aerosol flux as a function of wind speed by the area of highest concentration and the fraction of suspended material estimated to be toxic. Preliminary calculations based on a test problem at the Nevada Test Site determined an hourly averaged maximum resuspension factor of 10 -4 for a 15 m/sec wind which is within an admittedly large range of resuspension factor measurements using experimental data
The Transport Equation in Optically Thick Media: Discussion of IMC and its Diffusion Limit
Energy Technology Data Exchange (ETDEWEB)
Szoke, A. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Brooks, E. D. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
2016-07-12
We discuss the limits of validity of the Implicit Monte Carlo (IMC) method for the transport of thermally emitted radiation. The weakened coupling between the radiation and material energy of the IMC method causes defects in handling problems with strong transients. We introduce an approach to asymptotic analysis for the transport equation that emphasizes the fact that the radiation and material temperatures are always different in time-dependent problems, and we use it to show that IMC does not produce the correct diffusion limit. As this is a defect of IMC in the continuous equations, no improvement to its discretization can remedy it.
Diffusive transport in Stokeslet flow and its application to plankton ecology
DEFF Research Database (Denmark)
Thygesen, Uffe Høgsbro; Kiørboe, Thomas
2006-01-01
In this paper we consider the advective/diffusive transport of a solute near a hovering zooplankter. We approximate the fluid flow with that of a Stokeslet, corresponding to the plankter exerting a point force on the water, and assume that the plankter acts as a point source for the transported...... solute, located at the same point as the force. We find an analytical expression in closed form for the steady-state concentration of the solute. We also discuss the situation where the plankter performs Brownian motion. Finally we apply the results to the courtship of the marine copepod Pseudocalanus...
Modeling cytoskeletal traffic: an interplay between passive diffusion and active transport.
Neri, Izaak; Kern, Norbert; Parmeggiani, Andrea
2013-03-01
We introduce the totally asymmetric simple exclusion process with Langmuir kinetics on a network as a microscopic model for active motor protein transport on the cytoskeleton, immersed in the diffusive cytoplasm. We discuss how the interplay between active transport along a network and infinite diffusion in a bulk reservoir leads to a heterogeneous matter distribution on various scales: we find three regimes for steady state transport, corresponding to the scale of the network, of individual segments, or local to sites. At low exchange rates strong density heterogeneities develop between different segments in the network. In this regime one has to consider the topological complexity of the whole network to describe transport. In contrast, at moderate exchange rates the transport through the network decouples, and the physics is determined by single segments and the local topology. At last, for very high exchange rates the homogeneous Langmuir process dominates the stationary state. We introduce effective rate diagrams for the network to identify these different regimes. Based on this method we develop an intuitive but generic picture of how the stationary state of excluded volume processes on complex networks can be understood in terms of the single-segment phase diagram.
A diffusive ink transport model for lipid dip-pen nanolithography.
Urtizberea, A; Hirtz, M
2015-10-14
Despite diverse applications, phospholipid membrane stacks generated by dip-pen nanolithography (DPN) still lack a thorough and systematic characterization that elucidates the whole ink transport process from writing to surface spreading, with the aim of better controlling the resulting feature size and resolution. We report a quantitative analysis and modeling of the dependence of lipid DPN features (area, height and volume) on dwell time and relative humidity. The ink flow rate increases with humidity in agreement with meniscus size growth, determining the overall feature size. The observed time dependence indicates the existence of a balance between surface spreading and the ink flow rate that promotes differences in concentration at the meniscus/substrate interface. Feature shape is controlled by the substrate surface energy. The results are analyzed within a modified model for the ink transport of diffusive inks. At any humidity the dependence of the area spread on the dwell time shows two diffusion regimes: at short dwell times growth is controlled by meniscus diffusion while at long dwell times surface diffusion governs the process. The critical point for the switch of regime depends on the humidity.
Energy Technology Data Exchange (ETDEWEB)
Strauss, R. D.; Engelbrecht, N. E.; Dunzlaff, P. [Center for Space Research, North-West University, Potchefstroom, 2522 (South Africa); Roux, J. A. le [Center for Space Plasma and Aeronomic Research, University of Alabama in Huntsville, Huntsville, AL 3585 (United States); Ruffolo, D., E-mail: dutoit.strauss@nwu.ac.za [Department of Physics, Faculty of Science, Mahidol University, Bangkok 10400 (Thailand)
2016-07-01
We investigate the transport of charged particles across magnetic discontinuities, focusing specifically on stream interfaces associated with co-rotating interaction regions in the solar wind. We argue that the magnetic field fluctuations perpendicular to the magnetic discontinuity, and usually also perpendicular to the mean magnetic field, are strongly damped in the vicinity of such a magnetic structure, leading to anisotropic perpendicular diffusion. Assuming that perpendicular diffusion arises from drifts in a turbulent magnetic field, we adopt a simplified approach to derive the relevant perpendicular diffusion coefficient. This approach, which we believe gives the correct principal dependences as expected from more elaborate calculations, allows us to investigate transport in different turbulent geometries, such as longitudinal compressional turbulence that may be present near the heliopause. Although highly dependent on the (possibly anisotropic) perpendicular length scales and turbulence levels, we generally find perpendicular diffusion to be strongly damped at magnetic discontinuities, which may in turn provide an explanation for the large particle gradients associated with these structures.
Energy Technology Data Exchange (ETDEWEB)
Hund, S J; Antaki, J F [Carnegie Mellon University, 700 Technology Dr., CMRI/PTC 4218, Pittsburgh, PA 15219 (United States)], E-mail: shund@andrew.cmu.edu, E-mail: antaki@andrew.cmu.edu
2009-10-21
Transport phenomena of platelets and white blood cells (WBCs) are fundamental to the processes of vascular disease and thrombosis. Unfortunately, the dilute volume occupied by these cells is not amenable to fluid-continuum modeling, and yet the cell count is large enough that modeling each individual cell is impractical for most applications. The most feasible option is to treat them as dilute species governed by convection and diffusion; however, this is further complicated by the role of the red blood cell (RBC) phase on the transport of these cells. We therefore propose an extended convection-diffusion (ECD) model based on the diffusive balance of a fictitious field potential, {psi}, that accounts for the gradients of both the dilute phase and the local hematocrit. The ECD model was applied to the flow of blood in a tube and between parallel plates in which a profile for the RBC concentration field was imposed and the resulting platelet concentration field predicted. Compared to prevailing enhanced-diffusion models that dispersed the platelet concentration field, the ECD model was able to simulate a near-wall platelet excess, as observed experimentally. The extension of the ECD model depends only on the ability to prescribe the hematocrit distribution, and therefore may be applied to a wide variety of geometries to investigate platelet-mediated vascular disease and device-related thrombosis.
International Nuclear Information System (INIS)
Hund, S J; Antaki, J F
2009-01-01
Transport phenomena of platelets and white blood cells (WBCs) are fundamental to the processes of vascular disease and thrombosis. Unfortunately, the dilute volume occupied by these cells is not amenable to fluid-continuum modeling, and yet the cell count is large enough that modeling each individual cell is impractical for most applications. The most feasible option is to treat them as dilute species governed by convection and diffusion; however, this is further complicated by the role of the red blood cell (RBC) phase on the transport of these cells. We therefore propose an extended convection-diffusion (ECD) model based on the diffusive balance of a fictitious field potential, Ψ, that accounts for the gradients of both the dilute phase and the local hematocrit. The ECD model was applied to the flow of blood in a tube and between parallel plates in which a profile for the RBC concentration field was imposed and the resulting platelet concentration field predicted. Compared to prevailing enhanced-diffusion models that dispersed the platelet concentration field, the ECD model was able to simulate a near-wall platelet excess, as observed experimentally. The extension of the ECD model depends only on the ability to prescribe the hematocrit distribution, and therefore may be applied to a wide variety of geometries to investigate platelet-mediated vascular disease and device-related thrombosis.
Modelling of neutron absorbers in high temperature reactors by combined transport diffusion methods
Fen, V.; Lebedev, M.; Sarytchev, V.; Scherer, W.
1992-01-01
Today, the neutron-physical description of strong neutron absorbing materials for control and shut-down of nuclear power plants is performed using combined transport and diffusion methods. Two of these approaches are described and compared in this paper. The method of equivalent cross-sections has been developed at the KFA-Jülich Institute for Safety Research and Reactor Technology (ISR) and was widely used for all german HTR reactor concepts. The Obninsk Institute for Nuclear Power Engineeri...
Ommen, van, H.C.
1988-01-01
A simple theory to predict groundwater quality upon contamination from diffuse sources was developed. It appeared that an analogy exists between the predominant transport phenomena and the reaction of a reservoir, in which perfect mixing takes place. Such an analogy enables a simple incorporation of physico-chemical processes (decomposition, adsorption), as was shown by an illustrative response of the quality of groundwater to an input of a radio-active decaying solute (and its decay...
Directory of Open Access Journals (Sweden)
Ku David N
2010-07-01
Full Text Available Abstract Background The finite volume solver Fluent (Lebanon, NH, USA is a computational fluid dynamics software employed to analyse biological mass-transport in the vasculature. A principal consideration for computational modelling of blood-side mass-transport is convection-diffusion discretisation scheme selection. Due to numerous discretisation schemes available when developing a mass-transport numerical model, the results obtained should either be validated against benchmark theoretical solutions or experimentally obtained results. Methods An idealised aneurysm model was selected for the experimental and computational mass-transport analysis of species concentration due to its well-defined recirculation region within the aneurysmal sac, allowing species concentration to vary slowly with time. The experimental results were obtained from fluid samples extracted from a glass aneurysm model, using the direct spectrophometric concentration measurement technique. The computational analysis was conducted using the four convection-diffusion discretisation schemes available to the Fluent user, including the First-Order Upwind, the Power Law, the Second-Order Upwind and the Quadratic Upstream Interpolation for Convective Kinetics (QUICK schemes. The fluid has a diffusivity of 3.125 × 10-10 m2/s in water, resulting in a Peclet number of 2,560,000, indicating strongly convection-dominated flow. Results The discretisation scheme applied to the solution of the convection-diffusion equation, for blood-side mass-transport within the vasculature, has a significant influence on the resultant species concentration field. The First-Order Upwind and the Power Law schemes produce similar results. The Second-Order Upwind and QUICK schemes also correlate well but differ considerably from the concentration contour plots of the First-Order Upwind and Power Law schemes. The computational results were then compared to the experimental findings. An average error of 140
Carroll, Gráinne T; Devereux, Paul D; Ku, David N; McGloughlin, Timothy M; Walsh, Michael T
2010-07-19
The finite volume solver Fluent (Lebanon, NH, USA) is a computational fluid dynamics software employed to analyse biological mass-transport in the vasculature. A principal consideration for computational modelling of blood-side mass-transport is convection-diffusion discretisation scheme selection. Due to numerous discretisation schemes available when developing a mass-transport numerical model, the results obtained should either be validated against benchmark theoretical solutions or experimentally obtained results. An idealised aneurysm model was selected for the experimental and computational mass-transport analysis of species concentration due to its well-defined recirculation region within the aneurysmal sac, allowing species concentration to vary slowly with time. The experimental results were obtained from fluid samples extracted from a glass aneurysm model, using the direct spectrophometric concentration measurement technique. The computational analysis was conducted using the four convection-diffusion discretisation schemes available to the Fluent user, including the First-Order Upwind, the Power Law, the Second-Order Upwind and the Quadratic Upstream Interpolation for Convective Kinetics (QUICK) schemes. The fluid has a diffusivity of 3.125 x 10-10 m2/s in water, resulting in a Peclet number of 2,560,000, indicating strongly convection-dominated flow. The discretisation scheme applied to the solution of the convection-diffusion equation, for blood-side mass-transport within the vasculature, has a significant influence on the resultant species concentration field. The First-Order Upwind and the Power Law schemes produce similar results. The Second-Order Upwind and QUICK schemes also correlate well but differ considerably from the concentration contour plots of the First-Order Upwind and Power Law schemes. The computational results were then compared to the experimental findings. An average error of 140% and 116% was demonstrated between the experimental
International Nuclear Information System (INIS)
Anderson, H.M.; Pietz, J.M.; Smith, D.M.
1984-01-01
Experimental radionuclide migration diffusion cell data have been collected as part of the WIPP Waste Package Performance Program. This data was collected under conditions approximating geologic isolation of a backfill barrier in a salt repository. The experiments are designed to aid in the evaluation of engineered backfill barriers. This paper describes a radionuclide transport model designed to aid interpreting experimental diffusion cell migration data and eventually to simulate the long-term effectiveness of the backfill barrier in a salt repository. The model is designed to test a variety of expressions representative of potential mechanisms for retardation within the backfill for the best-fit with experimental data. From the comparison, the aim is to select the appropriate mechanism from the host of potential mechanisms for retardation. The model employs a novel integral equation approach to the solution of the transport equation with nonlinear retardation terms. The solution technique used in this model is a semi-analytical, iterative method for the general nonlinear problem. It is felt the technique offers improved computational efficiency over comparable finite difference methods. Comparisons between experimental migration diffusion cell data and the model predictions are presented in this paper. Tentative conclusions concerning the importance of the retardation mechanism to radionuclide transport in the backfill barrier will be drawn. 8 references, 7 figures
Crowding and hopping in a protein’s diffusive transport on DNA
International Nuclear Information System (INIS)
Koslover, Elena F; Spakowitz, Andrew J; Díaz de la Rosa, Mario
2017-01-01
Diffusion is a ubiquitous phenomenon that impacts virtually all processes that involve random fluctuations, and as such, the foundational work of Smoluchowski has proven to be instrumental in addressing innumerable problems. Here, we focus on a critical biological problem that relies on diffusive transport and is analyzed using a probabilistic treatment originally developed by Smoluchowski. The search of a DNA binding protein for its specific target site is believed to rely on non-specific binding to DNA with transient hops along the chain. In this work, we address the impact of protein crowding along the DNA on the transport of a DNA-binding protein. The crowders dramatically alter the dynamics of the protein while bound to the DNA, resulting in single-file transport that is subdiffusive in nature. However, transient unbinding and hopping results in a long-time behavior (shown to be superdiffusive) that is qualitatively unaffected by the crowding on the DNA. Thus, hopping along the chain mitigates the role that protein crowding has in restricting the translocation dynamics along the chain. The superdiffusion coefficient is influenced by the quantitative values of the effective binding rate, which is influenced by protein crowding. We show that vacancy fraction and superdiffusion coefficient exhibits a non-monotonic relationship under many circumstances. We leverage analytical theory and dynamic Monte Carlo simulations to address this problem. With several additional contributions, the core of our modeling work adopts a reaction-diffusion framework that is based on Smoluchowski’s original work. (paper)
Fan, Niannian; Xie, Yushu; Nie, Ruihua
2017-10-01
The stochastic nature of bed load transport induces diffusion of sediment tracers, which is governed by the dynamics of their bulk behavior over time. By deploying both numerical simulations and flume experiments, the emergent particle diffusion regimes for both uniform and mixed tracer particles were studied and compared. For uniform particles, power-law-distributed resting times Tr produced super-, sub- or normal diffusion regimes for certain values of the tail exponent ν . Based on the assumption that heterogeneity in particle size leads to a power-law distribution of Tr , a completely different diffusion regime emerges in mixtures compared with those obtained from uniform particles with the same value of the tail exponent ν . Mixtures exhibited the same ballistic regime (the variance of travel distance grows as time squared) for different values of ν , and ballistic regimes for mixtures also emerged from several other tested models. Furthermore, our experimental results confirmed the ballistic regime; however, the decreasing number of tracked particles may result in apparent but deceptive sub-diffusion. We conclude that ballistic regimes for mixtures result from violations of the independent and identically distributed (i.i.d.) assumptions, attributing to downstream sorting processes.
CrN-Ag nanocomposite coatings: Control of lubricant transport by diffusion barriers
Energy Technology Data Exchange (ETDEWEB)
Papi, P.A. [Department of Materials Science and Engineering, Rensselaer Polytechnic Institute, Troy, NY 12180 (United States); Mulligan, C.P. [Department of Materials Science and Engineering, Rensselaer Polytechnic Institute, Troy, NY 12180 (United States); U.S. Army Armament Research Development and Engineering Center, Benet Laboratories, Watervliet, NY 12189 (United States); Gall, D., E-mail: galld@rpi.edu [Department of Materials Science and Engineering, Rensselaer Polytechnic Institute, Troy, NY 12180 (United States)
2012-12-01
1-{mu}m-thick self-lubricating CrN-Ag composite coatings containing 16 at.% Ag were deposited on Si substrates by reactive co-sputtering at T{sub s} = 400 Degree-Sign C, and were covered with CrN cap layers with a columnar microstructure and a thickness d = 0-1000 nm. Vacuum annealing at T{sub a} = 500 and 600 Degree-Sign C for 1 h causes Ag transport to the sample surface and the formation of Ag surface grains. Quantitative scanning electron microscopy and energy dispersive spectroscopy analyses show that increasing d from 0 to 10 to 100 nm for T{sub a} = 500 Degree-Sign C leads to a decrease in the areal density of Ag surface grains from 0.86 to 0.45 to 0.04 {mu}m{sup -2}, while their lateral size remains constant at 360 {+-} 60 nm. However, increasing T{sub a} to 600 Degree-Sign C causes a doubling of the Ag grain size, and a 4-30 times larger overall Ag transport. These results are explained by kinetic barriers for Ag diffusion through the porous cap layer with a porosity that decreases with increasing d, resulting in an effective activation barrier for Ag transport that increases from 0.78 eV in the absence of a cap layer to 0.89 eV for d = 10 nm and 1.07 eV for d = 30 nm. Auger electron spectroscopy depth profile analyses of annealed layers reveal no detectable Ag within the CrN cap layer and a uniform depletion of the Ag reservoir throughout the composite coating thickness, indicating unhindered Ag transport within the composite. The overall results show that a CrN diffusion barrier cap layer is an effective approach to control Ag lubricant transport to the surface of CrN-Ag composite coatings. - Highlights: Black-Right-Pointing-Pointer CrN-Ag composite coatings are capped with CrN diffusion barriers. Black-Right-Pointing-Pointer Ag diffuses to the surface during annealing at 500 or 600 Degree-Sign C. Black-Right-Pointing-Pointer The Ag transport is controlled by the cap thickness d = 0-1000 nm. Black-Right-Pointing-Pointer The activation energy for Ag
Chakraverty, S; Sahoo, B K; Rao, T D; Karunakar, P; Sapra, B K
2018-02-01
Modelling radon transport in the earth crust is a useful tool to investigate the changes in the geo-physical processes prior to earthquake event. Radon transport is modeled generally through the deterministic advection-diffusion equation. However, in order to determine the magnitudes of parameters governing these processes from experimental measurements, it is necessary to investigate the role of uncertainties in these parameters. Present paper investigates this aspect by combining the concept of interval uncertainties in transport parameters such as soil diffusivity, advection velocity etc, occurring in the radon transport equation as applied to soil matrix. The predictions made with interval arithmetic have been compared and discussed with the results of classical deterministic model. The practical applicability of the model is demonstrated through a case study involving radon flux measurements at the soil surface with an accumulator deployed in steady-state mode. It is possible to detect the presence of very low levels of advection processes by applying uncertainty bounds on the variations in the observed concentration data in the accumulator. The results are further discussed. Copyright © 2017 Elsevier Ltd. All rights reserved.
Thermal Transport in Porous Media with Application to Fuel Cell Diffusion Media and Metal Foams
Sadeghi, Ehsan
Transport phenomena in high porosity open-cell fibrous structures have been the focus of many recent industrial and academic investigations. Unique features of these structures such as relatively low cost, ultra-low density, high surface area to volume ratio, and the ability to mix the passing fluid make them excellent candidates for a variety of thermofluid applications including fuel cells, compact heat exchangers and cooling of microelectronics. This thesis contributes to improved understanding of thermal transport phenomena in fuel cell gas diffusion layers (GDLs) and metal foams and describes new experimental techniques and analytic models to characterize and predict effective transport properties. Heat transfer through the GDL is a key process in the design and operation of a proton exchange membrane (PEM) fuel cell. The analysis of this process requires determination of the effective thermal conductivity as well as the thermal contact resistance (TCR) associated with the interface between the GDL and adjacent surfaces/ layers. The effective thermal conductivity significantly differs in through-plane and in-plane directions due to anisotropy of the GDL micro-structure. Also, the high porosity of GDLs makes the contribution of TCR against the heat flow through the medium more pronounced. A test bed was designed and built to measure the thermal contact resistance and effective thermal conductivity in both through-plane and in-plane directions under vacuum and ambient conditions. The developed experimental program allows the separation of effective thermal conductivity and thermal contact resistance. For GDLs, measurements are performed under a wide range of compressive loads using Toray carbon paper samples. To study the effect of cyclic compression, which may happen during the operation of a fuel cell stack, measurements are performed on the thermal and structural properties of GDL at different loading-unloading cycles. The static compression measurements are
Electromagnetic, mechanical, and transport properties of composite materials
Pal, Rajinder
2012-01-01
Applications of Composite MaterialsElectromagnetic Properties of Composites: Static Electromagnetic Properties of CompositesElectrical Conductivity of CompositesDielectric Properties of CompositesMagnetic Properties of CompositesElectromagnetic Properties of Composites: General Treatment of Electromagnetic Phenomena in CompositesMaxwell Equations and the Generalized Conductivity PrincipleComplex Electromagnetic Properties of CompositesMechanical Properties of CompositesMechanical Properties of Dilute Particulate-Filled CompositesMechanical Properties of Concentrated Pore-Solid CompositesEffective Young's Modulus of Concentrated CompositesEffective Shear Modulus of Concentrated CompositesMechanical Properties of Concentrated Composites of Randomly Oriented Platelets Interfacial and Interphase Effects on Mechanical Properties of CompositesViscoelastic Behavior of CompositesTransport Properties of Composites: Heat Transfer in CompositesGeneral Introduction to Heat TransferFundamentals of Conductive Heat Transfer...
The Role of Diffusion in the Transport of Energetic Electrons during Solar Flares
Energy Technology Data Exchange (ETDEWEB)
Bian, Nicolas H.; Kontar, Eduard P. [School of Physics and Astronomy, University of Glasgow, Glasgow G12 8QQ, Scotland (United Kingdom); Emslie, A. Gordon, E-mail: nicolas.bian@glasgow.gla.ac.uk, E-mail: emslieg@wku.edu [Department of Physics and Astronomy, Western Kentucky University, Bowling Green, KY 42101 (United States)
2017-02-01
The transport of the energy contained in suprathermal electrons in solar flares plays a key role in our understanding of many aspects of flare physics, from the spatial distributions of hard X-ray emission and energy deposition in the ambient atmosphere to global energetics. Historically the transport of these particles has been largely treated through a deterministic approach, in which first-order secular energy loss to electrons in the ambient target is treated as the dominant effect, with second-order diffusive terms (in both energy and angle) generally being either treated as a small correction or even neglected. Here, we critically analyze this approach, and we show that spatial diffusion through pitch-angle scattering necessarily plays a very significant role in the transport of electrons. We further show that a satisfactory treatment of the diffusion process requires consideration of non-local effects, so that the electron flux depends not just on the local gradient of the electron distribution function but on the value of this gradient within an extended region encompassing a significant fraction of a mean free path. Our analysis applies generally to pitch-angle scattering by a variety of mechanisms, from Coulomb collisions to turbulent scattering. We further show that the spatial transport of electrons along the magnetic field of a flaring loop can be modeled rather effectively as a Continuous Time Random Walk with velocity-dependent probability distribution functions of jump sizes and occurrences, both of which can be expressed in terms of the scattering mean free path.
Brenner, Howard
2014-04-01
"Diffuse interface" theories for single-component fluids—dating back to van der Waals, Korteweg, Cahn-Hilliard, and many others—are currently based upon an ad hoc combination of thermodynamic principles (built largely upon Helmholtz's free-energy potential) and so-called “nonclassical” continuum-thermomechanical principles (built largely upon Newtonian mechanics), with the latter originating with the pioneering work of Dunn and Serrin [Arch. Ration. Mech. Anal. 88, 95 (1985)]. By introducing into the equation governing the transport of energy the notion of an interstitial work-flux contribution, above and beyond the usual Fourier heat-flux contribution, namely, jq = -k∇T, to the energy flux, Dunn and Serrin provided a rational continuum-thermomechanical basis for the presence of Korteweg stresses in the equation governing the transport of linear momentum in compressible fluids. Nevertheless, by their failing to recognize the existence and fundamental need for an independent volume transport equation [Brenner, Physica A 349, 11 (2005)]—especially for the roles played therein by the diffuse volume flux j v and the rate of production of volume πν at a point of the fluid continuum—we argue that diffuse interface theories for fluids stand today as being both ad hoc and incomplete owing to their failure to recognize the need for an independent volume transport equation for the case of compressible fluids. In contrast, we point out that bivelocity hydrodynamics, as it already exists [Brenner, Phys. Rev. E 86, 016307 (2012)], provides a rational, non-ad hoc, and comprehensive theory of diffuse interfaces, not only for single-component fluids, but also for certain classes of crystalline solids [Danielewski and Wierzba, J. Phase Equilib. Diffus. 26, 573 (2005)]. Furthermore, we provide not only what we believe to be the correct constitutive equation for the Korteweg stress in the class of fluids that are constitutively Newtonian in their rheological response
Diffusion and adhesion properties of Cu films on polyimide substrates
International Nuclear Information System (INIS)
Liang, T.X.; Liu, Y.Q.; Fu, Z.Q.; Luo, T.Y.; Zhang, K.Y.
2005-01-01
Copper thin films were prepared on polyimide (PI) substrates by physical vapor deposition (PVD) and chemical vapor deposition (CVD). Titanium nitride (TiN) diffusion barrier layers were deposited between the copper films and the PI substrates by PVD. Auger electron spectroscopy compositional depth profile showed that TiN barrier layer was very effective in preventing copper diffusion into PI substrate even after the Cu/TiN/PI samples were annealed at 300 deg. C for 5 h. For the as-deposited CVD-Cu/PI, CVD-Cu/TiN/PI, and as-deposited PVD-Cu/PI samples, the residual stress in Cu films was very small. Relatively larger residual stress existed in Cu films for PVD-Cu/TiN/PI samples. For PVD-Cu/TiN/PI samples, annealing can increase the peeling strength to the level observed without a diffusion barrier. The adhesion improvement of Cu films by annealing treatment can be attributed to lowering of the residual tensile stress in Cu films
Atomistic Force Field for Pyridinium-Based Ionic Liquids: Reliable Transport Properties
DEFF Research Database (Denmark)
Voroshylova, I. V.; Chaban, V. V.
2014-01-01
Reliable force field (FF) is a central issue in successful prediction of physical chemical properties via computer simulations. This work introduces refined FF parameters for six popular ionic liquids (ILs) of the pyridinium family (butylpyridinium tetrafluoroborate, bis(trifluoromethanesulfonyl)......Reliable force field (FF) is a central issue in successful prediction of physical chemical properties via computer simulations. This work introduces refined FF parameters for six popular ionic liquids (ILs) of the pyridinium family (butylpyridinium tetrafluoroborate, bis......(trifluoromethanesulfonyl)imide, dicyanamide, hexafluorophosphate, triflate, chloride). We elaborate a systematic procedure, which allows accounting for specific cationanion interactions in the liquid phase. Once these interactions are described accurately, all experimentally determined transport properties can be reproduced. We prove...... that three parameters per interaction site (atom diameter, depth of potential well, point electrostatic charge) provide a sufficient basis to predict thermodynamics (heat of vaporization, density), structure (radial distributions), and transport (diffusion, viscosity, conductivity) of ILs at room conditions...
Okhio, Cyril B.
1995-01-01
A theoretical and an experimental design study of subsonic flow through curved-wall annular diffusers is being carried out in order to establish the most pertinent design parameters for such devices and the implications of their application in the design of engine components in the aerospace industries. This investigation consists of solving numerically the full Navier Stokes and Continuity equations for the time-mean flow. Various models of turbulence are being evaluated for adoption throughout the study and comparisons would be made with experimental data where they exist. Assessment of diffuser performance based on the dissipated mechanical energy would also be made. The experimental work involves the application of Computer Aided Design software tool to the development of a suitable annular diffuser geometry and the subsequent downloading of such data to a CNC machine at Central State University. The results of the investigations are expected to indicate that more cost effective component design of such devices as effective component design of such devices as diffusers which normally contain complex flows can still be achieved. In this regard a review paper was accepted and presented at the First International Conference on High Speed Civil Transportation Research held at North Carolina A&T in December of 1994.
Rock-matrix diffusion in transport of salinity. Implementation in CONNECTFLOW
International Nuclear Information System (INIS)
Hoch, A.R.; Jackson, C.P.
2004-07-01
calculations were carried out for a Base Case without rock-matrix diffusion, but with the porosity taken to be all of the accessible porosity in the rock matrix, and for nine variants with different values of the rock-matrix diffusion parameters. In the calculations, piecewise linear interpolation was used for the residual pressure and the salinity, and piecewise constant interpolation was used for the groundwater density. Nodal quadrature helps to avoid so-called 'mass-matrix' ripples in the salinity resulting from the finite-element discretisation of the time derivative terms in the flow and transport equations. These changes make the numerical equations less non-linear and therefore easier to solve. In the sequential iteration scheme, at each time step: (i) the average density in each element is calculated from a suitable equation; (ii) the residual pressure at the end of the time step is calculated (using the calculated average density) from a discretised version of the steady-state flow equations; (iii) the salinity at the end of the time step is calculated from a discretised version of the salinity transport equation using the calculated average density and calculated flow. There are different variants of this scheme, in which a single cycle of the above calculations is carried out for each time step, or a fixed number of cycles is carried out, or the cycles are repeated until convergence is obtained for the non-linear equations at each time step. It was found that, for the realistic example, repeating the cycles until convergence was obtained required a small time step, leading to prohibitively long calculations. However, if the time-stepping scheme that involved only a single cycle for each time step was used, it was found to be possible to use much larger time steps, similar to those used in calculations for the model without rock-matrix diffusion. This scheme was therefore adopted for the calculations.With these changes, it proved to be possible to carry out
Computer program for calculating thermodynamic and transport properties of fluids
Hendricks, R. C.; Braon, A. K.; Peller, I. C.
1975-01-01
Computer code has been developed to provide thermodynamic and transport properties of liquid argon, carbon dioxide, carbon monoxide, fluorine, helium, methane, neon, nitrogen, oxygen, and parahydrogen. Equation of state and transport coefficients are updated and other fluids added as new material becomes available.
Transport Properties of some Conducting TCNQ-Salts
DEFF Research Database (Denmark)
Mortensen, Kell; Jacobsen, C. S.; Andersen, J. R.
1979-01-01
An experimental decomposition of the transport properties for organic transfer salts is attempted on the basis of conductivity and thermopower measurements. A decomposition is proposed on the compound: TMTSF-DMTCNQ. Furthermore some new transport data on the organic low-temperature conductor: HMTSF...
Temperature-dependent ionic conductivity and transport properties ...
Indian Academy of Sciences (India)
Administrator
with dc conductivity (σdc) for different LiClO4 weight fractions (p) related to transport dimensionality was also focused. The highest ionic ... Percolation; transport properties; VTF model; ionic conductivity; Williams–Landel–Ferry. 1. Introduction ..... thermodynamic interaction parameter and composites are thermodynamically ...
Tricoli, Ugo; Macdonald, Callum M.; Durduran, Turgut; Da Silva, Anabela; Markel, Vadim A.
2018-02-01
Diffuse correlation tomography (DCT) uses the electric-field temporal autocorrelation function to measure the mean-square displacement of light-scattering particles in a turbid medium over a given exposure time. The movement of blood particles is here estimated through a Brownian-motion-like model in contrast to ordered motion as in blood flow. The sensitivity kernel relating the measurable field correlation function to the mean-square displacement of the particles can be derived by applying a perturbative analysis to the correlation transport equation (CTE). We derive an analytical expression for the CTE sensitivity kernel in terms of the Green's function of the radiative transport equation, which describes the propagation of the intensity. We then evaluate the kernel numerically. The simulations demonstrate that, in the transport regime, the sensitivity kernel provides sharper spatial information about the medium as compared with the correlation diffusion approximation. Also, the use of the CTE allows one to explore some additional degrees of freedom in the data such as the collimation direction of sources and detectors. Our results can be used to improve the spatial resolution of DCT, in particular, with applications to blood flow imaging in regions where the Brownian motion is dominant.
Is there ballistic transport in metallic nano-objects? Ballistic versus diffusive contributions
International Nuclear Information System (INIS)
Garcia, N; Bai Ming; Lu Yonghua; Munoz, M; Cheng Hao; Levanyuk, A P
2007-01-01
When discussing the resistance of an atomic-or nanometre-size contact we should consider both its ballistic and its diffusive contributions. But there is a contribution of the leads to the resistance of the contact as well. In this context, the geometry and the roughness of the surfaces limiting the system will contribute to the resistance, and these contributions should be added to the ideal ballistic resistance of the nanocontact. We have calculated, for metallic materials, the serial resistance of the leads arising from the roughness, and our calculations show that the ohmic resistance is as important as the ballistic resistance of the constriction. The classical resistance is a lower limit to the quantum resistance of the leads. Many examples of earlier experiments show that the mean free path of the transport electrons is of the order of the size of the contacts or the leads. This is not compatible with the idea of ballistic transport. This result may put in serious difficulties the current, existing interpretation of experimental data in metals where only small serial resistances compared with the ballistic component of the total resistance have been taken into account. The two-dimensional electron gas (2DEG) is also discussed and the serial corrections appear to be smaller than for metals. Experiments with these last systems are proposed that may reveal new interesting aspects in the physics of ballistic and diffusive transport
Vectorization of transport and diffusion computations on the CDC Cyber 205
International Nuclear Information System (INIS)
Abu-Shumays, I.K.
1985-01-01
This work focuses on development and testing of alternative numerical methods and computational algorithms specifically designed for the vectorization of transport and diffusion computations on a Control Data Corporation (CDC) Cyber 205 vector computer. The first part of the report summarizes and compares two solution methods for the discrete ordinates approximation to the transport equation. Factors of 4 to 7 reduction in run times for certain large transport problems were achieved on a Cyber 205 as compared with run times on a CDC-7600. The second part of the paper deals with the solution of tridiagonal systems of linear equations which is a central part for several efficient numerical methods for multidimensional diffusion computations and which is also essential for fluid flow and other physics and engineering problems. Among the methods tested, a combined odd-even cyclic reduction and modified Cholesky factorization algorithm for solving linear symmetric positive definite tridiagonal systems is found to be the most effective for these systems on a Cyber 205. For large tridiagonal systems, computation with this algorithm is an order of magnitude faster on a Cyber 205 than computation with the best algorithm for tridiagonal systems on a CDC-7600
Is there ballistic transport in metallic nano-objects? Ballistic versus diffusive contributions
Energy Technology Data Exchange (ETDEWEB)
Garcia, N [Laboratorio de Fisica de Sistemas Pequenos y NanotecnologIa, Consejo Superior de Investigaciones CientIficas (CSIC), Madrid 28006 (Spain); Bai Ming [Laboratorio de Fisica de Sistemas Pequenos y NanotecnologIa, Consejo Superior de Investigaciones CientIficas (CSIC), Madrid 28006 (Spain); Lu Yonghua [Laboratorio de Fisica de Sistemas Pequenos y NanotecnologIa, Consejo Superior de Investigaciones CientIficas (CSIC), Madrid 28006 (Spain); Munoz, M [Laboratorio de Fisica de Sistemas Pequenos y NanotecnologIa, Consejo Superior de Investigaciones CientIficas (CSIC), Madrid 28006 (Spain); Cheng Hao [Laboratorio de Fisica de Sistemas Pequenos y NanotecnologIa, Consejo Superior de Investigaciones CientIficas (CSIC), Madrid 28006 (Spain); Levanyuk, A P [Fisintec Innovacion Tecnologica, Miraflores 65, Alcobendas, Madrid 28100 (Spain)
2007-01-10
When discussing the resistance of an atomic-or nanometre-size contact we should consider both its ballistic and its diffusive contributions. But there is a contribution of the leads to the resistance of the contact as well. In this context, the geometry and the roughness of the surfaces limiting the system will contribute to the resistance, and these contributions should be added to the ideal ballistic resistance of the nanocontact. We have calculated, for metallic materials, the serial resistance of the leads arising from the roughness, and our calculations show that the ohmic resistance is as important as the ballistic resistance of the constriction. The classical resistance is a lower limit to the quantum resistance of the leads. Many examples of earlier experiments show that the mean free path of the transport electrons is of the order of the size of the contacts or the leads. This is not compatible with the idea of ballistic transport. This result may put in serious difficulties the current, existing interpretation of experimental data in metals where only small serial resistances compared with the ballistic component of the total resistance have been taken into account. The two-dimensional electron gas (2DEG) is also discussed and the serial corrections appear to be smaller than for metals. Experiments with these last systems are proposed that may reveal new interesting aspects in the physics of ballistic and diffusive transport.
Diffusion properties of major white matter tracts in young, typically developing children.
Johnson, Ryan T; Yeatman, Jason D; Wandell, Brian A; Buonocore, Michael H; Amaral, David G; Nordahl, Christine Wu
2014-03-01
Brain development occurs rapidly during the first few years of life involving region-specific changes in both gray matter and white matter. Due to the inherent difficulties in acquiring magnetic resonance imaging data in young children, little is known about the properties of white matter in typically developing toddlers. In the context of an ongoing study of young children with autism spectrum disorder, we collected diffusion-weighted imaging data during natural nocturnal sleep in a sample of young (mean age=35months) typically developing male and female (n=41 and 25, respectively) children. Axial diffusivity, radial diffusivity, mean diffusivity and fractional anisotropy were measured at 99 points along the length of 18 major brain tracts. Influences of hemisphere, age, sex, and handedness were examined. We find that diffusion properties vary significantly along the length of the majority of tracks. We also identify hemispheric and sex differences in diffusion properties in several tracts. Finally, we find the relationship between age and diffusion parameters changes along the tract length illustrating variability in age-related white-matter development at the tract level. Copyright © 2013 Elsevier Inc. All rights reserved.
Mean-field diffusivities in passive scalar and magnetic transport in irrotational flows
Rädler, Karl-Heinz; Brandenburg, Axel; Del Sordo, Fabio; Rheinhardt, Matthias
2011-10-01
Certain aspects of the mean-field theory of turbulent passive scalar transport and of mean-field electrodynamics are considered with particular emphasis on aspects of compressible fluids. It is demonstrated that the total mean-field diffusivity for passive scalar transport in a compressible flow may well be smaller than the molecular diffusivity. This is in full analogy to an old finding regarding the magnetic mean-field diffusivity in an electrically conducting turbulently moving compressible fluid. These phenomena occur if the irrotational part of the motion dominates the vortical part, the Péclet or magnetic Reynolds number is not too large, and, in addition, the variation of the flow pattern is slow. For both the passive scalar and the magnetic cases several further analytical results on mean-field diffusivities and related quantities found within the second-order correlation approximation are presented, as well as numerical results obtained by the test-field method, which applies independently of this approximation. Particular attention is paid to nonlocal and noninstantaneous connections between the turbulence-caused terms and the mean fields. Two examples of irrotational flows, in which interesting phenomena in the above sense occur, are investigated in detail. In particular, it is demonstrated that the decay of a mean scalar in a compressible fluid under the influence of these flows can be much slower than without any flow, and can be strongly influenced by the so-called memory effect, that is, the fact that the relevant mean-field coefficients depend on the decay rates themselves.
Prakash, Muthuramalingam; Lemaire, Thibault; Di Tommaso, Devis; de Leeuw, Nora; Lewerenz, Marius; Caruel, Matthieu; Naili, Salah
2017-10-01
Water diffusion in the vicinity of hydroxyapatite (HAP) crystals is a key issue to describe biomineralization process. In this study, a configuration of parallel HAP platelets mimicking bone nanopores is proposed to characterize the nanoscopic transport properties of water molecules at HAP-water surface and interfaces using various potential models such as combination of the Core-Shell (CS) model, Lennard-Jones (LJ) potentials with SPC or SPC/E water models. When comparing all these potentials models, it appears that the core-shell potential for HAP together with the SPC/E water model more accurately predicts the diffusion properties of water near HAP surface. Moreover, we have been able to put into relief the possibility of observing hydroxyl (OH-) ion dissociation that modifies the water structure near the HAP surface.
On a nonlinear degenerate parabolic transport-diffusion equation with a discontinuous coefficient
Directory of Open Access Journals (Sweden)
John D. Towers
2002-10-01
Full Text Available We study the Cauchy problem for the nonlinear (possibly strongly degenerate parabolic transport-diffusion equation $$ partial_t u + partial_x (gamma(xf(u=partial_x^2 A(u, quad A'(cdotge 0, $$ where the coefficient $gamma(x$ is possibly discontinuous and $f(u$ is genuinely nonlinear, but not necessarily convex or concave. Existence of a weak solution is proved by passing to the limit as $varepsilondownarrow 0$ in a suitable sequence ${u_{varepsilon}}_{varepsilon>0}$ of smooth approximations solving the problem above with the transport flux $gamma(xf(cdot$ replaced by $gamma_{varepsilon}(xf(cdot$ and the diffusion function $A(cdot$ replaced by $A_{varepsilon}(cdot$, where $gamma_{varepsilon}(cdot$ is smooth and $A_{varepsilon}'(cdot>0$. The main technical challenge is to deal with the fact that the total variation $|u_{varepsilon}|_{BV}$ cannot be bounded uniformly in $varepsilon$, and hence one cannot derive directly strong convergence of ${u_{varepsilon}}_{varepsilon>0}$. In the purely hyperbolic case ($A'equiv 0$, where existence has already been established by a number of authors, all existence results to date have used a singular maolinebreak{}pping to overcome the lack of a variation bound. Here we derive instead strong convergence via a series of a priori (energy estimates that allow us to deduce convergence of the diffusion function and use the compensated compactness method to deal with the transport term. Submitted April 29, 2002. Published October 27, 2002. Math Subject Classifications: 35K65, 35D05, 35R05, 35L80 Key Words: Degenerate parabolic equation; nonconvex flux; weak solution; discontinuous coefficient; viscosity method; a priori estimates; compensated compactness
Directory of Open Access Journals (Sweden)
Loris Colombo
2017-12-01
Full Text Available The Italian law 152/2006 adopted the EU Water Framework Directive principles and delegated to the Regions the task of identifying areas subject to groundwater diffuse pollution. In the Lombardy Plain, the qualitative groundwater conditions are affected mainly by the presence of industries and anthropic activities. The aim of this work was to assess tetrachloroethylene (PCE diffuse pollution in the Milan Functional Urban Area (FUA, where chlorinated solvents are the main groundwater contaminants and the results of monitoring campaigns for the years 2003-2014 were collected in a dataset. For this purpose, a new methodology was implemented both in a deterministic and stochastic process. At first, hotspots were identified through Cluster Analysis (CA applied to concentration values collected in unconfined/confined aquifers (2003-14. Then, a numerical transport model was implemented to study the hotspot plume extension in reason to identify monitoring wells not affected by diffuse pollution but related to specific hotspot sources. Consequently, it was possible to erase these data from the whole initial dataset in order to have a new one containing only diffuse concentrations. Interpolating them through ordinary kriging, PCE iso-concentrations maps identified areas where values are over the Maximum Contaminant Level (1.1 μg/l, Italian Law 152/06. Considering descriptive statistics and iso-PCE concentration maps, a median PCE value estimation (10 μg/l was find as representative of PCE diffuse contamination Milan city. Moreover, a stochastic methodology was used in order to consider uncertainties due to unknown multiple-sources and environmental heterogeneity. The innovative approach gave some interesting solutions to point out areas where the contaminant mass release is higher and where high probability unknown sources can be found.
LED lamp or bulb with remote phosphor and diffuser configuration with enhanced scattering properties
Tong, Tao; Le Toquin, Ronan; Keller, Bernd; Tarsa, Eric; Youmans, Mark; Lowes, Theodore; Medendorp, Jr., Nicholas W; Van De Ven, Antony; Negley, Gerald
2014-11-11
An LED lamp or bulb is disclosed that comprises a light source, a heat sink structure and an optical cavity. The optical cavity comprises a phosphor carrier having a conversions material and arranged over an opening to the cavity. The phosphor carrier comprises a thermally conductive transparent material and is thermally coupled to the heat sink structure. An LED based light source is mounted in the optical cavity remote to the phosphor carrier with light from the light source passing through the phosphor carrier. A diffuser dome is included that is mounted over the optical cavity, with light from the optical cavity passing through the diffuser dome. The properties of the diffuser, such as geometry, scattering properties of the scattering layer, surface roughness or smoothness, and spatial distribution of the scattering layer properties may be used to control various lamp properties such as color uniformity and light intensity distribution as a function of viewing angle.
Fractal model of anomalous diffusion.
Gmachowski, Lech
2015-12-01
An equation of motion is derived from fractal analysis of the Brownian particle trajectory in which the asymptotic fractal dimension of the trajectory has a required value. The formula makes it possible to calculate the time dependence of the mean square displacement for both short and long periods when the molecule diffuses anomalously. The anomalous diffusion which occurs after long periods is characterized by two variables, the transport coefficient and the anomalous diffusion exponent. An explicit formula is derived for the transport coefficient, which is related to the diffusion constant, as dependent on the Brownian step time, and the anomalous diffusion exponent. The model makes it possible to deduce anomalous diffusion properties from experimental data obtained even for short time periods and to estimate the transport coefficient in systems for which the diffusion behavior has been investigated. The results were confirmed for both sub and super-diffusion.
Energy Technology Data Exchange (ETDEWEB)
Sachs, W. [Institut fuer Erdoel- und Erdgasforschung, Clausthal-Zellerfeld (Germany)
1998-12-31
Optimisation of gas production necessitates accurate knowledge of gas transport mechanisms. In view of the extreme temperatures, pressures, and permeability conditions of underground gas deposits, linear transfer of existing knowledge will be inappropriate. The author therefore uses a simple capillary bundle model with exemplary pressures, temperatures and permeabilities in order to assess the contribution of transport by diffusion. The diffusion coefficients, which are required for this and so far could not be measured under pressure, were determined by a new experimental method whose results will permit a better interpretation of the concentration dependence of the diffusion coefficient. The velocity of methane inflow and outflow in the water-filled pore space may provide knowledge on problems of gas storage in the pore space. (orig.) [Deutsch] Fuer den Foerderprozess und insbesondere seine Optimierung ist eine genaue Kenntnis der Transportmechanismen wesentlich. Unter den drastischen Bedingungen fuer Temperatur, Druck und Permeabilitaet tiefliegender Gas-Lagerstaetten mag die Uebertragung der bisherigen Vorstellungen ueber den Transport in der Lagerstaette zu einer unvollstaendigen Beschreibung fuehren. Unter Anwendung eines einfachen Kapillarbuendelmodells wird mit Beispielen fuer Druck, Temperatur und Permeabilitaet der moegliche Beitrag des Transports durch Diffusion abgeschaetzt. Zur Bestimmung der hierfuer notwendigen und bisher unter Druckbeaufschlagung nicht gemessenen Diffusionskoeffizienten wurde eine neue experimentelle Methode angewandt, deren Ergebnisse eine weiterfuehrende Interpretation der Konzentrationsabhaengigkeit des Diffusionskoeffizienten ermoeglichen. Auch fuer Fragestellungen der Speicherung von Gas im Porenraum kann die Geschwindigkeit der Ein- und Ausloesung von Methan im wasserhaltigen Porenraum von Interesse sein. (orig.)
Knudsen diffusion - The effect of small pore size and low gas pressure on gaseous transport in soil
Clifford, S. M.; Hillel, D.
1986-01-01
The analytical principles and applications of the theory of Knudsen diffusion are reviewed, with emphasis on gas transport in the soils of planetary bodies. Knudsen diffusion occurs when the mean free path of diffusing gas molecules surpasses the size of the pores through which diffusion proceeds. The process is then dominated by collisions with the pore walls. Computational techniques for deriving the Knudsen coefficient for soils with a nonreentrant cross-section shape are reviewed, along with methods of deriving a coefficient for soils which permit both Knudsen and bulk diffusion. Sample calculations for three pore-size distributions are provided to illustrate the decrease in transport efficiency with increasingly smaller soil pore sizes.
Changes in diffusion properties of biological tissues associated with mechanical strain
International Nuclear Information System (INIS)
Tanaka, Kenichiro; Imae, T.; Mima, Kazuo; Sekino, Masaki; Ohsaki, Hiroyuki; Ueno, Shogo
2007-01-01
Mechanical strain in biological tissues causes a change in the diffusion properties of water molecules. This paper proposes a method of estimating mechanical strain in biological tissues using diffusion magnetic resonance imaging (MRI). Measurements were carried out on uncompressed and compressed chicken skeletal muscles. A theoretical model of the diffusion of water molecules in muscle fibers was derived based on Tanner's equation. Diameter of the muscle fibers was estimated by fitting the model equation to the measured signals. Changes in the mean diffusivity (MD), the fractional anisotropy (FA), and diameter of the muscle fiber did not have any statistical significance. The intracellular diffusion coefficient (D int ) was changed by mechanical strain (p<.05). This method has potential applications in the quantitative evaluation of strain in biological tissues, a though it poses several technical challenges. (author)
Banisch, Ralf; Koltai, Péter
2017-03-01
Dynamical systems often exhibit the emergence of long-lived coherent sets, which are regions in state space that keep their geometric integrity to a high extent and thus play an important role in transport. In this article, we provide a method for extracting coherent sets from possibly sparse Lagrangian trajectory data. Our method can be seen as an extension of diffusion maps to trajectory space, and it allows us to construct "dynamical coordinates," which reveal the intrinsic low-dimensional organization of the data with respect to transport. The only a priori knowledge about the dynamics that we require is a locally valid notion of distance, which renders our method highly suitable for automated data analysis. We show convergence of our method to the analytic transfer operator framework of coherence in the infinite data limit and illustrate its potential on several two- and three-dimensional examples as well as real world data.
Mathematical modelling of transport of a non-diffusible indicator to estimate renal blood supply
International Nuclear Information System (INIS)
Gelfand, I.N.; Narkevich, V.Y.
1985-01-01
A new method is recommended to interpret the results in radionuclide studies of renal blood flow with the mathematical modelling of transport of a non-diffusible indicator in the blood vessels. The analytic proportions are ascertained between mean transit time of indicator, mean retention time (both at impulse influence and at occurence of any signal at the input) for different forms of transport function, and impulse-shaped retention function of the studied physiological system. By means of external measuring of radioactivity this allows to estimate the mean transit time of the indicator by the studied element of hemodynamics, an index, used in classically physiological studies. The recommended system of physiological indices describes the statistic and dynamic parameters of the vessel network in each kidney adequately. The use of this method showed its efficiency on principle in 7 healthy persons and in 4 patients with clinically manifest kidney diseases. (author)
Transport and diffusion of material quantities on propagating interfaces via level set methods
Adalsteinsson, D
2003-01-01
We develop theory and numerical algorithms to apply level set methods to problems involving the transport and diffusion of material quantities in a level set framework. Level set methods are computational techniques for tracking moving interfaces; they work by embedding the propagating interface as the zero level set of a higher dimensional function, and then approximate the solution of the resulting initial value partial differential equation using upwind finite difference schemes. The traditional level set method works in the trace space of the evolving interface, and hence disregards any parameterization in the interface description. Consequently, material quantities on the interface which themselves are transported under the interface motion are not easily handled in this framework. We develop model equations and algorithmic techniques to extend the level set method to include these problems. We demonstrate the accuracy of our approach through a series of test examples and convergence studies.
International Nuclear Information System (INIS)
Moraes, Pedro Gabriel B.; Leite, Michel C.A.; Barros, Ricardo C.
2013-01-01
In this work we developed a software to model and generate results in tables and graphs of one-dimensional neutron transport problems in multi-group formulation of energy. The numerical method we use to solve the problem of neutron diffusion is analytic, thus eliminating the truncation errors that appear in classical numerical methods, e.g., the method of finite differences. This numerical analytical method increases the computational efficiency, since they are not refined spatial discretization necessary because for any spatial discretization grids used, the numerical result generated for the same point of the domain remains unchanged unless the rounding errors of computational finite arithmetic. We chose to develop a computational application in MatLab platform for numerical computation and program interface is simple and easy with knobs. We consider important to model this neutron transport problem with a fixed source in the context of shielding calculations of radiation that protects the biosphere, and could be sensitive to ionizing radiation
Transport and diffusion of material quantities on propagating interfaces via level set methods
International Nuclear Information System (INIS)
Adalsteinsson, David; Sethian, J.A.
2003-01-01
We develop theory and numerical algorithms to apply level set methods to problems involving the transport and diffusion of material quantities in a level set framework. Level set methods are computational techniques for tracking moving interfaces; they work by embedding the propagating interface as the zero level set of a higher dimensional function, and then approximate the solution of the resulting initial value partial differential equation using upwind finite difference schemes. The traditional level set method works in the trace space of the evolving interface, and hence disregards any parameterization in the interface description. Consequently, material quantities on the interface which themselves are transported under the interface motion are not easily handled in this framework. We develop model equations and algorithmic techniques to extend the level set method to include these problems. We demonstrate the accuracy of our approach through a series of test examples and convergence studies
Mass and Momentum Transport in Microcavities for Diffusion-Dominant Cell Culture Applications
Yew, Alvin G.; Pinero, Daniel; Hsieh, Adam H.; Atencia, Javier
2012-01-01
For the informed design of microfluidic devices, it is important to understand transport phenomena at the microscale. This letter outlines an analytically-driven approach to the design of rectangular microcavities extending perpendicular to a perfusion microchannel for microfluidic cell culture devices. We present equations to estimate the spatial transition from advection- to diffusion-dominant transport inside cavities as a function of the geometry and flow conditions. We also estimate the time required for molecules, such as nutrients or drugs to travel from the microchannel to a given depth into the cavity. These analytical predictions can facilitate the rational design of microfluidic devices to optimize and maintain long-term, physiologically-based culture conditions with low fluid shear stress.
Prediction of solubility and diffusion properties of pesticides in polymers
DEFF Research Database (Denmark)
Suné, Nuria Muro
2006-01-01
Anvendelse af teknologier til kontrolleret frigivelse af et pesticid til omgivelserne har stort potentiale for den kemiske industri i forbindelse med produkter til landbrugssektoren. Denne teknologi muliggør en optimering af udskillelsen af et aktivt stof, samt en reduktion af de mulige skadelige...... påvirkninger stoffet måtte have på miljøet og mennesker. Evnen til at simulere og analysere den kontrollerede frigivelse/udskilning af et aktivt stof er meget anvendelig i produkt design fasen, hvor mange kombinationer af pesticider og polymerer testes for at opnå den ønskede tidsafhængige frigivelse...... stofferne i polymerblandingen beregnes. En model baseret på gruppebidragsprincippet er blevet valgt og videreudviklet, hvormed det er gjort muligt at inkludere komplekse stoffer som pesticider i opløslighedsberegningerne. Den prædiktive model for diffusion er baseret på 'free volume' diffusionsteorien, med...
Comolli, A.; Dentz, M.
2015-12-01
Solute transport in geological media is in general non-Fickian as it cannot be explained in terms of equivalent homogeneous media. This anomalous character can be traced back to the existence of multiscale heterogeneity and strong correlations within the medium. Here we investigate the impact of fast heterogeneous mass transfer properties as represented by a spatially varying retardation coefficient (mass exchange between mobile and immobile regions, linear sorption-desorption reactions, variable porosity). In order to estimate the effects of spatial correlation, and disorder distribution on the average transport, we consider 2D media characterized by complex multiscale geometries and point distributions of retardation of increasing heterogeneity. Within a Lagrangian framework, we coarse-grain the Langevin equation for the transport of solute particles due to advection and diffusion in the heterogeneous medium. The large-scale transport properties are derived within a stochastic modeling approach by ensemble averaging of the coarse-grained Langevin equation . This approach shows that the effective particle motion can be described by a coupled CTRW that is fully parametrized by the distribution of the retardation coefficient and the spatial medium organization. This allows for the explicit relation of the heterogeneous medium properties to observed anomalous transport in terms of solute dispersion, breakthrough curves and spatial concentration profiles.
Diffusive transport of energetic electrons in the solar corona: X-ray and radio diagnostics
Musset, S.; Kontar, E.; Vilmer, N.
2017-12-01
Solar flares are associated with efficient particule acceleration. Energetic electrons are diagnosed through X-ray and radio emissions produced as they interact in the solar atmosphere. Particle transport from the acceleration region to the emission sites has a crucial impact on the interpretation of particle emissions in the context of acceleration models, and remains one of the challenging topics in the field of high energy solar physics. In order to address the transport of flare accelerated electrons in the low corona, we used the imaging spectroscopy capabilities of the RHESSI spacecraft to analyze X-ray emissions during the 2004 May 21 flare. We show that non-thermal energetic electrons are trapped in the coronal part of the flaring loop. In the hypothesis of turbulent pitch-angle scattering of energetic electrons (Kontar et al, 2014), diffusive transport of energetic electrons can lead to a confinement of accelerated electrons in the coronal part of the loop. We show that this model can explain the X-ray observations with a scattering mean free path of the order of 108 cm, much smaller than the length of the whole loop. Such results are compared to the observation of the gyrosynchrotron emission of the same flare (Kuznetsov et al, 2015). The diffusive transport model can explain the radio observations with a scattering mean free path of the order or 107 cm. The presented combination of X-ray and radio diagnostics during a flare leads to the first estimate of the energy dependence of the scattering mean free path of energetic electrons in the low corona. This result is comparable with studies of the energy dependence of the scattering mean free path of electrons in the interplanetary medium.
Statistical properties of transport in plasma turbulence
DEFF Research Database (Denmark)
Naulin, V.; Garcia, O.E.; Nielsen, A.H.
2004-01-01
The statistical properties of the particle flux in different types of plasma turbulence models are numerically investigated using probability distribution functions (PDFs). The physics included in the models range from two-dimensional drift wave turbulence to three-dimensional MHD dynamics...
Investigation of electronic transport properties of some liquid transition metals
Patel, H. P.; Sonvane, Y. A.; Thakor, P. B.
2018-04-01
We investigated electronic transport properties of some liquid transition metals (V, Cr, Mn, Fe, Co and Pt) using Ziman formalism. Our parameter free model potential which is realized on ionic and atomic radius has been incorporated with the Hard Sphere Yukawa (HSY) reference system to study the electronic transport properties like electrical resistivity (ρ), thermal conductivity (σ) and thermo electrical power (Q). The screening effect on aforesaid properties has been studied by using different screening functions. The correlations of our results and others data with in addition experimental values are profoundly promising to the researchers working in this field. Also, we conclude that our newly constructed parameter free model potential is capable to explain the aforesaid electronic transport properties.
Energy Technology Data Exchange (ETDEWEB)
Pinchedez, K
1999-06-01
Parallel computing meets the ever-increasing requirements for neutronic computer code speed and accuracy. In this work, two different approaches have been considered. We first parallelized the sequential algorithm used by the neutronics code CRONOS developed at the French Atomic Energy Commission. The algorithm computes the dominant eigenvalue associated with PN simplified transport equations by a mixed finite element method. Several parallel algorithms have been developed on distributed memory machines. The performances of the parallel algorithms have been studied experimentally by implementation on a T3D Cray and theoretically by complexity models. A comparison of various parallel algorithms has confirmed the chosen implementations. We next applied a domain sub-division technique to the two-group diffusion Eigen problem. In the modal synthesis-based method, the global spectrum is determined from the partial spectra associated with sub-domains. Then the Eigen problem is expanded on a family composed, on the one hand, from eigenfunctions associated with the sub-domains and, on the other hand, from functions corresponding to the contribution from the interface between the sub-domains. For a 2-D homogeneous core, this modal method has been validated and its accuracy has been measured. (author)
Jämstorp, Erik; Strømme, Maria; Frenning, Göran
2011-10-01
A unique structure-function relationship investigation of mechanically strong geopolymer drug delivery vehicles for sustained release of potent substances is presented. The effect of in-synthesis water content on geopolymer pore structure and diffusive drug transport is investigated. Scanning electron microscopy, N2 gas adsorption, mercury intrusion porosimetry, compression strength test, drug permeation, and release experiments are performed. Effective diffusion coefficients are measured and compared with corresponding theoretical values as derived from pore size distribution and connectivity via pore-network modeling. By solely varying the in-synthesis water content, mesoporous and mechanically strong geopolymers with porosities of 8%-45% are obtained. Effective diffusion coefficients of the model drugs Saccharin and Zolpidem are observed to span two orders of magnitude (∼1.6-120 × 10(-8) cm(2) /s), comparing very well to theoretical estimations. The ability to predict drug permeation and release from geopolymers, and materials alike, allows future formulations to be tailored on a structural and chemical level for specific applications such as controlled drug delivery of highly potent substances. Copyright © 2011 Wiley-Liss, Inc.
CET89 - CHEMICAL EQUILIBRIUM WITH TRANSPORT PROPERTIES, 1989
Mcbride, B.
1994-01-01
Scientists and engineers need chemical equilibrium composition data to calculate the theoretical thermodynamic properties of a chemical system. This information is essential in the design and analysis of equipment such as compressors, turbines, nozzles, engines, shock tubes, heat exchangers, and chemical processing equipment. The substantial amount of numerical computation required to obtain equilibrium compositions and transport properties for complex chemical systems led scientists at NASA's Lewis Research Center to develop CET89, a program designed to calculate the thermodynamic and transport properties of these systems. CET89 is a general program which will calculate chemical equilibrium compositions and mixture properties for any chemical system with available thermodynamic data. Generally, mixtures may include condensed and gaseous products. CET89 performs the following operations: it 1) obtains chemical equilibrium compositions for assigned thermodynamic states, 2) calculates dilute-gas transport properties of complex chemical mixtures, 3) obtains Chapman-Jouguet detonation properties for gaseous species, 4) calculates incident and reflected shock properties in terms of assigned velocities, and 5) calculates theoretical rocket performance for both equilibrium and frozen compositions during expansion. The rocket performance function allows the option of assuming either a finite area or an infinite area combustor. CET89 accommodates problems involving up to 24 reactants, 20 elements, and 600 products (400 of which may be condensed). The program includes a library of thermodynamic and transport properties in the form of least squares coefficients for possible reaction products. It includes thermodynamic data for over 1300 gaseous and condensed species and transport data for 151 gases. The subroutines UTHERM and UTRAN convert thermodynamic and transport data to unformatted form for faster processing. The program conforms to the FORTRAN 77 standard, except for
Discontinuous diffusion synthetic acceleration for Sn transport on 2D arbitrary polygonal meshes
International Nuclear Information System (INIS)
Turcksin, Bruno; Ragusa, Jean C.
2014-01-01
In this paper, a Diffusion Synthetic Acceleration (DSA) technique applied to the S n radiation transport equation is developed using Piece-Wise Linear Discontinuous (PWLD) finite elements on arbitrary polygonal grids. The discretization of the DSA equations employs an Interior Penalty technique, as is classically done for the stabilization of the diffusion equation using discontinuous finite element approximations. The penalty method yields a system of linear equations that is Symmetric Positive Definite (SPD). Thus, solution techniques such as Preconditioned Conjugate Gradient (PCG) can be effectively employed. Algebraic MultiGrid (AMG) and Symmetric Gauss–Seidel (SGS) are employed as conjugate gradient preconditioners for the DSA system. AMG is shown to be significantly more efficient than SGS. Fourier analyses are carried out and we show that this discontinuous finite element DSA scheme is always stable and effective at reducing the spectral radius for iterative transport solves, even for grids with high-aspect ratio cells. Numerical results are presented for different grid types: quadrilateral, hexagonal, and polygonal grids as well as grids with local mesh adaptivity
Unsaturated Zone and Saturated Zone Transport Properties (U0100)
Energy Technology Data Exchange (ETDEWEB)
J. Conca
2000-12-20
This Analysis/Model Report (AMR) summarizes transport properties for the lower unsaturated zone hydrogeologic units and the saturated zone at Yucca Mountain and provides a summary of data from the Busted Butte Unsaturated Zone Transport Test (UZTT). The purpose of this report is to summarize the sorption and transport knowledge relevant to flow and transport in the units below Yucca Mountain and to provide backup documentation for the sorption parameters decided upon for each rock type. Because of the complexity of processes such as sorption, and because of the lack of direct data for many conditions that may be relevant for Yucca Mountain, data from systems outside of Yucca Mountain are also included. The data reported in this AMR will be used in Total System Performance Assessment (TSPA) calculations and as general scientific support for various Process Model Reports (PMRs) requiring knowledge of the transport properties of different materials. This report provides, but is not limited to, sorption coefficients and other relevant thermodynamic and transport properties for the radioisotopes of concern, especially neptunium (Np), plutonium (Pu), Uranium (U), technetium (Tc), iodine (I), and selenium (Se). The unsaturated-zone (UZ) transport properties in the vitric Calico Hills (CHv) are discussed, as are colloidal transport data based on the Busted Butte UZTT, the saturated tuff, and alluvium. These values were determined through expert elicitation, direct measurements, and data analysis. The transport parameters include information on interactions of the fractures and matrix. In addition, core matrix permeability data from the Busted Butte UZTT are summarized by both percent alteration and dispersion.
Unsaturated Zone and Saturated Zone Transport Properties (U0100)
International Nuclear Information System (INIS)
Conca, J.
2000-01-01
This Analysis/Model Report (AMR) summarizes transport properties for the lower unsaturated zone hydrogeologic units and the saturated zone at Yucca Mountain and provides a summary of data from the Busted Butte Unsaturated Zone Transport Test (UZTT). The purpose of this report is to summarize the sorption and transport knowledge relevant to flow and transport in the units below Yucca Mountain and to provide backup documentation for the sorption parameters decided upon for each rock type. Because of the complexity of processes such as sorption, and because of the lack of direct data for many conditions that may be relevant for Yucca Mountain, data from systems outside of Yucca Mountain are also included. The data reported in this AMR will be used in Total System Performance Assessment (TSPA) calculations and as general scientific support for various Process Model Reports (PMRs) requiring knowledge of the transport properties of different materials. This report provides, but is not limited to, sorption coefficients and other relevant thermodynamic and transport properties for the radioisotopes of concern, especially neptunium (Np), plutonium (Pu), Uranium (U), technetium (Tc), iodine (I), and selenium (Se). The unsaturated-zone (UZ) transport properties in the vitric Calico Hills (CHv) are discussed, as are colloidal transport data based on the Busted Butte UZTT, the saturated tuff, and alluvium. These values were determined through expert elicitation, direct measurements, and data analysis. The transport parameters include information on interactions of the fractures and matrix. In addition, core matrix permeability data from the Busted Butte UZTT are summarized by both percent alteration and dispersion
Mechanical and diffusion properties of refractory me--tal and alloy monocrystals
International Nuclear Information System (INIS)
Shinyaev, A.Ya.; Kopalejshvili, N.I.
1977-01-01
The temperature dependence of mechanical properties of single crystals Mo, W, Ta, Nb and of alloys Mo-Ta and Nb-Ta has been investigated from the point of view of diffusion processes. The curve of the dependence of the ultimate strength upon the temperature has shown four discontinuities corresponding to various stages of development of intercrystalline and volume diffusions. It is shown that for close-to-ideal solid solutions of Nb-Ta alloys the temperature dependence of the strength properties is the same as for pure metals. In case of appreciable deviations from ideal properties (system Mo-Ta), the drops in strength, due to volume diffusion, shift toward higher temperatures
A numerical model of non-equilibrium thermal plasmas. I. Transport properties
Zhang, Xiao-Ning; Li, He-Ping; Murphy, Anthony B.; Xia, Wei-Dong
2013-03-01
A self-consistent and complete numerical model for investigating the fundamental processes in a non-equilibrium thermal plasma system consists of the governing equations and the corresponding physical properties of the plasmas. In this paper, a new kinetic theory of the transport properties of two-temperature (2-T) plasmas, based on the solution of the Boltzmann equation using a modified Chapman-Enskog method, is presented. This work is motivated by the large discrepancies between the theories for the calculation of the transport properties of 2-T plasmas proposed by different authors in previous publications. In the present paper, the coupling between electrons and heavy species is taken into account, but reasonable simplifications are adopted, based on the physical fact that me/mh ≪ 1, where me and mh are, respectively, the masses of electrons and heavy species. A new set of formulas for the transport coefficients of 2-T plasmas is obtained. The new theory has important physical and practical advantages over previous approaches. In particular, the diffusion coefficients are complete and satisfy the mass conversation law due to the consideration of the coupling between electrons and heavy species. Moreover, this essential requirement is satisfied without increasing the complexity of the transport coefficient formulas. Expressions for the 2-T combined diffusion coefficients are obtained. The expressions for the transport coefficients can be reduced to the corresponding well-established expressions for plasmas in local thermodynamic equilibrium for the case in which the electron and heavy-species temperatures are equal.
Transport properties of mesoscopic graphene rings
International Nuclear Information System (INIS)
Xu, N.; Ding, J.W.; Wang, B.L.; Shi, D.N.; Sun, H.Q.
2012-01-01
Based on a recursive Green's function method, we investigate the conductance of mesoscopic graphene rings in the presence of disorder, in the limit of phase coherent transport. Two models of disorder are considered: edge disorder and surface disorder. Our simulations show that the conductance decreases exponentially with the edge disorder and the surface disorder. In the presence of flux, a clear Aharonov-Bohm conductance oscillation with the period Φ 0 (Φ 0 =h/e) is observed. The edge disorder and the surface disorder have no effect on the period of AB oscillation. The amplitudes of AB oscillations vary with gate voltage and flux, which is consistent with the previous results. Additionally, ballistic rectification and negative differential resistance are observed in I-V curves, with on/off characteristic.
Diffusive, Structural, Optical, and Electrical Properties of Defects in Semiconductors
Wagner, F E
2002-01-01
Electronic properties of semiconductors are extremely sensitive to defects and impurities that have localized electronic states with energy levels in the band gap of the semiconductor. Spectroscopic techniques like photoluminescence (PL), deep level transient spectroscopy (DLTS), or Hall effect, that are able to detect and characterize band gap states do not reveal direct information about their microscopic origin. To overcome this chemical "blindness", the present approach is to use radioactive isotopes as a tracer. Moreover, the recoil energies involved in $\\beta$ and $\\gamma$-decays can be used to create intrinsic isolated point defects (interstitials, vacancies) in a controlled way. A microscopic insight into the structure and the thermodynamic properties of complexes formed by interacting defects can be gained by detecting the hyperfine interaction between the nuclear moments of radioactive dopants and the electromagnetic fields present at the site of the radioactive nucleus. The understanding and the co...
Transport properties of CO2-bearing MgSiO3 melt at mantle conditions
Ghosh, D. B.; Karki, B. B.
2017-12-01
Carbon dioxide, generally considered as the second most abundant volatile component in silicate magmas, is expected to significantly influence various melt properties. In particular, our knowledge about its dynamical effects is lacking over most of the Earth's mantle pressure regime. Here we report the first-principles molecular dynamics results on the transport properties of carbonated MgSiO3 liquid under the conditions of mantle relevance. They show that dissolved CO2 systematically enhances the diffusion rates of all elements and the associated electrical conductivity and lowers the melt viscosity on average by factors of 1.5 to 3 over the pressure range considered. They also predict anomalous dynamical behavior - increasing diffusivity and conductivity, and decreasing viscosity with compression in the low pressure regime. We attempt to link the predicted transport coefficients to the microsocopic structural changes that occur in response to pressure and temperature. This anomaly and the concomitant increase of pressure and temperature with depth together make these transport coefficients vary modestly over extended portions of the mantle regime. It is possible that the melt electrical conductivity at conditions corresponding to the 410 and 660 km seismic discontinuities is at a detectable level by electromagnetic sounding observation. Also, the low melt viscosity values 0.2-0.5 Pa s at these depths and near the core-mantle boundary may imply high mobility of possible melts in these regions.
The effect of moiture transport and sorption hystersis on ionic multispecies diffusion in concrete
DEFF Research Database (Denmark)
Johannesson, Björn; Hosokawa, Y.; Yamada, K.
2008-01-01
by the charge character of the mixture of ionic constituents dissolved in pore solution. The hysteresis in sorption is modelled by an explicit ‘history’ dependent assumption. The key issue in this context is to divide the moisture transport into two parts, vapour and water transport, and describing the mass...... and tangential damping of the global system is ignorer in the equilibrium iteration obtaining a more computational economic modified Newton-Raphson scheme with good convergence properties. Numerical examples of the performance of the model are presented. The effect of hystersis in the sorption is shown to affect...
Diffusion or bulk flow: how plasmodesmata facilitate pre-phloem transport of assimilates.
Schulz, Alexander
2015-01-01
Assimilates synthesized in the mesophyll of mature leaves move along the pre-phloem transport pathway to the bundle sheath of the minor veins from which they are loaded into the phloem. The present review discusses the most probable driving force(s) for the pre-phloem pathway, diffusion down the concentration gradient or bulk flow along a pressure gradient. The driving force seems to depend on the mode of phloem loading. In a majority of plant species phloem loading is a thermodynamically active process, involving the activity of membrane transporters in the sieve-element companion cell complex. Since assimilate movement includes an apoplasmic step, this mode is called apoplasmic loading. Well established is also the polymer-trap loading mode, where the phloem-transport sugars are raffinose-family oligomers in herbaceous plants. Also this mode depends on the investment of energy, here for sugar oligomerization, and leads to a high sugar accumulation in the phloem, even though the phloem is not symplasmically isolated, but well coupled by plasmodesmata (PD). Hence the mode polymer-trap mode is also designated active symplasmic loading. For woody angiosperms and gymnosperms an alternate loading mode is currently matter of discussion, called passive symplasmic loading. Based on the limited material available, this review compares the different loading modes and suggests that diffusion is the driving force in apoplasmic loaders, while bulk flow plays an increasing role in plants having a continuous symplasmic pathway from mesophyll to sieve elements. Crucial for the driving force is the question where water enters the pre-phloem pathway. Surprisingly, the role of PD in water movement has not been addressed so far appropriately. Modeling of assimilate and water fluxes indicates that in symplasmic loaders a considerable part of water flux happens through the PD between bundle sheath and phloem.
Simultaneous measurements of transport and poroelastic properties of rocks.
Hasanov, Azar K; Prasad, Manika; Batzle, Michael L
2017-12-01
A novel laboratory apparatus has been developed for simultaneous measurements of transport and poroelastic rock properties. These transport and poroelastic properties at reservoir pressure and temperature conditions are required inputs for various geoscience applications, such as reservoir simulation, basin modeling, or modeling of pore pressure generation. Traditionally, the transport and poroelastic properties are measured separately using, for example, the oscillating pore pressure method to measure hydraulic transport properties, static strain measurements for elastic properties, and pore volumometry for storage capacity. In addition to time, the separate set of measurements require either aliquot cores or subjecting the same core to multiple pressure tests. We modified the oscillating pore pressure method to build an experimental setup, capable of measuring permeability, storage capacity, and pseudo-bulk modulus of rocks simultaneously. We present here the test method, calibration measurements (capillary tube), and sample measurements (sandstone) of permeability and storage capacity at reservoir conditions. We establish that hydraulically measured storage capacities were overestimated by an order of magnitude when compared to elastically derived ones. Our concurrent measurement of elastic properties during the hydraulic experiment provides an independent constraint on storage capacity.
Transport Properties in the TJ-II Flexible Heliac
International Nuclear Information System (INIS)
Castejon, F.; Ascasibar, E.; Alejaldre, C.; Alonso, J.; Almoguera, L.; Baciero, A.; Balbin, R.; Blanco, E.; Blaumoser, M.; Botija, J.; Branas, B.; Cappa, A.; Carrasco, R.; Cepero, J.R.; Doncel, J.; Eguilior, S.; Estrada, T.; Fernandez, A.; Fuentes, C.; Garcia, A.
2003-01-01
TJ-II flexibility is exploited to perform an investigation on the transport properties of this device. Rotational transform can be varied in a wide range, which allows one to introduce low order rationals and to study their effect on transport. On the other hand, confinement properties can be studied at very different rotational transform values and for different values of magnetic shear: Experiments on influence of the magnetic shear on confinement are reported. Plasma potential profiles have been recently measured in some configurations up to the plasma core with the Heavy Ion Beam Probe (HIBP) diagnostic and the electric field values measured in low-density plasmas are consistent with neoclassical calculations near the plasma core. Plasma edge turbulent transport has been studied in configurations that are marginally stable due to decreased magnetic well. Results show a dynamical coupling between gradients and turbulent transport
Jinuntuya, Fontip; Whiteley, Michael; Chen, Rui; Fly, Ashley
2018-02-01
The Gas Diffusion Layer (GDL) of a Polymer Electrolyte Membrane Fuel Cell (PEMFC) plays a crucial role in overall cell performance. It is responsible for the dissemination of reactant gasses from the gas supply channels to the reactant sites at the Catalyst Layer (CL), and the adequate removal of product water from reactant sites back to the gas channels. Existing research into water transport in GDLs has been simplified to 2D estimations of GDL structures or use virtual stochastic models. This work uses X-ray computed tomography (XCT) to reconstruct three types of GDL in a model. These models are then analysed via Lattice Boltzmann methods to understand the water transport behaviours under differing contact angles and pressure differences. In this study, the three GDL samples were tested over the contact angles of 60°, 80°, 90°, 100°, 120° and 140° under applied pressure differences of 5 kPa, 10 kPa and 15 kPa. By varying the contact angle and pressure difference, it was found that the transition between stable displacement and capillary fingering is not a gradual process. Hydrophilic contact angles in the region of 60°<θ < 90° showed stable displacement properties, whereas contact angles in the region of 100°<θ < 140° displayed capillary fingering characteristics.
Polymer properties of polythymine as revealed by translational diffusion.
Doose, Sören; Barsch, Hannes; Sauer, Markus
2007-08-15
Biopolymers, such as single-stranded DNA (ssDNA), are often described as semiflexible polymers or wormlike chains. We investigated the length dependence of diffusional properties of homogeneous ssDNA (polythymine) with up to 100 nucleotides using fluorescence correlation spectroscopy. We found that the hydrodynamic radius Rh scales according to a power law, with an exponent between 0.5 and 0.7 depending on ionic strength I. With Rh being proportional to the square root of the persistence length Lp, we found that Lp approximately Im, with m=-0.22+/-0.01 for polythymine with 100 residues. For comparison, we performed molecular dynamics (MD) simulations with a force field that accounts for short-range interactions in vacuum, and determined the characteristic polymer properties end-to-end distance R, radius of gyration S, and persistence length Lp of various labeled and nonlabeled polythymine derivatives. We found excellent agreement for the length dependence of simulated S and experimental Rh measured at 100 mM NaCl, revealing that electrostatic interactions are completely shielded in aqueous solution at such ionic strength. MD simulations further showed that polythymine with >approximately 30 residues can be described as a semiflexible polymer with negligible influence of the fluorescent label; and that static flexibility is limited by geometrical and steric constraints as expressed by an intrinsic persistence length of approximately 1.7 nm. These results provide a benchmark for theories and MD simulations describing the influence of electrostatic interactions on polyelectrolyte properties, and thus help to develop a complete and accurate description of ssDNA.
Ionic transport properties in AgCl under high pressures
Wang, Jia; Zhang, Guozhao; Liu, Hao; Wang, Qinglin; Shen, Wenshu; Yan, Yalan; Liu, Cailong; Han, Yonghao; Gao, Chunxiao
2017-07-01
Ionic transport behaviors of silver chloride (AgCl) have been revealed with impedance spectra measurement under high pressures up to 20.4 GPa. AgCl always presented ionic conducting under experimental pressures, but electronic conduction can coexist with ionic conduction within the pressure range from 6.7 to 9.3 GPa. The ionic conductivity of AgCl decreases by three orders of magnitude under compression, indicating that Ag+ ion migrations are suppressed by high pressure. A parameter, fW, was defined as the starting frequency at which Ag+ ions begin to show obvious long-distance diffusion in AgCl. fW showed a similar trend with the ionic conductivity under high pressures, indicating that the speed of Ag+ ion diffusion slows down as the pressure increases. Unlike AgI, Ag+ ion diffusion in AgCl is controlled by the indirect-interstitial mechanism. Due to stronger ionic bonds and larger lattice deformation, Ag+ ion diffusion in the rigid Cl- lattice is more difficult than in the I- lattice under high pressures.
Interface and transport properties of GaN/graphene junction in GaN-based LEDs
International Nuclear Information System (INIS)
Wang Liancheng; Zhang Yiyun; Liu Zhiqiang; Guo Enqing; Yi Xiaoyan; Wang Junxi; Wang Guohong; Li Xiao; Zhu Hongwei
2012-01-01
A normalized circular transmission line method pattern with uniform interface area was developed to obtain contact resistances of p-, u-, n-GaN/graphene contacts (p, u and n represent p-type doped, unintentionally doped and n-type doped, respectively) and N-polar u-, n-GaN/graphene contacts in GaN-based LEDs. The resistances of the graphene/GaN contacts were mainly determined by the work function gap and the carrier concentration in GaN. Annealing caused diffusion of metal atoms and significantly influenced the interface transport properties.
Mahmoudzadeh, Batoul; Liu, Longcheng; Moreno, Luis; Neretnieks, Ivars
2016-05-01
The paper presents a model development to derive a semi-analytical solution to describe reactive solute transport through a single channel in a fracture with cylindrical geometry. The model accounts for advection through the channel, radial diffusion into the adjacent heterogeneous rock matrix comprising different geological layers, adsorption on both the channel surface, and the geological layers of the rock matrix and radioactive decay chain. Not only an arbitrary-length decay chain, but also as many number of the rock matrix layers with different properties as observed in the field can be handled. The solution, which is analytical in the Laplace domain, is transformed back to the time domain numerically e.g. by use of de Hoog algorithm. The solution is verified against experimental data and analytical solutions of limiting cases of solute transport through porous media. More importantly, the relative importance and contribution of different processes on solute transport retardation in fractured rocks are investigated by simulating several cases of varying complexity. The simulation results are compared with those obtained from rectangular model with linear matrix diffusion. It is found that the impact of channel geometry on breakthrough curves increases markedly as the transport distance along the flow channel and away into the rock matrix increase. The effect of geometry is more pronounced for transport of a decay chain when the rock matrix consists of a porous altered layer.
International Nuclear Information System (INIS)
Zhou, Quanlin; Liu, Hui-Hai; Bodvarsson, Gudmundur S.; Oldenburg, Curtis M.
2002-01-01
The heterogeneity of hydrogeologic properties at different scales may have different effects on flow and transport processes in a subsurface system. A model for the unsaturated zone of Yucca Mountain, Nevada, is developed to represent complex heterogeneity at two different scales: (1) layer scale corresponding to geologic layering and (2) local scale. The layer-scale hydrogeologic properties are obtained using inverse modeling, based on the available measurements collected from the Yucca Mountain site. Calibration results show a significant lateral and vertical variability in matrix and fracture properties. Hydrogeologic property distributions in a two-dimensional, vertical cross section of the site are generated by combining the average layer-scale matrix and fracture properties with local-scale perturbations generated using a stochastic simulation method. The unsaturated water flow and conservative (nonsorbing) tracer transport through the cross section are simulated for different sets of matrix and fracture property fields. Comparison of simulation results indicates that the local-scale heterogeneity of matrix and fracture properties has a considerable effect on unsaturated flow processes, leading to fast flow paths in fractures and the matrix. These paths shorten the travel time of a conservative tracer from the source (repository) horizon in the unsaturated zone to the water table for small fractions of total released tracer mass. As a result, the local-scale heterogeneity also has a noticeable effect on global tracer transport processes, characterized by an average breakthrough curve at the water table, especially at the early arrival time of tracer mass. However, the effect is not significant at the later time after 20 percent tracer mass reaches the water table. The simulation results also verify that matrix diffusion plays an important role in overall solute transport processes in the unsaturated zone at Yucca Mountain
Industrial Requirements for Thermodynamics and Transport Properties
DEFF Research Database (Denmark)
Hendriks, Eric; Kontogeorgis, Georgios; Dohrn, Ralf
2010-01-01
reactive systems (simultaneous chemical and physical equilibrium). Education in thermodynamics is perceived as key, for the future application of thermodynamics in the industry. A number of suggestions for improvement were made at all three levels (undergraduate, postgraduate, and professional development...... addressed to or written by industrial colleagues, are discussed initially. This provides the context of the survey and material with which the results of the survey can be compared. The results of the survey have been divided into the themes: data, models, systems, properties, education, and collaboration...... are becoming interesting to a number of survey participants. Despite the academic success of molecular simulation techniques, the survey does not indicate great interest in it or its future development. Algorithms appear to be a neglected area, but improvements are still needed especially for multiphase...
Electronic structure and transport properties of intermetallics. Final report
Energy Technology Data Exchange (ETDEWEB)
Freeman, A.J.; Ellis, D.E.; Welsh, L.B.
1975-12-01
The electronic interactions responsible for the unusual properties of several important classes of materials (including the highly anisotropic layered dichalcogenides, and network and cage structure materials and pseudobinary alloys) have been investigated experimentally and theoretically. The unique ability of NMR to probe the local electronic properties of the various constituents of an intermetallic compound or alloy has provided important new information including correlations with observed changes in superconducting transition temperatures. Novel theoretical models (including relativistic effects) are found to yield energy band structures, Fermi surfaces, transport properties, charge and spin densities, generalized magnetic susceptibilities, and optical properties in very good agreement with experimental determinations of these observable phenomena. (Author) (GRA)
Transport properties of supercooled confined water
International Nuclear Information System (INIS)
Mallamace, F.; Baglioni, P.; Corsaro, C.; Spooren, J.; Stanley, H.E.; Chen, S.-H.
2011-01-01
We present an overview of recent experiments performed on water in the deeply supercooled region, a temperature region of fundamental importance in the science of water. We examine data generated by nuclear magnetic resonance, quasi-elastic neutron scattering, Fourier-transform infrared spectroscopy, and Raman spectroscopy, and study water confined in nanometer-scale environments. When contained within small pores, water does not crystallize and can be supercooled well below its homogeneous nucleation temperature T H. On this basis, it is possible to carry out a careful analysis of the well-known thermodynamic anomalies of water. Studying the temperature and pressure dependencies of water dynamics, we show that the liquid-liquid phase transition (LLPT) hypothesis represents a reliable model for describing liquid water. In this model, liquid water is a mixture of two different local structures: a low density liquid (LDL) and a high-density liquid (HDL). The LLPT line terminates at a low-T liquid-liquid critical point. We discuss the following experimental findings: 1.) the crossover from non-Arrhenius behavior at high T to Arrhenius behavior at low T in transport parameters; 2.) the breakdown of the Stokes-Einstein relation; 3.) the existence of a Widom line, which is the locus of points corresponding to a maximum correlation length in the P-T phase diagram and which ends in the liquid-liquid critical point; 4.) the direct observation of the LDL phase; and 5.) the minimum in the density at approximately 70 K below the temperature of the density maximum. In our opinion these results strongly support the LLPT hypothesis. All of the basic science and technology community should be impressed by the fact that, although the few ideas (apparently elementary) developed concerning water approximately 27 centuries ago have changed very little up to now, because of the current expansion in our knowledge in this area, they can begin to change in the near future.
Impact of carbonation on water transport properties of cementitious materials
International Nuclear Information System (INIS)
Auroy, Martin
2014-01-01
Carbonation is a very well-known cementitious materials pathology. It is the major cause of reinforced concrete structures degradation. It leads to rebar corrosion and consequent concrete cover cracking. In the framework of radioactive waste management, cement-based materials used as building materials for structures or containers would be simultaneously submitted to drying and atmospheric carbonation. Although scientific literature regarding carbonating is vast, it is clearly lacking information about the influence of carbonation on water transport properties. This work then aimed at studying and understanding the change in water transport properties induced by carbonation. Simultaneously, the representativeness of accelerated carbonation (in the laboratory) was also studied. (author) [fr
1D-transport properties of single superconducting lead nanowires
DEFF Research Database (Denmark)
Michotte, S.; Mátéfi-Tempfli, Stefan; Piraux, L.
2003-01-01
We report on the transport properties of single superconducting lead nanowires grown by an electrodeposition technique, embedded in a nanoporous track-etched polymer membrane. The nanowires are granular, have uniform diameter of ̃40 nm and a very large aspect ratio (̃500). The diameter of the nan......We report on the transport properties of single superconducting lead nanowires grown by an electrodeposition technique, embedded in a nanoporous track-etched polymer membrane. The nanowires are granular, have uniform diameter of ̃40 nm and a very large aspect ratio (̃500). The diameter...
Prediction of transport and other physical properties of fluids
Bretsznajder, S
1971-01-01
Prediction of Transport and Other Physical Properties of Fluids reviews general methods for predicting the transport and other physical properties of fluids such as gases and liquids. Topics covered range from the theory of corresponding states and methods for estimating the surface tension of liquids to some basic concepts of the kinetic theory of gases. Methods of estimating liquid viscosity based on the principle of additivity are also described. This volume is comprised of eight chapters and opens by presenting basic information on gases and liquids as well as intermolecular forces and con
Directory of Open Access Journals (Sweden)
Quirijn de Jong van Lier
2013-02-01
Full Text Available Under field conditions, thermal diffusivity can be estimated from soil temperature data but also from the properties of soil components together with their spatial organization. We aimed to determine soil thermal diffusivity from half-hourly temperature measurements in a Rhodic Kanhapludalf, using three calculation procedures (the amplitude ratio, phase lag and Seemann procedures, as well as from soil component properties, for a comparison of procedures and methods. To determine thermal conductivity for short wave periods (one day, the phase lag method was more reliable than the amplitude ratio or the Seemann method, especially in deeper layers, where temperature variations are small. The phase lag method resulted in coherent values of thermal diffusivity. The method using properties of single soil components with the values of thermal conductivity for sandstone and kaolinite resulted in thermal diffusivity values of the same order. In the observed water content range (0.26-0.34 m³ m-3, the average thermal diffusivity was 0.034 m² d-1 in the top layer (0.05-0.15 m and 0.027 m² d-1 in the subsurface layer (0.15-0.30 m.
Directory of Open Access Journals (Sweden)
Virginia Romero
2014-08-01
Full Text Available Diffusive transport through nanoporous alumina membranes (NPAMs produced by the two-step anodization method, with similar pore size but different porosity, is studied by analyzing membrane potential measured with NaCl solutions at different concentrations. Donnan exclusion of co-ions at the solution/membrane interface seem to exert a certain control on the diffusive transport of ions through NPAMs with low porosity, which might be reduced by coating the membrane surface with appropriated materials, as it is the case of SiO2. Our results also show the effect of concentration polarization at the membrane surface on ionic transport numbers (or diffusion coefficients for low-porosity and high electrolyte affinity membranes, which could mask values of those characteristic electrochemical parameters.
International Nuclear Information System (INIS)
Widestrand, Henrik; Byegaard, Johan; Ohlsson, Yvonne; Tullborg, Eva-Lena
2003-06-01
This report comprises a strategy for the handling of laboratory investigations of diffusivity and sorption characteristics within the discipline-specific programme 'Transport Properties of the Rock' in the SKB site investigations. The aim of the transport programme is to investigate the solute transport properties at a site in order to acquire data that are required for an assessment of the long-term performance and radiological safety of the deep repository. The result of the transport programme is the Transport Properties Site Descriptive Model, i.e. a description of the site-specific properties for the transport of solutes in the groundwater at a site. A strategy for the methodology, control of sampling and characterisation programme and interpretation of the results, is proposed. The basis for the laboratory investigations is a conceptual geological model based on the geological model produced in the geology programme. Major and minor types of rock and fractures are defined and characterised according to the quality of the general database and site-specific needs. The selection of samples and analyses is determined in close co-operation with the geology, hydrogeology, hydrogeochemistry and rock mechanics programmes. The result of the laboratory investigations is a retardation model, which is used as an input in the Transport Properties Site Descriptive Model. The interpretation and production of a retardation model is described and exemplified. Lastly, method-specific strategies and recommendations are given, including strategies for the selection of tracers in the experiments and for the treatment of the sampled geologic materials
DEFF Research Database (Denmark)
Rolle, Massimo; Muniruzzaman, Muhammad
of their aqueous diffusion coefficients also the electrostatic interactions significantly affect solute displacement. We investigated electrostatic interactions between ionic species under flow-through conditions resulting in multicomponent ionic dispersion: the dispersive fluxes of the different ions in the pore...... water are cross-coupled due to the effects of Coulombic interactions. Such effects are illustrated in flow-through experiments in saturated porous media. Simple strong electrolytes (i.e., salts and strong acid solutions) were selected as tracers and their transport was studied under different advection......-dominated conditions in homogeneous and heterogeneous porous media [2-3]. The model-based interpretation of the experimental results is challenging since it requires a multicomponent ionic formulation with an accurate description of local hydrodynamic dispersion and explicitly accounting for the cross...
Transport tensors in perfectly aligned low-density fluids: Self-diffusion and thermal conductivity
International Nuclear Information System (INIS)
Singh, G. S.; Kumar, B.
2001-01-01
The modified Taxman equation for the kinetic theory of low-density fluids composed of rigid aspherical molecules possessing internal degrees of freedom is generalized to obtain the transport tensors in a fluid of aligned molecules. The theory takes care of the shape of the particles exactly but the solution has been obtained only for the case of perfectly aligned hard spheroids within the framework of the first Sonine polynomial approximation. The expressions for the thermal-conductivity components have been obtained for the first time whereas the self-diffusion components obtained here turn out to be exactly the same as those derived by Kumar and Masters [Mol. Phys. >81, 491 (1994)] through the solution of the Lorentz-Boltzmann equation. All our expressions yield correct results in the hard-sphere limit
Remodeling nuclear architecture allows efficient transport of herpesvirus capsids by diffusion.
Bosse, Jens B; Hogue, Ian B; Feric, Marina; Thiberge, Stephan Y; Sodeik, Beate; Brangwynne, Clifford P; Enquist, Lynn W
2015-10-20
The nuclear chromatin structure confines the movement of large macromolecular complexes to interchromatin corrals. Herpesvirus capsids of approximately 125 nm assemble in the nucleoplasm and must reach the nuclear membranes for egress. Previous studies concluded that nuclear herpesvirus capsid motility is active, directed, and based on nuclear filamentous actin, suggesting that large nuclear complexes need metabolic energy to escape nuclear entrapment. However, this hypothesis has recently been challenged. Commonly used microscopy techniques do not allow the imaging of rapid nuclear particle motility with sufficient spatiotemporal resolution. Here, we use a rotating, oblique light sheet, which we dubbed a ring-sheet, to image and track viral capsids with high temporal and spatial resolution. We do not find any evidence for directed transport. Instead, infection with different herpesviruses induced an enlargement of interchromatin domains and allowed particles to diffuse unrestricted over longer distances, thereby facilitating nuclear egress for a larger fraction of capsids.
Luo, Hongxi; Aboki, Joseph; Ji, Yuanyuan; Guo, Ruilan; Geise, Geoffrey M
2018-01-31
A series of triptycene-containing sulfonated polysulfone (TRP-BP) materials was prepared via condensation polymerization, and the desalination membrane-relevant fundamental water and salt transport properties (i.e., sorption, diffusion, and permeability coefficients) of the polymers were characterized. Incorporating triptycene into sulfonated polysulfone increased the water content of the material compared to sulfonated polysulfone materials that do not contain triptycene. No significant difference in salt sorption was observed between TRP-BP membranes and other sulfonated polysulfone membranes, suggesting that the presence of triptycene in the polymer did not dramatically affect thermodynamic interactions between salt and the polymer. Both water and salt diffusion coefficients in the TRP-BP membranes were suppressed relative to other sulfonated polysulfone materials with comparable water content, and these phenomena may result from the influence of triptycene on polymer chain packing and/or free-volume distribution, which could increase the tortuosity of the transport pathways in the polymers. Enhanced water/salt diffusivity selectivity was observed for some of the TRP-BP membranes relative to those materials that did not contain triptycene, and correspondingly, incorporation of triptycene into sulfonated polysulfone resulted in an increase, particularly for acid counterion form TRP-BP materials, in water/salt permeability selectivity, which is favorable for desalination membrane applications.
Wu, M; Li, J; Ludwig, A; Kharicha, A
2014-09-01
Part 1 of this two-part investigation presented a multiphase solidification model incorporating the finite diffusion kinetics and ternary phase diagram with the macroscopic transport phenomena (Wu et al., 2013). In Part 2, the importance of proper treatment of the finite diffusion kinetics in the calculation of macrosegregation is addressed. Calculations for a two-dimensional (2D) square casting (50 × 50 mm 2 ) of Fe-0.45 wt.%C-1.06 wt.%Mn considering thermo-solutal convection and crystal sedimentation are performed. The modeling result indicates that the infinite liquid mixing kinetics as assumed by classical models (e.g., the Gulliver-Scheil or lever rule), which cannot properly consider the solute enrichment of the interdendritic or inter-granular melt at the early stage of solidification, might lead to an erroneous estimation of the macrosegregation. To confirm this statement, further theoretical and experimental evaluations are desired. The pattern and intensity of the flow and crystal sedimentation are dependent on the crystal morphologies (columnar or equiaxed); hence, the potential error of the calculated macrosegregation caused by the assumed growth kinetics depends on the crystal morphology. Finally, an illustrative simulation of an engineering 2.45-ton steel ingot is performed, and the results are compared with experimental results. This example demonstrates the model applicability for engineering castings regarding both the calculation efficiency and functionality.
Kojima, Kazuo; Ohta, Masamitsu
2010-01-01
An apparent diffusion coefficient was defined as an index of transport rate of liquids through wood by analogy to Fick's diffusion coefficient, even though the entire processes of penetration into wood would be different from those of actual diffusion. All measurements were carried out on Western
Synthesis, structure, thermal, transport and magnetic properties of VN ceramics
Czech Academy of Sciences Publication Activity Database
Huber, Š.; Jankovský, O.; Sedmidubský, D.; Luxa, J.; Klimová, K.; Hejtmánek, Jiří; Sofer, Z.
2016-01-01
Roč. 42, č. 16 (2016), s. 18779-18784 ISSN 0272-8842 R&D Projects: GA ČR GA13-20507S Institutional support: RVO:68378271 Keywords : vanadium mononitride * phase transition * electronic structure * heat capacity * transport properties Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.986, year: 2016
Oxygen transport properties estimation by DSMC-CT simulations
International Nuclear Information System (INIS)
Bruno, Domenico; Frezzotti, Aldo; Ghiroldi, Gian Pietro
2014-01-01
Coupling DSMC simulations with classical trajectories calculations is emerging as a powerful tool to improve predictive capabilities of computational rarefied gas dynamics. The considerable increase of computational effort outlined in the early application of the method (Koura,1997) can be compensated by running simulations on massively parallel computers. In particular, GPU acceleration has been found quite effective in reducing computing time (Ferrigni,2012; Norman et al.,2013) of DSMC-CT simulations. The aim of the present work is to study rarefied Oxygen flows by modeling binary collisions through an accurate potential energy surface, obtained by molecular beams scattering (Aquilanti, et al.,1999). The accuracy of the method is assessed by calculating molecular Oxygen shear viscosity and heat conductivity following three different DSMC-CT simulation methods. In the first one, transport properties are obtained from DSMC-CT simulations of spontaneous fluctuation of an equilibrium state (Bruno et al, Phys. Fluids, 23, 093104, 2011). In the second method, the collision trajectory calculation is incorporated in a Monte Carlo integration procedure to evaluate the Taxman’s expressions for the transport properties of polyatomic gases (Taxman,1959). In the third, non-equilibrium zero and one-dimensional rarefied gas dynamic simulations are adopted and the transport properties are computed from the non-equilibrium fluxes of momentum and energy. The three methods provide close values of the transport properties, their estimated statistical error not exceeding 3%. The experimental values are slightly underestimated, the percentage deviation being, again, few percent
Low-temperature localization in the transport properties of self ...
Indian Academy of Sciences (India)
Transport properties; scattering mechanisms; low temperature localization. 1. Introduction. The investigation on mixed-valent manganites with per- ovskite structure is on run for the last two decades. Specially, the studies on the hole doped manganites, La1−δAδMnO3. (A = divalent atom) still demands special attention ...
A comparative study of proton transport properties of zirconium ...
Indian Academy of Sciences (India)
TECS
A comparative study of proton transport properties of zirconium phosphate and its metal exchanged phases. RAKESH THAKKAR, HEEMANSHU PATEL and UMA CHUDASAMA*. Applied Chemistry Department, Faculty of Technology and Engineering, M.S. University of Baroda,. Vadodara 390 001, India. MS received 26 ...
Density functional theory calculations of charge transport properties ...
Indian Academy of Sciences (India)
ZIRAN CHEN
2017-08-04
Aug 4, 2017 ... Density functional theory calculations of charge transport properties of 'plate-like' coronene topological structures. ZIRAN CHENa, ZHANRONG HEa, YOUHUI XUa and WENHAO YUb,∗. aDepartment of Architecture and Environment Engineering, Sichuan Vocational and Technical College, Suining,.
Computer programs for thermodynamic and transport properties of hydrogen
Hall, W. J.; Mc Carty, R. D.; Roder, H. M.
1968-01-01
Computer program subroutines provide the thermodynamic and transport properties of hydrogen in tabular form. The programs provide 18 combinations of input and output variables. This program is written in FORTRAN 4 for use on the IBM 7044 or CDC 3600 computers.
Influence of copolymer composition on the transport properties of ...
Indian Academy of Sciences (India)
Unknown
Influence of copolymer composition on the transport properties of conducting copolymers: poly(aniline-co-o-anisidine). S S UMARE*, A D BORKAR† and M C GUPTA†. Department of Chemistry, Visvesvaraya Regional College of Engineering, Nagpur 440 011, India. †Department of Chemistry, Nagpur University, Nagpur ...
Temperature-dependent ionic conductivity and transport properties ...
Indian Academy of Sciences (India)
This paper presents the investigation on physicochemical properties and ionic conductivity of LiClO4-doped poly(vinyl alcohol) (PVA)/modified cellulose composites. The percolative behaviour of LiClO4 with dc conductivity (dc) for different LiClO4 weight fractions (p) related to transport dimensionality was also focused.
Effects of nanosized constriction on thermal transport properties of graphene
2014-01-01
Thermal transport properties of graphene with nanosized constrictions are investigated using nonequilibrium molecular dynamics simulations. The results show that the nanosized constrictions have a significant influence on the thermal transport properties of graphene. The thermal resistance of the nanosized constrictions is on the order of 107 to 109 K/W at 150 K, which reduces the thermal conductivity by 7.7% to 90.4%. It is also found that the constriction resistance is inversely proportional to the width of the constriction and independent of the heat current. Moreover, we developed an analytical model for the ballistic thermal resistance of the nanosized constrictions in two-dimensional nanosystems. The theoretical prediction agrees well with the simulation results in this paper, which suggests that the thermal transport across the nanosized constrictions in two-dimensional nanosystems is ballistic in nature. PACS 65.80.CK; 61.48.Gh; 63.20.kp; 31.15.xv PMID:25232292
Laminar oxy-fuel diffusion flame supported by an oxygen-permeable-ion-transport membrane
Hong, Jongsup
2013-03-01
A numerical model with detailed gas-phase chemistry and transport was used to predict homogeneous fuel conversion processes and to capture the important features (e.g., the location, temperature, thickness and structure of a flame) of laminar oxy-fuel diffusion flames stabilized on the sweep side of an oxygen permeable ion transport membrane (ITM). We assume that the membrane surface is not catalytic to hydrocarbon or syngas oxidation. It has been demonstrated that an ITM can be used for hydrocarbon conversion with enhanced reaction selectivity such as oxy-fuel combustion for carbon capture technologies and syngas production. Within an ITM unit, the oxidizer flow rate, i.e., the oxygen permeation flux, is not a pre-determined quantity, since it depends on the oxygen partial pressures on the feed and sweep sides and the membrane temperature. Instead, it is influenced by the oxidation reactions that are also dependent on the oxygen permeation rate, the initial conditions of the sweep gas, i.e., the fuel concentration, flow rate and temperature, and the diluent. In oxy-fuel combustion applications, the sweep side is fuel-diluted with CO2, and the entire unit is preheated to achieve a high oxygen permeation flux. This study focuses on the flame structure under these conditions and specifically on the chemical effect of CO2 dilution. Results show that, when the fuel diluent is CO2, a diffusion flame with a lower temperature and a larger thickness is established in the vicinity of the membrane, in comparison with the case in which N2 is used as a diluent. Enhanced OH-driven reactions and suppressed H radical chemistry result in the formation of products with larger CO and H2O and smaller H2 concentrations. Moreover, radical concentrations are reduced due to the high CO2 fraction in the sweep gas. CO2 dilution reduces CH3 formation and slows down the formation of soot precursors, C2H2 and C2H4. The flame location impacts the species diffusion and heat transfer from the
International Nuclear Information System (INIS)
Kapusta, Benedicte
1990-01-01
After some recalls on transport in ionic solids (Nernst-Einstein relationship, variation of ionic conductivity, hybrid conduction, fast ionic conduction), this research thesis presents the physical properties of perovskites and more particularly the structure and stability of the MgSiO 3 perovskite: structure and elastic properties, electric conductivity and transport properties in compounds with a perovskite structure. Then, the author reports the experimental study of the KZnF 3 perovskite (a structural analogous of MgSiO 3 ): measurements of electric conductivity under pressure, measurements under atmospheric pressure, result discussion. The next part addresses the numerical simulation of MgSiO 3 : simulation techniques (generalities on molecular dynamics, model description), investigation of structural, elastic and thermodynamic properties, diffusion properties in quadratic phase [fr
Directory of Open Access Journals (Sweden)
Pai-Yi Hsiao
2016-10-01
Full Text Available Using Langevin dynamics simulations, conformational, mechanical and dynamical properties of charged polymers threading through a nanopore are investigated. The shape descriptors display different variation behaviors for the cis- and trans-side sub-chains, which reflects a strong cis-trans dynamical asymmetry, especially when the driving field is strong. The calculation of bond stretching shows how the bond tension propagates on the chain backbone, and the chain section straightened by the tension force is determined by the ratio of the direct to the contour distances of the monomer to the pore. With the study of the waiting time function, the threading process is divided into the tension-propagation stage and the tail-retraction stage. At the end, the drift velocity, diffusive property and probability density distribution are explored. Owing to the non-equilibrium nature, translocation is not a simple drift-diffusion process, but exhibits several intermediate behaviors, such as ballistic motion, normal diffusion and super diffusion, before ending with the last, negative-diffusion behavior.
Shahari, N.; Jamil, N.; Rasmani, K. A.; Nursabrina
2015-09-01
In recent years, many dried fruit products have been developed in response to a strong demand by the customer. This type of fruit has a different composition and hence different moisture diffusivity (D). During drying, Fick's Law of diffusion, which describes the movement of liquid water was used to calculate this diffusivity. However diffusivity has strong effects on the material drying characteristics and these must be determined. In this paper, Fick's Law of diffusion with different kinds of boundary conditions was solve using separation of variable (SOV). In order to get the value of D, results obtained using SOV will be compared with the results from the drying of belimbi at temperature of 40°C, 50°C and 60°C. Although the results show that variation in the values of diffusivity for different temperatures is relatively small, but the variation in the total time required for drying is significantly bigger: between 3-7 hours. Its shown that diffusivity is an important measurement and should be considered in the modeling of the drying process. The chemical properties of belimbi slices in terms of vitamin C, total ash and antioxidant activity with different air temperatures and pretreatment were also investigated. Higher drying temperatures gives less drying time, a lower vitamin C and antioxidant activity but a greater total of ash, whilst pre-treatment can increased vitamin C and antioxidant activity. The results show that pre-treatment and the drying temperature are important variables to improve mass and heat transfer, as well as the belimbi chemical properties.
Fundamental investigation of the transport properties of superacids in aqueous and non-aqueous media
Suarez, Sophia
In the quest to develop more efficient energy providers one of the main focus of research has been on the improvement of ion transport. In lithium battery research this has led to the incorporation of various lithium salts, ceramics and plasticizers into the poly(ethylene)oxide (PEO) matrix, the polymer most used In Proton Conduction Membrane (PCM) fuel cell research this has led to the development of new membranes, which are designed with to replicate Nafion's ((c)DuPont) proton transport but also improve upon its deficiency of transporting intact fuel molecules and its dependence upon the presence of solvating water molecules. To better understand the process of ion transport, NMR was used to investigate dynamic properties such as D (self-diffusion coefficient) and T1 (spin-lattice relaxation time) of various proton and lithium ion-conducting systems. Ionic conductivity and viscosity measurements were also performed. The systems studied includes aqueous superacid solutions (trifluoromethanesulfonic (TFSA), para-toluenesulfonic (PTSA) and bis(trifluoromethanesulfonyl)imide (TFSI)); nano-porous (NP-) PCM's incorporating various ceramics and 3M fuel/2M H2SO4 solutions; and P(EO)20LiBETI (LiN(SO 2CF2CF3)2 composite incorporating SiO 2 ceramic nano particles. The objective of the study of the superacid solutions was to determine the effect of concentration on the transport. It was found that beyond the ionic conductivity maximum, fluctuations in both D and T1 supports the existence of local ordering in the ionic network, caused by the reduced solvent dielectric coefficient and increasing viscosity. Of the three superacids TFSA was the most conductive and most affected by reduced solvent concentration. For the P(EO)20LiBETI composite the aim was to determine the effect of the ceramic on the ion transport of the composite in a solvent free environment. Results show that the ceramic causes only modest increase in the lithium transport below 90°C. The objective in the
Measurement of gas transport properties for chemical vapor infiltration
Energy Technology Data Exchange (ETDEWEB)
Starr, T.L.; Hablutzel, N. [Georgia Inst. of Tech., Atlanta, GA (United States). School of Materials Science and Engineering
1996-12-01
In the chemical vapor infiltration (CVI) process for fabricating ceramic matrix composites (CMCs), transport of gas phase reactant into the fiber preform is a critical step. The transport can be driven by pressure or by concentration. This report describes methods for measuring this for CVI preforms and partially infiltrated composites. Results are presented for Nicalon fiber cloth layup preforms and composites, Nextel fiber braid preforms and composites, and a Nicalon fiber 3-D weave composite. The results are consistent with a percolating network model for gas transport in CVI preforms and composites. This model predicts inherent variability in local pore characteristics and transport properties, and therefore, in local densification during processing; this may lead to production of gastight composites.
Structural properties of the Chinese air transportation multilayer network
International Nuclear Information System (INIS)
Hong, Chen; Zhang, Jun; Cao, Xian-Bin; Du, Wen-Bo
2016-01-01
Highlights: • We investigate the structural properties of the Chinese air transportation multilayer network (ATMN). • We compare two main types of layers corresponding to major and low-cost airlines. • It is found that small-world property and rich-club effect of the Chinese ATMN are mainly caused by major airlines. - Abstract: Recently multilayer networks are attracting great attention because the properties of many real-world systems cannot be well understood without considering their different layers. In this paper, we investigate the structural properties of the Chinese air transportation multilayer network (ATMN) by progressively merging layers together, where each commercial airline (company) defines a layer. The results show that the high clustering coefficient, short characteristic path length and large collection of reachable destinations of the Chinese ATMN can only emerge when several layers are merged together. Moreover, we compare two main types of layers corresponding to major and low-cost airlines. It is found that the small-world property and the rich-club effect of the Chinese ATMN are mainly caused by those layers corresponding to major airlines. Our work will highlight a better understanding of the Chinese air transportation network.
Data processing in studies of diffusion for seawage disposal and of sediment transportation
International Nuclear Information System (INIS)
Szulak, C.; Agudo, E.G.
1974-01-01
The radiotracer applications on diffusion studies for sewage disposal in sea waters, as well as some large scale experiments on sediments transportation, are characterized by the bulky amount data obtained in the field. Data processing and plotting is a very time consuming task if they are to be handled manually, as may occurs in small research institutes. In order to overcome this difficulty, a program suitable for a 9810-A, Model Hewlett Packard calculator with plotter, was been developed. Through this program the following sequence of operations is performed: 1 - Background and decay corrections on activity measurements; 2 - conversion of angular position data taken with sextants, to rectangular coordinates; 3 - Position corrections as a function of the mean transport velocity of the radioactive cloud; 4 - Interpolation and plotting for each cloud section; of the points belonging ro preselected values of isoactivity curves; 5 - Interpolation and plotting between maximum activity points from two consecutive trajectories of the points belonging to preselected isoactivity curves. As a result of each data processing and plotting, a definition of shape of the radioactive, as well as the instantaneous concentration distribution are obtained. Interpolating a curve through the points with same activity, the preselected isoactivity lines are easily drawn [pt
Diffusive-to-ballistic transition of the modulated heat transport in a rarefied air chamber
Directory of Open Access Journals (Sweden)
C. L. Gomez-Heredia
2017-01-01
Full Text Available Modulated heat transfer in air subject to pressures from 760 Torr to 10-4 Torr is experimentally studied by means of a thermal-wave resonant cavity placed in a vacuum chamber. This is done through the analysis of the amplitude and phase delay of the photothermal signal as a function of the cavity length and pressure through of the Knudsen’s number. The viscous, transitional, and free molecular regimes of heat transport are observed for pressures P>1.5 Torr, 25 mTorr
diffusive and ballistic heat transport.
Thermodynamic properties and transport coefficients of two-temperature helium thermal plasmas
Guo, Xiaoxue; Murphy, Anthony B.; Li, Xingwen
2017-03-01
Helium thermal plasmas are in widespread use in arc welding and many other industrial applications. Simulation of these processes relies on accurate plasma property data, such as plasma composition, thermodynamic properties and transport coefficients. Departures from LTE (local thermodynamic equilibrium) generally occur in some regions of helium plasmas. In this paper, properties are calculated allowing for different values of the electron temperature, T e, and heavy-species temperature, T h, at atmospheric pressure from 300 K to 30 000 K. The plasma composition is first calculated using the mass action law, and the two-temperature thermodynamic properties are then derived. The viscosity, diffusion coefficients, electrical conductivity and thermal conductivity of the two-temperature helium thermal plasma are obtained using a recently-developed method that retains coupling between electrons and heavy species by including the electron-heavy-species collision term in the heavy-species Boltzmann equation. It is shown that the viscosity and the diffusion coefficients strongly depend on non-equilibrium ratio θ (θ ={{T}\\text{e}}/{{T}\\text{h}} ), through the plasma composition and the collision integrals. The electrical conductivity, which depends on the electron number density and ordinary diffusion coefficients, and the thermal conductivity have similar dependencies. The choice of definition of the Debye length is shown to affect the electrical conductivity significantly for θ > 1. By comparing with literature data, it is shown that the coupling between electrons and heavy species has a significant influence on the electrical conductivity, but not on the viscosity. Plasma properties are tabulated in the supplementary data.
Wentzel-Bardeen singularity in coupled Luttinger liquids: Transport properties
International Nuclear Information System (INIS)
Martin, T.
1994-01-01
The recent progress on 1 D interacting electrons systems and their applications to study the transport properties of quasi one dimensional wires is reviewed. We focus on strongly correlated elections coupled to low energy acoustic phonons in one dimension. The exponents of various response functions are calculated, and their striking sensitivity to the Wentzel-Bardeen singularity is discussed. For the Hubbard model coupled to phonons the equivalent of a phase diagram is established. By increasing the filling factor towards half filling the WB singularity is approached. This in turn suppresses antiferromagnetic fluctuations and drives the system towards the superconducting regime, via a new intermediate (metallic) phase. The implications of this phenomenon on the transport properties of an ideal wire as well as the properties of a wire with weak or strong scattering are analyzed in a perturbative renormalization group calculation. This allows to recover the three regimes predicted from the divergence criteria of the response functions
Correlation and transport properties for mixtures at constant pressure and temperature
White, Alexander J.; Collins, Lee A.; Kress, Joel D.; Ticknor, Christopher; Clérouin, Jean; Arnault, Philippe; Desbiens, Nicolas
2017-06-01
Transport properties of mixtures of elements in the dense plasma regime play an important role in natural astrophysical and experimental systems, e.g., inertial confinement fusion. We present a series of orbital-free molecular dynamics simulations on dense plasma mixtures with comparison to a global pseudo ion in jellium model. Hydrogen is mixed with elements of increasingly high atomic number (lithium, carbon, aluminum, copper, and silver) at a fixed temperature of 100 eV and constant pressure set by pure hydrogen at 2 g/cm 3 , namely, 370 Mbars. We compute ionic transport coefficients, such as self-diffusion, mutual diffusion, and viscosity for various concentrations. Small concentrations of the heavy atoms significantly change the density of the plasma and decrease the transport coefficients. The structure of the mixture evidences a strong Coulomb coupling between heavy ions and the appearance of a broad correlation peak at short distances between hydrogen atoms. The concept of an effective one component plasma is used to quantify the overcorrelation of the light element induced by the admixture of a heavy element.
International Nuclear Information System (INIS)
Igna Junior, A.D.
1984-01-01
The relevant parameters of two steady-state models of a plasma column, in fusion regime, were analyzed for an ideal Tokamak. The neo-classical transport theory was considered in the banana regime and in the Pfirsch-Schlueter regime. The first model proposes a correction in the numerical coefficients of the transport equations. In the other one, a poloidal current from Pfirsch-Schlueter classical diffusion is considered aiming to satisfy the pressure balance. (M.C.K.) [pt
International Nuclear Information System (INIS)
Sheng, Chan Kok; Mahmood Mat Yunus, W.; Yunus, Wan Md. Zin Wan; Abidin Talib, Zainal; Kassim, Anuar
2008-01-01
In this work, the porous silicon layer was prepared by the electrochemical anodization etching process on n-type and p-type silicon wafers. The formation of the porous layer has been identified by photoluminescence and SEM measurements. The optical absorption, energy gap, carrier transport and thermal properties of n-type and p-type porous silicon layers were investigated by analyzing the experimental data from photoacoustic measurements. The values of thermal diffusivity, energy gap and carrier transport properties have been found to be porosity-dependent. The energy band gap of n-type and p-type porous silicon layers was higher than the energy band gap obtained for silicon substrate (1.11 eV). In the range of porosity (50-76%) of the studies, our results found that the optical band-gap energy of p-type porous silicon (1.80-2.00 eV) was higher than that of the n-type porous silicon layer (1.70-1.86 eV). The thermal diffusivity value of the n-type porous layer was found to be higher than that of the p-type and both were observed to increase linearly with increasing layer porosity
Energy Technology Data Exchange (ETDEWEB)
Duerigen, Susan
2013-05-15
The superior advantage of a nodal method for reactor cores with hexagonal fuel assemblies discretized as cells consisting of equilateral triangles is its mesh refinement capability. In this thesis, a diffusion and a simplified P{sub 3} (or SP{sub 3}) neutron transport nodal method are developed based on trigonal geometry. Both models are implemented in the reactor dynamics code DYN3D. As yet, no other well-established nodal core analysis code comprises an SP{sub 3} transport theory model based on trigonal meshes. The development of two methods based on different neutron transport approximations but using identical underlying spatial trigonal discretization allows a profound comparative analysis of both methods with regard to their mathematical derivations, nodal expansion approaches, solution procedures, and their physical performance. The developed nodal approaches can be regarded as a hybrid NEM/AFEN form. They are based on the transverse-integration procedure, which renders them computationally efficient, and they use a combination of polynomial and exponential functions to represent the neutron flux moments of the SP{sub 3} and diffusion equations, which guarantees high accuracy. The SP{sub 3} equations are derived in within-group form thus being of diffusion type. On this basis, the conventional diffusion solver structure can be retained also for the solution of the SP{sub 3} transport problem. The verification analysis provides proof of the methodological reliability of both trigonal DYN3D models. By means of diverse hexagonal academic benchmark and realistic detailed-geometry full-transport-theory problems, the superiority of the SP{sub 3} transport over the diffusion model is demonstrated in cases with pronounced anisotropy effects, which is, e.g., highly relevant to the modeling of fuel assemblies comprising absorber material.
International Nuclear Information System (INIS)
Hayward, Robert M.; Rahnema, Farzad; Zhang, Dingkang
2013-01-01
Highlights: ► A new hybrid stochastic–deterministic transport theory method to couple with diffusion theory. ► The method is implemented in 2D hexagonal geometry. ► The new method produces excellent results when compared with Monte Carlo reference solutions. ► The method is fast, solving all test cases in less than 12 s. - Abstract: A new hybrid stochastic–deterministic transport theory method, which is designed to couple with diffusion theory, is presented. The new method is an extension of the incident flux response expansion method, and it combines the speed of diffusion theory with the accuracy of transport theory. With ease of use in mind, the new method is derived in such a way that it can be implemented with only minimal modifications to an existing diffusion theory method. A new angular expansion, which is necessary for the diffusion theory coupling, is developed in 2D and 3D. The method is implemented in 2D hexagonal geometry, and an HTTR benchmark problem is used to test its accuracy in a standalone configuration. It is found that the new method produces excellent results (with average relative error in partial current less than 0.033%) when compared with Monte Carlo reference solutions. Furthermore, the method is fast, solving all test cases in less than 12 s
Proton transport properties in zwitterion blends with Brønsted acids.
Yoshizawa-Fujita, Masahiro; Byrne, Nolene; Forsyth, Maria; MacFarlane, Douglas R; Ohno, Hiroyuki
2010-12-16
We describe zwitterion, 3-(1-butyl-1H-imidazol-3-ium-3-yl)propane-1-sulfonate (Bimps), mixtures with 1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfoneamide (HN(Tf)(2)) as new proton transport electrolytes. We report proton transport mechanisms in the mixtures based on results from several methods including thermal analyses, the complex-impedance method, and the pulsed field gradient spin echo NMR (pfg-NMR) method. The glass transition temperature (Tg) of the mixtures decreased with increasing HN(Tf)(2) concentration up to 50 mol %. The Tg remained constant at -55 °C with further acid doping. The ionic conductivity of HN(Tf)(2) mixtures increased with the HN(Tf)(2) content up to 50 mol %. Beyond that ratio, the mixtures showed no increase in ionic conductivity (10(-4) S cm(-1) at room temperature). This tendency agrees well with that of Tg. However, the self-diffusion coefficients obtained from the pfg-NMR method increased with HN(Tf)(2) content even above 50 mol % for all component ions. At HN(Tf)(2) 50 mol %, the proton diffusion of HN(Tf)(2) was the fastest in the mixture. These results suggest that Bimps cannot dissociate excess HN(Tf)(2), that is, the excess HN(Tf)(2) exists as molecular HN(Tf)(2) in the mixtures. The zwitterion, Bimps, forms a 1:1 complex with HN(Tf)(2) and the proton transport property in this mixture is superior to those of other mixing ratios. Furthermore, CH(3)SO(3)H and CF(3)SO(3)H were mixed with Bimps for comparison. Both systems showed a similar tendency, which differed from that of the HN(Tf)(2) system. The Tg decreased linearly with increasing acid content for every mixing ratio, while the ionic conductivity increased linearly. Proton transport properties in zwitterion/acid mixtures were strongly affected by the acid species added.
Qin, C.
2015-01-01
The pore-scale modeling is a powerful tool for increasing our understanding of water transport in the fibrous gas diffusion layer (GDL) of a polymer electrolyte fuel cell (PEFC). In this work, a new dynamic pore-network model for air-water flow in the GDL is developed. It incorporates water vapor
Energy Technology Data Exchange (ETDEWEB)
Clouet, J.F.; Samba, G. [CEA Bruyeres-le-Chatel, 91 (France)
2005-07-01
We use asymptotic analysis to study the diffusion limit of the Symbolic Implicit Monte-Carlo (SIMC) method for the transport equation. For standard SIMC with piecewise constant basis functions, we demonstrate mathematically that the solution converges to the solution of a wrong diffusion equation. Nevertheless a simple extension to piecewise linear basis functions enables to obtain the correct solution. This improvement allows the calculation in opaque medium on a mesh resolving the diffusion scale much larger than the transport scale. Anyway, the huge number of particles which is necessary to get a correct answer makes this computation time consuming. Thus, we have derived from this asymptotic study an hybrid method coupling deterministic calculation in the opaque medium and Monte-Carlo calculation in the transparent medium. This method gives exactly the same results as the previous one but at a much lower price. We present numerical examples which illustrate the analysis. (authors)
International Nuclear Information System (INIS)
Heitfeld, Kevin A.; Schaefer, Dale W.
2009-01-01
Encapsulation is used to decrease the premature release of volatile flavour ingredients while offering protection against environmental damage such as oxidation, light-induced reactions, etc. Hydroxypropyl cellulose (HPC) is investigated here as a 'smart,' temperature responsive membrane for flavour encapsulation and delivery. Gel films were synthesized and characterized by diffusion and small-angle neutron and X-ray scattering techniques. Increasing temperature typically increases the diffusion rate across a membrane; HPC, however, can be tailored to give substantially improved elevated temperature properties. Scattering results indicate processing conditions have a significant impact on membrane morphology (micro phase separation). Under certain synthetic conditions, micro phase separation is mitigated and the membranes show temperature-independent diffusivity between 25 C and 60 C.
Transport properties of a mesoscopic metallic loop connected to leads
Arrachea, L.
2003-11-01
We study the transport properties of a metallic ring threaded by a magnetic flux varying linearly in time Φ_M(t) = Φ t with a constriction and connected to two external particle reservoirs. This setup contains as limiting cases the experimental arrangements used to define Kubo and Landauer conductances. We employ a formalism based in Baym-Kadanoff-Keldysh non-equilibrium Green functions to calculate the conductance of the system and the dissipated power. We compare the transport behavior in different limits of the geometrical configuration.
Anisotropic bias dependent transport property of defective phosphorene layer
Umar Farooq, M.; Hashmi, Arqum; Hong, Jisang
2015-01-01
Phosphorene is receiving great research interests because of its peculiar physical properties. Nonetheless, no systematic studies on the transport properties modified due to defects have been performed. Here, we present the electronic band structure, defect formation energy and bias dependent transport property of various defective systems. We found that the defect formation energy is much less than that in graphene. The defect configuration strongly affects the electronic structure. The band gap vanishes in single vacancy layers, but the band gap reappears in divacancy layers. Interestingly, a single vacancy defect behaves like a p-type impurity for transport property. Unlike the common belief, we observe that the vacancy defect can contribute to greatly increasing the current. Along the zigzag direction, the current in the most stable single vacancy structure was significantly increased as compared with that found in the pristine layer. In addition, the current along the armchair direction was always greater than along the zigzag direction and we observed a strong anisotropic current ratio of armchair to zigzag direction. PMID:26198318
Transport properties of normal liquid helium: comparison of various methodologies.
Rabani, Eran; Krilov, Goran; Reichman, David R; Berne, B J
2005-11-08
We revisit the problem of self-diffusion in normal liquid helium above the lambda transition. Several different methods are applied to compute the velocity autocorrelation function. Since it is still impossible to determine the exact result for the velocity autocorrelation function from simulation, we appeal to the computation of short-time moments to determine the accuracy of the different approaches at short times. The main conclusion reached from our study is that both the quantum mode-coupling theory and the numerical analytic continuation approach must be regarded as a viable and competitive methods for the computation of dynamical properties of quantum systems.
Thermodynamic and transport properties of nitrogen fluid: Molecular theory and computer simulations
Eskandari Nasrabad, A.; Laghaei, R.
2018-04-01
Computer simulations and various theories are applied to compute the thermodynamic and transport properties of nitrogen fluid. To model the nitrogen interaction, an existing potential in the literature is modified to obtain a close agreement between the simulation results and experimental data for the orthobaric densities. We use the Generic van der Waals theory to calculate the mean free volume and apply the results within the modified Cohen-Turnbull relation to obtain the self-diffusion coefficient. Compared to experimental data, excellent results are obtained via computer simulations for the orthobaric densities, the vapor pressure, the equation of state, and the shear viscosity. We analyze the results of the theory and computer simulations for the various thermophysical properties.
Structural, thermodynamical, and transport properties of undercooled binary Pd-Ni alloys
International Nuclear Information System (INIS)
Ozdemir Kart, S.; Tomak, M.; UludoGan, M.; CaGin, T.
2006-01-01
The solidification properties of Pd-Ni alloys are studied with constant-pressure, constant-temperature (TPN), and constant-volume, constant-temperature (TVN) molecular dynamics simulations based on quantum Sutton-Chen potential. Whether the system forms the glass structure or it transforms into ordered state is checked at various cooling rates ranging from 10-bar K/ps to 0.05-bar K/ps. The effect of concentration and cooling rates on the glass transition temperature is examined. The behavior of heat capacity at constant pressure (C p ) in glass and liquid state is analyzed. Glass forming ability is also investigated by means of transport properties such as diffusion and shear viscosity. Strength parameter calculated from shear viscosity data indicates fragile-liquid behavior. The results show that the mismatch in atomic size and having the eutectic composition are important factors for glass forming
Structural, thermodynamical, and transport properties of undercooled binary Pd-Ni alloys
Energy Technology Data Exchange (ETDEWEB)
Ozdemir Kart, S. [Department of Physics, Pamukkale University, 20020 Denizli (Turkey); Tomak, M. [Department of Physics, Middle East Technical University, 06531 Ankara (Turkey); UludoGan, M. [Department of Chemical Engineering, Texas A and M University, TX 77845-3122 (United States); CaGin, T. [Department of Chemical Engineering, Texas A and M University, TX 77845-3122 (United States)]. E-mail: ozsev@pau.edu.tr
2006-11-05
The solidification properties of Pd-Ni alloys are studied with constant-pressure, constant-temperature (TPN), and constant-volume, constant-temperature (TVN) molecular dynamics simulations based on quantum Sutton-Chen potential. Whether the system forms the glass structure or it transforms into ordered state is checked at various cooling rates ranging from 10-bar K/ps to 0.05-bar K/ps. The effect of concentration and cooling rates on the glass transition temperature is examined. The behavior of heat capacity at constant pressure (C{sub p}) in glass and liquid state is analyzed. Glass forming ability is also investigated by means of transport properties such as diffusion and shear viscosity. Strength parameter calculated from shear viscosity data indicates fragile-liquid behavior. The results show that the mismatch in atomic size and having the eutectic composition are important factors for glass forming.
Janković, Igor; Fiori, Aldo; Dagan, Gedeon
2009-05-01
Flow and transport are solved for a heterogeneous medium modeled as an ensemble of spherical inclusions of uniform radius R and of conductivities K, drawn from a pdf f(K) ( Fig. 1). This can be regarded as a particular discretization scheme, allowing for accurate numerical and semi-analytical solutions, for any given univariate f(Y)(Y=lnK) and integral scale IY. The transport is quantified by the longitudinal equivalent macrodispersivity α, for uniform mean flow of velocity U and for a large (ergodic) plume of a conservative solute injected in a vertical plane ( x=0) and moving past a control plane at x≫IY. In the past we have solved transport for advection solely for highly heterogeneous media of σY2⩽8. We have found that α increases in a strong nonlinear fashion with σY2 and transport becomes anomalous for the subordinate model. This effect is explained by the large residence time of solute particles in inclusions of low K. In the present work we examine the impact of local diffusion as quantified by the Peclet number Pe=UIY/D0, where D0 is the coefficient of molecular diffusion. Transport with diffusion is solved by accurate numerical simulations for flow past spheres of low K and for high Pe=O(102-104). It was found that finite Pe reduces significantly α as compared to advection, for σY2≳3(Pe=1000) and for σY2≳1.4(Pe=100), justifying neglection of the effect of diffusion for weak to moderately heterogeneous aquifers (e.g. σY2⩽1). In contrast, diffusion impacts considerably α for large σY2 due to the removal of solute from low K inclusions. Furthermore, anomalous behavior is eliminated, though α may be still large for Pe≫1.
Emission, Structure and Optical Properties of Overfire Soot from Buoyant Turbulent Diffusion Flames
Koylu, Umit Ozgur
The present study investigated soot and carbon monoxide emissions, and evaluated the optical properties of soot, in the overfire region of buoyant turbulent diffusion flames burning in still air. Soot and carbon monoxide emissions, and the corresponding correlation between these emissions, were studied experimentally. The optical properties of soot were investigated both experimentally and theoretically. The experiments involved gas (acetylene, propylene, ethylene, propane, methane) and liquid (toluene, benzene, n-heptane, iso-propanol, ethanol, methanol) fuels. The investigation was limited to the fuel-lean (overfire) region of buoyant turbulent diffusion flames burning in still air. Measurements included flame heights, characteristic flame residence times, carbon monoxide and soot concentrations, mixture fractions, ex-situ soot structure parameters (primary particle sizes, number of primary particles in aggregates, fractal dimensions), and in-situ optical cross sections (differential scattering, total scattering, and absorption) of soot in the overfire region of buoyant turbulent diffusion flames, emphasizing conditions in the long residence time regime where these properties are independent of position in the overfire region and flame residence time. The predictions of optical cross sections for polydisperse aggregates were based on Rayleigh-Debye-Gans theory for fractal aggregates; the predictions of this theory were evaluated by combining the TEM structure and the light scattering/extinction measurements. Carbon monoxide concentrations and mixture fractions were correlated in the overfire region of gas- and liquid -fueled turbulent diffusion flames. Soot volume fraction state relationships were observed for liquid fuels, supporting earlier observations for gas fuels. A strong correlation between carbon monoxide and soot concentrations was established in the fuel-lean region of both gas- and liquid-fueled turbulent diffusion flames. The structure and emission
Electronic and transport properties of BCN alloy nanoribbons
Darvishi Gilan, Mahdi; Chegel, Raad
2018-03-01
The dependence of the carbon (C) concentration on the electronic and transport properties of boron carbonitride (BCN) alloy nanoribbons have been investigated using surface Green's functions technique and random Hamiltonian model by considering random hopping parameters including first and second nearest neighbors. Our calculations indicate that substituting boron (nitrogen) sites with carbon atoms induces a new band close to conduction (valence) band and carbon atoms behave like a donor (acceptor) dopants. Also, while both nitrogen and boron sites are substituted randomly by carbon atoms, new bands are induced close to both valence and conduction bands. The band gap decreases with C substituting and the number of charge carriers increases in low bias voltage. Far from Fermi level in the higher range of energy, transmission coefficient and current of the system are reduced by increasing the C concentration. Based on our results, tuning the electronic and transport properties of BCN alloy nanoribbons by random carbon dopants could be applicable to design nanoelectronics devices.
Ab Initio Calculations of Transport Properties of Vanadium Oxides
Lamsal, Chiranjivi; Ravindra, N. M.
2018-01-01
The temperature-dependent transport properties of vanadium oxides have been studied near the Fermi energy using the Kohn-Sham band structure approach combined with Boltzmann transport equations. V2O5 exhibits significant thermoelectric properties, which can be attributed to its layered structure and stability. Highly anisotropic electrical conduction in V2O5 is clearly manifested in the calculations. Due to specific details of the band structure and anisotropic electron-phonon interactions, maxima and crossovers are also seen in the temperature-dependent Seebeck coefficient of V2O5. During the phase transition of VO2, the Seebeck coefficient changes by 18.9 µV/K, which is close to (within 10% of) the observed discontinuity of 17.3 µV/K.
Properties of diffusive systems near a saddle point: application to a quartic double well
Battezzati, M
2003-01-01
This paper aims at the analysis of diffusive properties of unidimensional mechanical systems in the environment of maxima and minima of the potential. It begins with a study of the properties of the singular solutions of the Hamilton-Jacobi-Yasue equation in the above-mentioned environment, in both strong or very small frictional forces. For the quartic symmetrical double-well potential, approximate solutions are found for local validity and the diffusion operator is then calculated in the limits of deep wells and small temperature, the regime being supposed to be aperiodic, with high or moderate values of frictional coefficient. This equation is proved to be nonunique. This operator is then reduced to second order by imposing suitable boundary conditions. Thus an appropriate eigenvalue equation is obtained to describe stationary states in the environment of extremal points of the potential energy function. The main interest of this work relies upon the fact that transition times between wells mainly depend u...
Electronic, adsorption, and transport properties of diamondoid-based complexes
Adhikari, Bibek
2017-01-01
Quantum simulation is an invaluable tool to researchers from various fields of scientific research. It allows the investigation of various complex condensed matter in the regimes of physics, chemistry, and biology. In this work, we focused our attention in unraveling the physical, chemical, electronic, transport, and optical properties of diamondoids and their complexes through quantum simulations. We have implemented a bottom-up approach where we move from the doping and functionalization of...
Effect of cobalt substitution on magnetic and transport properties of ...
Indian Academy of Sciences (India)
... Lecture Workshops · Refresher Courses · Symposia · Live Streaming. Home; Journals; Bulletin of Materials Science; Volume 34; Issue 2. Effect of cobalt substitution on magnetic and transport properties of Nd0.5Sr0.5Mn1−CoO3 ( = 0.1, 0.3 and 0.5). Saket Asthana. Volume 34 Issue 2 April 2011 pp 279-282 ...
Low-temperature localization in the transport properties of self ...
Indian Academy of Sciences (India)
293–298. c Indian Academy of Sciences. Low-temperature localization in the transport properties of self-doped. La0.9Mn0.98Zn0.02O3. K DE1 and S DAS2,∗. 1Neotia Institute of Technology, Management and Science, Jhinga 743 368, India. 2Department of Electronics and Communication Engineering, Guru Ghasidas ...
Transport Properties of the Metallic State of TMTSF-DMTCNQ
DEFF Research Database (Denmark)
Bechgaard, Klaus; Andersen, Jan Rud; Andrieux, A.
1979-01-01
The authors report the transport properties (longitudinal and transverse conductivity, magnetoresistance and thermopower) of TMTSF-DMTCNQ for pressures up to 13 kbar and temperatures down to 1.2K together with the phase diagram which results from these measurements. The most striking results...... at any temperature (σ∥≳105 (Ωcm)-1) and an enormous magnetoresistance Δρ/ρ≈15) is found for a field of 75 kOe perpendicular to the conducting chains...
TOPICAL REVIEW: Nanoscale transport properties at silicon carbide interfaces
Roccaforte, F.; Giannazzo, F.; Raineri, V.
2010-06-01
Wide bandgap semiconductors promise devices with performances not achievable using silicon technology. Among them, silicon carbide (SiC) is considered the top-notch material for a new generation of power electronic devices, ensuring the improved energy efficiency required in modern society. In spite of the significant progress achieved in the last decade in the material quality, there are still several scientific open issues related to the basic transport properties at SiC interfaces and ion-doped regions that can affect the devices' performances, keeping them still far from their theoretical limits. Hence, significant efforts in fundamental research at the nanoscale have become mandatory to better understand the carrier transport phenomena, both at surfaces and interfaces. In this paper, the most recent experiences on nanoscale transport properties will be addressed, reviewing the relevant key points for the basic devices' building blocks. The selected topics include the major concerns related to the electronic transport at metal/SiC interfaces, to the carrier concentration and mobility in ion-doped regions and to channel mobility in metal/oxide/SiC systems. Some aspects related to interfaces between different SiC polytypes are also presented. All these issues will be discussed considering the current status and the drawbacks of SiC devices.
Design and engineering of a man-made diffusive electron-transport protein.
Fry, Bryan A; Solomon, Lee A; Leslie Dutton, P; Moser, Christopher C
2016-05-01
Maquettes are man-made cofactor-binding oxidoreductases designed from first principles with minimal reference to natural protein sequences. Here we focus on water-soluble maquettes designed and engineered to perform diffusive electron transport of the kind typically carried out by cytochromes, ferredoxins and flavodoxins and other small proteins in photosynthetic and respiratory energy conversion and oxido-reductive metabolism. Our designs were tested by analysis of electron transfer between heme maquettes and the well-known natural electron transporter, cytochrome c. Electron-transfer kinetics were measured from seconds to milliseconds by stopped-flow, while sub-millisecond resolution was achieved through laser photolysis of the carbon monoxide maquette heme complex. These measurements demonstrate electron transfer from the maquette to cytochrome c, reproducing the timescales and charge complementarity modulation observed in natural systems. The ionic strength dependence of inter-protein electron transfer from 9.7×10(6) M(-1) s(-1) to 1.2×10(9) M(-1) s(-1) follows a simple Debye-Hückel model for attraction between +8 net charged oxidized cytochrome c and -19 net charged heme maquette, with no indication of significant protein dipole moment steering. Successfully recreating essential components of energy conversion and downstream metabolism in man-made proteins holds promise for in vivo clinical intervention and for the production of fuel or other industrial products. This article is part of a Special Issue entitled Biodesign for Bioenergetics--the design and engineering of electronic transfer cofactors, proteins and protein networks, edited by Ronald L. Koder and J.L. Ross Anderson. Copyright © 2015 Elsevier B.V. All rights reserved.
Li+ ions diffusion into sol-gel V2O5 thin films: electrochromic properties
Benmoussa, M.; Outzourhit, A.; Bennouna, A.; Ihlal, A.
2009-10-01
V{2}O{5} thin films were prepared by the sol-gel spin coating process. The Li+ ions insertion effect on optical and electrochromic properties of those films was studied. The diffusion coefficient was calculated using both cyclic voltammograms and chronoamperometric curves. The amount x of Li+ ions in LixV{2}O{5} was also calculated. Finally, the electrochromic performance evolution characteristics such as the reversibility, coloration efficiency, coloration memory stability and response time were studied.
Energy Technology Data Exchange (ETDEWEB)
Zhaoyuan Liu; Kord Smith; Benoit Forget; Javier Ortensi
2016-05-01
A new method for computing homogenized assembly neutron transport cross sections and dif- fusion coefficients that is both rigorous and computationally efficient is proposed in this paper. In the limit of a homogeneous hydrogen slab, the new method is equivalent to the long-used, and only-recently-published CASMO transport method. The rigorous method is used to demonstrate the sources of inaccuracy in the commonly applied “out-scatter” transport correction. It is also demonstrated that the newly developed method is directly applicable to lattice calculations per- formed by Monte Carlo and is capable of computing rigorous homogenized transport cross sections for arbitrarily heterogeneous lattices. Comparisons of several common transport cross section ap- proximations are presented for a simple problem of infinite medium hydrogen. The new method has also been applied in computing 2-group diffusion data for an actual PWR lattice from BEAVRS benchmark.
Diffusion and scattering in multifractal clouds
Energy Technology Data Exchange (ETDEWEB)
Lovejoy, S. [McGill Univ., Montreal, Quebec (Canada); Schertzer, D. [Universite Pierre et Marie Curie, Paris (France); Waston, B. [St. Lawrence Univ., Canton, NY (United States)] [and others
1996-04-01
This paper describes investigations of radiative properties of multifractal clouds using two different approaches. In the first, diffusion is considered by examining the scaling properties of one dimensional random walks on media with multifractal diffusivities. The second approach considers the scattering statistics associated with radiative transport.
A study on the estimation atmospheric transport and diffusion of radionuclide in simple terrain
International Nuclear Information System (INIS)
Hong, Heui Goan
1995-02-01
The Gaussian plume model is widely used to calculate the concentration of radionuclide release to flat terrain in the nuclear power plant. This model assumes that the terrain is flat. So, predicting the dispersion of radionuclide releases to region of complex terrain is difficult. Because plume patterns are changeable by terrain-induced processes the plume behavior must be modified by terrain effects. In this study, modified Gaussian plume model used for estimation of concentrations of plume near an isolated hill or well-defined segment of hills. In addition, a computer code for an atmospheric transport and diffusion model (KTDM) considering terrain effect are developed. To verify the code results, KTDM has been compared with an EPA officially certified code, CTDMplus for a typical isolated hill. The results show that terrain factors at various isolated hills are derived from the meteorological conditions(wind speed, ambient temperature) and terrain features(hill top elevation, major axis length of hill, minor axis length of hill). The distributions of the concentration at the ground-level and terrain surface show the increasing peak concentrations expected over terrain beyond those concentrations that would have been expected for the same meteorological conditions over flat terrain
Aqueous gradient by balancing diffusive and convective mass transport (Conference Presentation)
Habhab, Mohammed-Baker I.; Ismail, Tania; Lo, Joe F.; Haque, Arefa
2016-03-01
In wounds, cells secret biomolecules such as vascular endothelial growth factor (VEGF), a protein that controls many processes in healing. VEGF protein is expressed in a gradient in tissue, and its shape will be affected by the tissue injury sustained during wounding. In order to study the responses of keratinocyte cell migration to VEGF gradients and the geometric factors on wound healing, we designed a microfluidic gradient device that can generate large area gradients (1.5 cm in diameter) capable of mimicking arbitrary wound shapes. Microfluidic devices offer novel techniques to address biological and biomedical issues. Different from other gradient microfluidics, our device balances diffusion of biomolecules versus the convective clearance by a buffer flow on the opposite ends of the gradient. This allows us to create a large area gradient within shorter time scales by actively driving mass transport. In addition, the microfluidic device makes use of a porous filter membrane to create this balance as well as to deliver the resulting gradient to a culture of cells. The culture of cells are seeded above the gradient in a gasket chamber. However, Keratinocytes do not migrate effectively on filter paper. Therefore, in order to improve the motility of cells on the surface, we coated the filter paper with a 30m thick layer of gelatin type B. after observation under the microscope we found that the gelatin coated sample showed cells with more spread out morphology, with 97% viability, suggesting better adhesion than the non-coated sample.
Aliabadi, S.; Tu, S.; Watts, M.; Ji, A.; Johnson, A.
2006-05-01
Rapid analysis of transport and diffusion of chemical and biological aerosols and contaminants in an urban environment is a critical part of any homeland security response team. High performance computing (HPC) is a valuable technique for such analysis. The time constraint needed to create fully developed complex 3D city terrain models to support such dispersion simulations requires a task of converting agency data to the format necessary on the simulation platform. Numerous data sets have been employed in the development of complex 3D city models. Such data include the use of multi-layer building morphology data, the use of geographic information system (GIS) based shapefiles and digital elevation models (DEM), and the use of remote sensing data such as Light Detection and Ranging (LIDAR). The constructed geometry models are used to generate large-scale computational domains on a platform that supports our HPC tools. These tools include fully automated unstructured mesh generation, parallel and scalable flow solvers based on stabilized finite element formulations and a remote client-server environment for large-scale flow visualization. The stabilized finite element formulations, which are based on the SUPG and PSPG techniques, are parallelized and vectorized on the Cray X1. The 3D validation problem involves transient simulation of flow past a building with a source point releasing traces. A 3D application problem is presented to demonstrate the capability of the integrated HPC tools.
Physics of aerosols - first part: general properties-kinetics theory-mechanics-diffusion-coagulation
International Nuclear Information System (INIS)
Bricard, Jean
1977-01-01
This report is made of two volumes. Volume 1 includes the general properties of aerosols, the fundamentals of the theory of gases and mechanics are related to particle suspensions, ant the theories of diffusion and coagulation with their applications to atmospheric aerosols. Volume 2 begins with a chapter on nucleation (gas-particle conversion) in the case of one vapor, then two vapors, followed by the theory of aerosol evaporation. The following two chapters are devoted to the study of ions and their attachment to aerosol particles. Finally their optical properties are stated in the last chapter
Sethurajan, Athinthra Krishnaswamy; Krachkovskiy, Sergey A; Halalay, Ion C; Goward, Gillian R; Protas, Bartosz
2015-09-17
We used NMR imaging (MRI) combined with data analysis based on inverse modeling of the mass transport problem to determine ionic diffusion coefficients and transference numbers in electrolyte solutions of interest for Li-ion batteries. Sensitivity analyses have shown that accurate estimates of these parameters (as a function of concentration) are critical to the reliability of the predictions provided by models of porous electrodes. The inverse modeling (IM) solution was generated with an extension of the Planck-Nernst model for the transport of ionic species in electrolyte solutions. Concentration-dependent diffusion coefficients and transference numbers were derived using concentration profiles obtained from in situ (19)F MRI measurements. Material properties were reconstructed under minimal assumptions using methods of variational optimization to minimize the least-squares deviation between experimental and simulated concentration values with uncertainty of the reconstructions quantified using a Monte Carlo analysis. The diffusion coefficients obtained by pulsed field gradient NMR (PFG-NMR) fall within the 95% confidence bounds for the diffusion coefficient values obtained by the MRI+IM method. The MRI+IM method also yields the concentration dependence of the Li(+) transference number in agreement with trends obtained by electrochemical methods for similar systems and with predictions of theoretical models for concentrated electrolyte solutions, in marked contrast to the salt concentration dependence of transport numbers determined from PFG-NMR data.
Structure and evolution of the plant cation diffusion facilitator family of ion transporters
Directory of Open Access Journals (Sweden)
Zanis Michael J
2011-03-01
Full Text Available Abstract Background Members of the cation diffusion facilitator (CDF family are integral membrane divalent cation transporters that transport metal ions out of the cytoplasm either into the extracellular space or into internal compartments such as the vacuole. The spectrum of cations known to be transported by proteins of the CDF family include Zn, Fe, Co, Cd, and Mn. Members of this family have been identified in prokaryotes, eukaryotes, and archaea, and in sequenced plant genomes. CDF families range in size from nine members in Selaginella moellendorffii to 19 members in Populus trichocarpa. Phylogenetic analysis suggests that the CDF family has expanded within plants, but a definitive plant CDF family phylogeny has not been constructed. Results Representative CDF members were annotated from diverse genomes across the Viridiplantae and Rhodophyta lineages and used to identify phylogenetic relationships within the CDF family. Bayesian phylogenetic analysis of CDF amino acid sequence data supports organizing land plant CDF family sequences into 7 groups. The origin of the 7 groups predates the emergence of land plants. Among these, 5 of the 7 groups are likely to have originated at the base of the tree of life, and 2 of 7 groups appear to be derived from a duplication event prior to or coincident with land plant evolution. Within land plants, local expansion continues within select groups, while several groups are strictly maintained as one gene copy per genome. Conclusions Defining the CDF gene family phylogeny contributes to our understanding of this family in several ways. First, when embarking upon functional studies of the members, defining primary groups improves the predictive power of functional assignment of orthologous/paralogous genes and aids in hypothesis generation. Second, defining groups will allow a group-specific sequence motif to be generated that will help define future CDF family sequences and aid in functional motif
Structure and evolution of the plant cation diffusion facilitator family of ion transporters.
Gustin, Jeffery L; Zanis, Michael J; Salt, David E
2011-03-24
Members of the cation diffusion facilitator (CDF) family are integral membrane divalent cation transporters that transport metal ions out of the cytoplasm either into the extracellular space or into internal compartments such as the vacuole. The spectrum of cations known to be transported by proteins of the CDF family include Zn, Fe, Co, Cd, and Mn. Members of this family have been identified in prokaryotes, eukaryotes, and archaea, and in sequenced plant genomes. CDF families range in size from nine members in Selaginella moellendorffii to 19 members in Populus trichocarpa. Phylogenetic analysis suggests that the CDF family has expanded within plants, but a definitive plant CDF family phylogeny has not been constructed. Representative CDF members were annotated from diverse genomes across the Viridiplantae and Rhodophyta lineages and used to identify phylogenetic relationships within the CDF family. Bayesian phylogenetic analysis of CDF amino acid sequence data supports organizing land plant CDF family sequences into 7 groups. The origin of the 7 groups predates the emergence of land plants. Among these, 5 of the 7 groups are likely to have originated at the base of the tree of life, and 2 of 7 groups appear to be derived from a duplication event prior to or coincident with land plant evolution. Within land plants, local expansion continues within select groups, while several groups are strictly maintained as one gene copy per genome. Defining the CDF gene family phylogeny contributes to our understanding of this family in several ways. First, when embarking upon functional studies of the members, defining primary groups improves the predictive power of functional assignment of orthologous/paralogous genes and aids in hypothesis generation. Second, defining groups will allow a group-specific sequence motif to be generated that will help define future CDF family sequences and aid in functional motif identification, which currently is lacking for this family in
Thermal Transport Properties of Dry Spun Carbon Nanotube Sheets
Directory of Open Access Journals (Sweden)
Heath E. Misak
2016-01-01
Full Text Available The thermal properties of carbon nanotube- (CNT- sheet were explored and compared to copper in this study. The CNT-sheet was made from dry spinning CNTs into a nonwoven sheet. This nonwoven CNT-sheet has anisotropic properties in in-plane and out-of-plane directions. The in-plane direction has much higher thermal conductivity than the out-of-plane direction. The in-plane thermal conductivity was found by thermal flash analysis, and the out-of-plane thermal conductivity was found by a hot disk method. The thermal irradiative properties were examined and compared to thermal transport theory. The CNT-sheet was heated in the vacuum and the temperature was measured with an IR Camera. The heat flux of CNT-sheet was compared to that of copper, and it was found that the CNT-sheet has significantly higher specific heat transfer properties compared to those of copper. CNT-sheet is a potential candidate to replace copper in thermal transport applications where weight is a primary concern such as in the automobile, aircraft, and space industries.
Kotaka, Toshikazu; Tabuchi, Yuichiro; Mukherjee, Partha P.
2015-04-01
Cost reduction is a key issue for commercialization of fuel cell electric vehicles (FCEV). High current density operation is a solution pathway. In order to realize high current density operation, it is necessary to reduce mass transport resistance in the gas diffusion media commonly consisted of gas diffusion layer (GDL) and micro porous layer (MPL). However, fundamental understanding of the underlying mass transport phenomena in the porous components is not only critical but also not fully understood yet due to the inherent microstructural complexity. In this study, a comprehensive analysis of electron and oxygen transport in the GDL and MPL is conducted experimentally and numerically with three-dimensional (3D) microstructural data to reveal the structure-transport relationship. The results reveal that the mass transport in the GDL is strongly dependent on the local microstructural variations, such as local pore/solid volume fractions and connectivity. However, especially in the case of the electrical conductivity of MPL, the contact resistance between carbon particles is the dominant factor. This suggests that reducing the contact resistance between carbon particles and/or the number of contact points along the transport pathway can improve the electrical conductivity of MPL.
Linear elastic properties derivation from microstructures representative of transport parameters.
Hoang, Minh Tan; Bonnet, Guy; Tuan Luu, Hoang; Perrot, Camille
2014-06-01
It is shown that three-dimensional periodic unit cells (3D PUC) representative of transport parameters involved in the description of long wavelength acoustic wave propagation and dissipation through real foam samples may also be used as a standpoint to estimate their macroscopic linear elastic properties. Application of the model yields quantitative agreement between numerical homogenization results, available literature data, and experiments. Key contributions of this work include recognizing the importance of membranes and properties of the base material for the physics of elasticity. The results of this paper demonstrate that a 3D PUC may be used to understand and predict not only the sound absorbing properties of porous materials but also their transmission loss, which is critical for sound insulation problems.
Diffusive and quantum effects of water properties in different states of matter
International Nuclear Information System (INIS)
Yeh, Kuan-Yu; Huang, Shao-Nung; Chen, Li-Jen; Lin, Shiang-Tai
2014-01-01
The enthalpy, entropy, and free energy of water are important physical quantities for understanding many interesting phenomena in biological systems. However, conventional approaches require different treatments to incorporate quantum and diffusive effects of water in different states of matter. In this work, we demonstrate the use of the two-phase thermodynamic (2PT) model as a unified approach to obtain the properties of water over the whole phase region of water from short (∼20 ps) classical molecular dynamics trajectories. The 2PT model provides an effective way to separate the diffusive modes (gas-like component) from the harmonic vibrational modes (solid-like component) in the vibrational density of states (DoS). Therefore, both diffusive and quantum effect can be properly accounted for water by applying suitable statistical mechanical weighting functions to the DoS components. We applied the 2PT model to systematically examine the enthalpy, entropy, and their temperature dependence of five commonly used rigid water models. The 2PT results are found to be consistent with those obtained from more sophisticated calculations. While the thermodynamic properties determined from different water models are largely similar, the phase boundary determined from the equality of free energy is very sensitive to the small inaccuracy in the values of enthalpy and absolute entropy. The enthalpy, entropy, and diffusivity of water are strongly interrelated, which challenge further improvement of rigid water model via parameter fitting. Our results show that the 2PT is an efficient method for studying the properties of water under various chemical and biological environments
Yamamoto, Eiji; Akimoto, Takuma; Shimizu, Hiroyuki; Hirano, Yoshinori; Yasui, Masato; Yasuoka, Kenji
2012-08-02
Effects of general anesthesia can be controllable by the ambient pressure. We perform molecular dynamics simulations for a 1-palmitoyl-2-oleoyl phosphatidylethanolamine lipid bilayer with or without xenon molecules by changing the pressure to elucidate the mechanism of the pressure reversal of general anesthesia. According to the diffusive nature of xenon molecules in the lipid bilayer, a decrease in the orientational order of the lipid tails, an increase in the area and volume per lipid molecule, and an increase in the diffusivity of lipid molecules are observed. We show that the properties of the lipid bilayer with xenon molecules at high pressure come close to those without xenon molecules at 0.1 MPa. Furthermore, we find that xenon molecules are concentrated in the middle of the lipid bilayer at high pressures by the pushing effect and that the diffusivity of xenon molecules is suppressed. These results suggest that the pressure reversal originates from a jamming and suppression of the diffusivity of xenon molecules in lipid bilayers.
Symmetry properties of macroscopic transport coefficients in porous media
Lasseux, D.; Valdés-Parada, F. J.
2017-04-01
We report on symmetry properties of tensorial effective transport coefficients characteristic of many transport phenomena in porous systems at the macroscopic scale. The effective coefficients in the macroscopic models (derived by upscaling (volume averaging) the governing equations at the underlying scale) are obtained from the solution of closure problems that allow passing the information from the lower to the upper scale. The symmetry properties of the macroscopic coefficients are identified from a formal analysis of the closure problems and this is illustrated for several different physical mechanisms, namely, one-phase flow in homogeneous porous media involving inertial effects, slip flow in the creeping regime, momentum transport in a fracture relying on the Reynolds model including slip effects, single-phase flow in heterogeneous porous media embedding a porous matrix and a clear fluid region, two-phase momentum transport in homogeneous porous media, as well as dispersive heat and mass transport. The results from the analysis of these study cases are summarized as follows. For inertial single-phase flow, the apparent permeability tensor is irreducibly decomposed into its symmetric (viscous) and skew-symmetric (inertial) parts; for creeping slip-flow, the apparent permeability tensor is not symmetric; for one-phase slightly compressible gas flow in the slip regime within a fracture, the effective transmissivity tensor is symmetric, a result that remains valid in the absence of slip; for creeping one-phase flow in heterogeneous media, the permeability tensor is symmetric; for two-phase flow, we found the dominant permeability tensors to be symmetric, whereas the coupling tensors do not exhibit any special symmetry property; finally for dispersive heat transfer, the thermal conductivity tensors include a symmetric and a skew-symmetric part, the latter being a consequence of convective transport only. A similar result is achieved for mass dispersion. Beyond the
Red Cell Properties after Different Modes of Blood Transportation.
Makhro, Asya; Huisjes, Rick; Verhagen, Liesbeth P; Mañú-Pereira, María Del Mar; Llaudet-Planas, Esther; Petkova-Kirova, Polina; Wang, Jue; Eichler, Hermann; Bogdanova, Anna; van Wijk, Richard; Vives-Corrons, Joan-Lluís; Kaestner, Lars
2016-01-01
Transportation of blood samples is unavoidable for assessment of specific parameters in blood of patients with rare anemias, blood doping testing, or for research purposes. Despite the awareness that shipment may substantially alter multiple parameters, no study of that extent has been performed to assess these changes and optimize shipment conditions to reduce transportation-related artifacts. Here we investigate the changes in multiple parameters in blood of healthy donors over 72 h of simulated shipment conditions. Three different anticoagulants (K3EDTA, Sodium Heparin, and citrate-based CPDA) for two temperatures (4°C and room temperature) were tested to define the optimal transportation conditions. Parameters measured cover common cytology and biochemistry parameters (complete blood count, hematocrit, morphological examination), red blood cell (RBC) volume, ion content and density, membrane properties and stability (hemolysis, osmotic fragility, membrane heat stability, patch-clamp investigations, and formation of micro vesicles), Ca(2+) handling, RBC metabolism, activity of numerous enzymes, and O2 transport capacity. Our findings indicate that individual sets of parameters may require different shipment settings (anticoagulants, temperature). Most of the parameters except for ion (Na(+), K(+), Ca(2+)) handling and, possibly, reticulocytes counts, tend to favor transportation at 4°C. Whereas plasma and intraerythrocytic Ca(2+) cannot be accurately measured in the presence of chelators such as citrate and EDTA, the majority of Ca(2+)-dependent parameters are stabilized in CPDA samples. Even in blood samples from healthy donors transported using an optimized shipment protocol, the majority of parameters were stable within 24 h, a condition that may not hold for the samples of patients with rare anemias. This implies for as short as possible shipping using fast courier services to the closest expert laboratory at reach. Mobile laboratories or the travel of the
Red cell properties after different modes of blood transportation
Directory of Open Access Journals (Sweden)
Asya Makhro
2016-07-01
Full Text Available Transportation of blood samples is unavoidable for assessment of specific parameters in blood of patients with rare anemias, blood doping testing or for research purposes. Despite the awareness that shipment may substantially alter multiple parameters, no study of that extend has been performed to assess these changes and optimize shipment conditions to reduce transportation-related artifacts. Here we investigate the changes in multiple parameters in blood of healthy donors over 72 hours of simulated shipment conditions. Three different anticoagulants (K3EDTA, Sodium Heparin and citrate-based CPDA for two temperatures (4oC and room temperature were tested to define the optimal transportation conditions. Parameters measured cover common cytology and biochemistry parameters (complete blood count, hematocrit, morphological examination, red blood cell (RBC volume, ion content and density, membrane properties and stability (hemolysis, osmotic fragility, membrane heat stability, patch-clamp investigations and formation of micro vesicles, Ca2+ handling, RBC metabolism, activity of numerous enzymes and O2 transport capacity. Our findings indicate that individual sets of parameter may require different shipment settings (anticoagulants, temperature. Most of the parameters except for ion (Na+, K+, Ca2+ handling and, possibly, reticulocytes counts, tend to favor transportation at 4oC. Whereas plasma and intraerythrocytic Ca2+ cannot be accurately measured in the presence of chelators such as citrate and EDTA, majority of Ca2+-dependent parameters are stabilized in CPDA samples. Even in blood samples from healthy donors transported using optimized shipment protocol the majority of parameters were stable within 24 hours, the condition that may not hold for the samples of patients with rare anemias. This implies for the as short as possible shipping using fast courier services to the closest expert laboratory at reach. Mobile laboratories or the travel of the
Influence of biofilms on transport properties in porous media
Davit, Y.
2015-12-01
Microbial activity and biofilm growth in porous media can drastically modify transport properties such as permeability, longitudinal and transverse dispersion or effective reaction rates. Understanding these effects has proven to be a considerable challenge. Advances in this field have been hindered by the difficulty of modeling and visualizing these multi-phase non-linear effects across a broad range of spatial and temporal scales. To address these issues, we are developing a strategy that combines imaging techniques based on x-ray micro-tomography with homogenization of pore-scale transport equations. Here, we review recent progress in x-ray imaging of biofilms in porous media, with a particular focus on the contrast agents that are used to differentiate between the fluid and biofilm phases. We further show how the 3D distribution of the different phases can be used to extract specific information about the biofilm and how effective properties can be calculated via the resolution of closure problems. These closure problems are obtained using the method of volume averaging and must be adapted to the problem of interest. In hydrological systems, we show that a generic formulation for reactive solute transport is based on a domain decomposition approach at the micro-scale yielding macro-scale models reminiscent of multi-rate mass transfer approaches.
Transport properties of transition metal impurities on gold nanowires
Pontes, Renato B.; da Silva, Edison Z.; Fazzio, Adalberto; da Silva, Antônio J. R.
2009-03-01
Performing first principles density functional theory (DFT) we calculated the electronic and transport properties of a Au thin nanowire with transition metal atoms (Mn, Fe, Ni or Co) bridging the two sides of the Au nanowire. We will show that these systems have strong spin dependent transport properties and that the local symmetry can dramatically change them, leading to a significant spin polarized conductance. This spin dependent transport is also associated with the transition metal in the nanowire, in particular with the d-level positioning. Using Co, for example [1], when the symmetry permits the mixing between the wire s-orbitals with the transition metal d-states, there are interference effects that resemble Fano-like resonances with an anisotropy of 0.07 at the Fermi level. On the other hand, if this symmetry decouples such states, we simply have a sum of independent transmission channels and the calculated anisotropy was 0.23. The anisotropies for the other transition metals, as well as calculated transmittances for two Co impurities will also be presented [1] R. B. Pontes, E. Z. da Silva, A. Fazzio and Antônio J. R. da Silva, J. Am. Chem. Soc. 130 (30), 9897-903, 2008
Vera Steckel; Craig Merrill Clemons; Heiko Thoemen
2007-01-01
Composites of wood in a thermoplastic matrix (woodâplastic composites) are considered a low maintenance solution to using wood in outdoor applications. Knowledge of moisture uptake and transport properties would be useful in estimating moisture-related effects such as fungal attack and loss of mechanical strength. Our objectives were to determine how material...
Upscaling flow and transport properties in synthetic porous media
Jasinski, Lukasz; Dabrowski, Marcin
2015-04-01
Flow and transport through the porous media has instances in nature and industry: contaminant migration in geological formations, gas/oil extraction from proppant filled hydraulic fractures and surrounding porous matrix, underground carbon dioxide sequestration and many others. We would like to understand the behavior of propagating solute front in such medium, mainly flow preferential pathways and the solute dispersion due to the porous medium geometry. The motivation of our investigation is to find connection between the effective flow and transport properties and porous media geometry in 2D and 3D for large system sizes. The challenge is to discover a good way of upscaling flow and transport processes to obtain results comparable to these calculated on pore-scale in much faster way. We study synthetic porous media made of densely packed poly-disperse disk-or spherical-shaped grains in 2D and 3D, respectively. We use various protocols such as the random sequential addition (RSA) algorithm to generate densely packed grains. Imposed macroscopic pressure gradient invokes fluid flow through the pore space of generated porous medium samples. As the flow is considered in the low Reynolds number regime, a stationary velocity field is obtained by solving the Stokes equations by means of finite element method. Void space between the grains is accurately discretized by using body-fitting triangular or tetrahedral mesh. Finally, pure advection of a front carried by the velocity field is studied. Periodicity in all directions is applied to microstructure, flow and transport processes. Effective permeability of the media can be calculated by integrating the velocity field on cross sections, whereas effective dispersion coefficient is deduced by application of centered moment methods on the concentration field of transported solute in time. The effective parameters are investigated as a function of geometrical parameters of the media, such as porosity, specific surface area
Diffuse galactic gamma rays at intermediate and high latitudes. I. Constraints on the ISM properties
International Nuclear Information System (INIS)
Cholis, Ilias; Tavakoli, Maryam; Evoli, Carmelo; Ullio, Piero; Maccione, Luca
2012-01-01
We study the high latitude (|b| > 10°) diffuse γ-ray emission in the Galaxy in light of the recently published data from the Fermi collaboration at energies between 100 MeV and 100 GeV. The unprecedented accuracy in these measurements allows to probe and constrain the properties of sources and propagation of cosmic rays (CRs) in the Galaxy, as well as confirming conventional assumptions made on the interstellar medium (ISM). Using the publicly available DRAGON code, that has been shown to reproduce local measurements of CRs, we study assumptions made in the literature on atomic (HI) and molecular hydrogen (H2) gas distributions in the ISM, and non spatially uniform models of diffusion in the Galaxy. By performing a combined analysis of CR and γ-ray spectra, we derive constraints on the properties of the ISM gas distribution and the vertical scale height of galactic CR diffusion, which may have implications also on indirect Dark Matter detection. We also discuss some of the possible interpretations of the break at high rigidity in CR protons and helium spectra, recently observed by PAMELA and their impact on γ-rays
Energy Technology Data Exchange (ETDEWEB)
Cholis, Ilias; Tavakoli, Maryam; Ullio, Piero [SISSA, Trieste (Italy); INFN, Trieste (Italy); Evoli, Carmelo [SISSA, Trieste (Italy); Chinese Academy of Sciences, Beijing (China). National Astronomical Observatories; Maccione, Luca [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany)
2011-06-15
We study the high latitude (vertical stroke b vertical stroke >10 ) diffuse {gamma}-ray emission in the Galaxy in light of the recently published data from the Fermi collaboration at energies between 100 MeV and 100 GeV. The unprecedented accuracy in these measurements allows to probe and constrain the properties of sources and propagation of cosmic rays (CRs) in the Galaxy, as well as confirming conventional assumptions made on the interstellar medium (ISM). Using the publicly available DRAGON code, that has been shown to reproduce local measurements of CRs, we study assumptions made in the literature on HI and H2 gas distributions in the ISM, and non spatially uniform models of diffusion in the Galaxy. By performing a combined analysis of CR and {gamma}-ray spectra, we derive constraints on the properties of the ISM gas distribution and the vertical scale height of galactic CR diffusion, which may have implications also on indirect Dark Matter detection. We also discuss some of the possible interpretations of the break at {proportional_to}230 GeV in CR protons and helium spectra, recently observed by PAMELA and their impact on {gamma}-rays. (orig.)
International Nuclear Information System (INIS)
Cholis, Ilias; Tavakoli, Maryam; Ullio, Piero; Evoli, Carmelo
2011-06-01
We study the high latitude (vertical stroke b vertical stroke >10 ) diffuse γ-ray emission in the Galaxy in light of the recently published data from the Fermi collaboration at energies between 100 MeV and 100 GeV. The unprecedented accuracy in these measurements allows to probe and constrain the properties of sources and propagation of cosmic rays (CRs) in the Galaxy, as well as confirming conventional assumptions made on the interstellar medium (ISM). Using the publicly available DRAGON code, that has been shown to reproduce local measurements of CRs, we study assumptions made in the literature on HI and H2 gas distributions in the ISM, and non spatially uniform models of diffusion in the Galaxy. By performing a combined analysis of CR and γ-ray spectra, we derive constraints on the properties of the ISM gas distribution and the vertical scale height of galactic CR diffusion, which may have implications also on indirect Dark Matter detection. We also discuss some of the possible interpretations of the break at ∝230 GeV in CR protons and helium spectra, recently observed by PAMELA and their impact on γ-rays. (orig.)
A colloid-facilitated transport model with variable colloid transport properties
Robinson, Bruce A.; Wolfsberg, Andrew V.; Viswanathan, Hari S.; Reimus, Paul W.
2007-05-01
Anomalous contaminant transport velocities in groundwater for species generally considered to be immobile are often attributed to the mechanism of colloid-facilitated transport. In some of the field observations attributed to colloid facilitation, an extremely small fraction of the total contaminant mass introduced to the groundwater is detected downstream. In this study, a new model of colloid-facilitated contaminant transport is proposed that explains this phenomenon as the variability of mobility of individual colloids in the population. The process of retardation via attachment and detachment of colloids on immobile surfaces is often modeled with time and space invariant parameters; here it is modeled assuming a diverse population of transport properties that account for the inherent variability of colloid size, surface charge and chemical properties, mineralogy, and the concomitant impact on colloid mobility. When the contaminant is assumed to irreversibly attach to or form colloids, the migration of the contaminant plume exhibits extremely non-Fickian behavior. The plume's center of mass travels with a velocity governed by the groundwater velocity divided by the mean colloid retardation factor. However, small quantities of contaminant attached to a few highly mobile colloids travel at velocities up to the groundwater velocity, far exceeding the velocity of the centroid of the plume. This paper introduces the colloid diversity model, presents some sensitivity calculations for an idealized case, and discusses the implications of such a model on data needs, simulation of field observations, and model scaling.
Flow, transport and diffusion in random geometries I: a MLMC algorithm
Canuto, Claudio
2015-01-07
Multilevel Monte Carlo (MLMC) is an efficient and flexible solution for the propagation of uncertainties in complex models, where an explicit parametrization of the input randomness is not available or too expensive. We propose a general-purpose algorithm and computational code for the solution of Partial Differential Equations (PDEs) on random geoemtry and with random parameters. We make use of the key idea of MLMC, based on different discretization levels, extending it in a more general context, making use of a hierarchy of physical resolution scales, solvers, models and other numerical/geometrical discretization parameters. Modifications of the classical MLMC estimators are proposed to further reduce variance in cases where analytical convergence rates and asymptotic regimes are not available. Spheres, ellipsoids and general convex-shaped grains are placed randomly in the domain with different placing/packing algorithms and the effective properties of the heterogeneous medium are computed. These are, for example, effective diffusivities, conductivities, and reaction rates. The implementation of the Monte-Carlo estimators, the statistical samples and each single solver is done efficiently in parallel.
A study of atmospheric diffusion from the LANDSAT imagery. [pollution transport over the ocean
Dejesusparada, N. (Principal Investigator); Viswanadham, Y.; Torsani, J. A.
1981-01-01
LANDSAT multispectral scanner data of the smoke plumes which originated in eastern Cabo Frio, Brazil and crossed over into the Atlantic Ocean, are analyzed to illustrate how high resolution LANDSAT imagery can aid meteorologists in evaluating specific air pollution events. The eleven LANDSAT images selected are for different months and years. The results show that diffusion is governed primarily by water and air temperature differences. With colder water, low level air is very stable and the vertical diffusion is minimal; but water warmer than the air induces vigorous diffusion. The applicability of three empirical methods for determining the horizontal eddy diffusivity coefficient in the Gaussian plume formula was evaluated with the estimated standard deviation of the crosswind distribution of material in the plume from the LANDSAT imagery. The vertical diffusion coefficient in stable conditions is estimated using Weinstock's formulation. These results form a data base for use in the development and validation of meso scale atmospheric diffusion models.
Structural and robustness properties of smart-city transportation networks
International Nuclear Information System (INIS)
Zhang Zhen-Gang; Ding Zhuo; Fan Jing-Fang; Chen Xiao-Song; Meng Jun; Ye Fang-Fu; Ding Yi-Min
2015-01-01
The concept of smart city gives an excellent resolution to construct and develop modern cities, and also demands infrastructure construction. How to build a safe, stable, and highly efficient public transportation system becomes an important topic in the process of city construction. In this work, we study the structural and robustness properties of transportation networks and their sub-networks. We introduce a complementary network model to study the relevance and complementarity between bus network and subway network. Our numerical results show that the mutual supplement of networks can improve the network robustness. This conclusion provides a theoretical basis for the construction of public traffic networks, and it also supports reasonable operation of managing smart cities. (rapid communication)
Thermal transport properties of antimonene: an ab initio study.
Wang, Shudong; Wang, Wenhua; Zhao, Guojun
2016-11-16
Searching for low thermal conductivity materials is crucial for thermoelectric devices. Here we report on the phonon transport properties of recently fabricated single layer antimony, antimonene [Ares, et al., Adv. Mater., 2016, 28, 6332]. Ab initio calculations in combination with the Boltzmann transport equation (BTE) for phonons show that antimonene has a low lattice thermal conductivity (15.1 W m -1 K -1 at 300 K), indicating its potential thermoelectric applications. The low lattice thermal conductivity is due to its small group velocity, low Debye temperature and large buckling height. We also investigate in detail the mode contributions to total thermal conductivity and find at low frequency that the longitudinal acoustic (LA) branch dominates the thermal conductivity. Moreover, we show that the lattice thermal conductivity of antimonene can further be reduced by minimizing the sample size. Our findings open the field for thermoelectric applications based on antimonene.
Briggs, S. A.; Sleep, B. E.; McKelvie, J. R. M.; Krol, M.
2015-12-01
Bentonite is a naturally occurring clay-rich sediment containing montmorillonite, a smectitic clay mineral that has a high cation exchange capacity and swells upon contact with water. Owing to these characteristics, highly compacted bentonite (HCB) is an often included component of engineered barrier systems (EBS) designed to protect used fuel containers (UFCs) in deep geological repositories (DGR) for high-level nuclear waste. The low water activity and high swelling pressure of HCB suppresses microbial activity and the related production of sulphide that could cause microbiologically influenced corrosion (MIC) of UFCs The Canadian Nuclear Waste Management Organization (NWMO) has chosen a UFC that consists of an inner steel core and outer copper coating which is resistant to corrosion. However, under anaerobic conditions, MIC can still contribute to UFC corrosion if sulphides are present in the groundwater. Therefore the EBS consisting of bentonite blocks and pellets has been designed to impede the movement of sulphides to the UFC. In order to examine the effectiveness of the EBS, a 3D numerical model was developed capable of simulating the diffusive transport of sulphide within the NWMO EBS. The model was developed using COMSOL Multiphysics, a finite element software package and is parametric which allows the impact of different repository layouts to be assessed. The developed model was of the entire NWMO placement room, as well as, a stand-alone UFC and included conservative assumptions such as a fully saturated system and a constant concentration boundary condition. The results showed that the highest sulphide flux occurred at the semi-spherical end caps of the UFC. Further studies examined the effect of sulphide hotspots and fractures, representing possible EBS failure mechanisms. The model results highlight that even with conservative assumptions the chosen EBS will effectively protect the UFC from microbiologically influenced corrosion.
International Nuclear Information System (INIS)
Kostela, J.; Elmgren, M.; Almgren, M.
2005-01-01
The objective of this study was to investigate the electrochemical behaviour of the divalent redox active surfactant, N-cetyl-N'-methylviologen (CMV), in bicontinuous cubic and lamellar phases. The liquid crystalline phases were prepared from the system glycerolmonooleate (GMO)-water (and brine)-cationic surfactant. A comparison of the phase behaviour of GMO with the monovalent cetyltrimethylammonium bromide (CTAB) and the divalent CMV surfactant showed that the surfactants gave about the same effect at the same surface charge density. The electrochemical measurements were made with a mixture of CTAB and CMV as the surfactant. Cyclic voltammetry was used to study the electrochemistry of CMV incorporated in the cubic and lamellar phases that were spread on a gold electrode. The E 0 -values in the cubic samples were more negative (-0.55 V versus SCE) than in the lamellar samples (-0.53 V versus SCE). This can be explained by the higher charge density in the lamellar phase. The diffusion coefficients were also measured in the cubic phase. The mass transport is slowed down about fifty times in the cubic phase compared to in the pure electrolyte. The concentration dependence on the diffusion coefficient was also investigated. No electron hopping could be observed, which suggest that diffusional movement of the redox probe is the main source of charge transport. By placing the samples on a conducting glass slide, spectroelectrochemical investigations were performed. In the lamellar phase strong dimerization was detected at high concentration of viologen, but much less in the cubic phase
Miao, Zheng; He, Ya-Ling; Zou, Jin-Qiang
Transport phenomena in the gas diffusion layer (GDL) are of vital importance for the operation of direct methanol fuel cells (DMFCs). In this work, a two-phase mass transport model is developed to investigate the effects of anisotropic characteristics of a GDL, including the inherent anisotropy, deformation, and electrical and thermal contact resistances, on the coupled species, charges and thermal transport processes in a DMFC. In this model, methanol crossover and non-equilibrium evaporation/condensation of water and methanol are considered. The multistep electrochemical mechanisms are used to obtain a detailed description of the kinetics of methanol oxidization reaction (MOR) in both the anode and cathode catalyst layers (CLs). The numerical results show that the anisotropy of the GDL has a great effect on the distribution of species concentration, overpotential, local current density, and temperature. The deformation of the GDL depresses the transport of species through the GDL, particularly methanol diffusion in anode GDL, but facilitates the transport of electron and the removal of heat. The electrical contact resistance plays an important role in determining the cell performance.
Energy Technology Data Exchange (ETDEWEB)
Miao, Zheng; He, Ya-Ling; Zou, Jin-Qiang [State Key Laboratory of Multiphase Flow in Power Engineering, School of Energy and Power Engineering, Xi' an Jiaotong University, Xi' an, Shaanxi 710049 (China)
2010-06-01
Transport phenomena in the gas diffusion layer (GDL) are of vital importance for the operation of direct methanol fuel cells (DMFCs). In this work, a two-phase mass transport model is developed to investigate the effects of anisotropic characteristics of a GDL, including the inherent anisotropy, deformation, and electrical and thermal contact resistances, on the coupled species, charges and thermal transport processes in a DMFC. In this model, methanol crossover and non-equilibrium evaporation/condensation of water and methanol are considered. The multistep electrochemical mechanisms are used to obtain a detailed description of the kinetics of methanol oxidization reaction (MOR) in both the anode and cathode catalyst layers (CLs). The numerical results show that the anisotropy of the GDL has a great effect on the distribution of species concentration, overpotential, local current density, and temperature. The deformation of the GDL depresses the transport of species through the GDL, particularly methanol diffusion in anode GDL, but facilitates the transport of electron and the removal of heat. The electrical contact resistance plays an important role in determining the cell performance. (author)
International Nuclear Information System (INIS)
Alonso-Vargas, G.
1991-01-01
A computer program has been developed which uses a technique of synthetic acceleration by diffusion by analytical schemes. Both in the diffusion equation as in that of transport, analytical schemes were used which allowed a substantial time saving in the number of iterations required by source iteration method to obtain the K e ff. The program developed ASD (Synthetic Diffusion Acceleration) by diffusion was written in FORTRAN and can be executed on a personal computer with a hard disc and mathematical O-processor. The program is unlimited as to the number of regions and energy groups. The results obtained by the ASD program for K e ff is nearly completely concordant with those of obtained utilizing the ANISN-PC code for different analytical type problems in this work. The ASD program allowed obtention of an approximate solution of the neutron transport equation with a relatively low number of internal reiterations with good precision. One of its applications would be in the direct determinations of axial distribution neutronic flow in a fuel assembly as well as in the obtention of the effective multiplication factor. (Author)
Directory of Open Access Journals (Sweden)
Saulo Frietas
2012-01-01
Full Text Available An advection scheme, which maintains the initial monotonic characteristics of a tracer field being transported and at the same time produces low numerical diffusion, is implemented in the Coupled Chemistry-Aerosol-Tracer Transport model to the Brazilian developments on the Regional Atmospheric Modeling System (CCATT-BRAMS. Several comparisons of transport modeling using the new and original (non-monotonic CCATT-BRAMS formulations are performed. Idealized 2-D non-divergent or divergent and stationary or time-dependent wind fields are used to transport sharply localized tracer distributions, as well as to verify if an existent correlation of the mass mixing ratios of two interrelated tracers is kept during the transport simulation. Further comparisons are performed using realistic 3-D wind fields. We then perform full simulations of real cases using data assimilation and complete atmospheric physics. In these simulations, we address the impacts of both advection schemes on the transport of biomass burning emissions and the formation of secondary species from non-linear chemical reactions of precursors. The results show that the new scheme produces much more realistic transport patterns, without generating spurious oscillations and under- and overshoots or spreading mass away from the local peaks. Increasing the numerical diffusion in the original scheme in order to remove the spurious oscillations and maintain the monotonicity of the transported field causes excessive smoothing in the tracer distribution, reducing the local gradients and maximum values and unrealistically spreading mass away from the local peaks. As a result, huge differences (hundreds of % for relatively inert tracers (like carbon monoxide are found in the smoke plume cores. In terms of the secondary chemical species formed by non-linear reactions (like ozone, we found differences of up to 50% in our simulations.
Studies on the electrical transport properties of carbon nanotube composites
Tarlton, Taylor Warren
This work presents a probabilistic approach to model the electrical transport properties of carbon nanotube composite materials. A pseudo-random generation method is presented with the ability to generate 3-D samples with a variety of different configurations. Periodic boundary conditions are employed in the directions perpendicular to transport to minimize edge effects. Simulations produce values for drift velocity, carrier mobility, and conductivity in samples that account for geometrical features resembling those found in the lab. All results show an excellent agreement to the well-known power law characteristic of percolation processes, which is used to compare across simulations. The effect of sample morphology, like nanotube waviness and aspect ratio, and agglomeration on charge transport within CNT composites is evaluated within this model. This study determines the optimum simulation box-sizes that lead to minimize size-effects without rendering the simulation unaffordable. In addition, physical parameters within the model are characterized, involving various density functional theory calculations within Atomistix Toolkit. Finite element calculations have been performed to solve Maxwell's Equations for static fields in the COMSOL Multiphysics software package in order to better understand the behavior of the electric field within the composite material to further improve the model within this work. The types of composites studied within this work are often studied for use in electromagnetic shielding, electrostatic reduction, or even monitoring structural changes due to compression, stretching, or damage through their effect on the conductivity. However, experimental works have shown that based on various processing techniques the electrical properties of specific composites can vary widely. Therefore, the goal of this work has been to form a model with the ability to accurately predict the conductive properties as a function physical characteristics of the
Ade, C J; Broxterman, R M; Moore, A D; Barstow, T J
2017-04-01
We have previously predicted that the decrease in maximal oxygen uptake (V̇o 2max ) that accompanies time in microgravity reflects decrements in both convective and diffusive O 2 transport to the mitochondria of the contracting myocytes. The aim of this investigation was therefore to quantify the relative changes in convective O 2 transport (Q̇o 2 ) and O 2 diffusing capacity (Do 2 ) following long-duration spaceflight. In nine astronauts, resting hemoglobin concentration ([Hb]), V̇o 2max , maximal cardiac output (Q̇ Tmax ), and differences in arterial and venous O 2 contents ([Formula: see text]-[Formula: see text]) were obtained retrospectively for International Space Station Increments 19-33 (April 2009-November 2012). Q̇o 2 and Do 2 were calculated from these variables via integration of Fick's Principle of Mass Conservation and Fick's Law of Diffusion. V̇o 2max significantly decreased from pre- to postflight (-53.9 ± 45.5%, P = 0.008). The significant decrease in Q̇ Tmax (-7.8 ± 9.1%, P = 0.05), despite an unchanged [Hb], resulted in a significantly decreased Q̇o 2 (-11.4 ± 10.5%, P = 0.02). Do 2 significantly decreased from pre- to postflight by -27.5 ± 24.5% ( P = 0.04), as did the peak [Formula: see text]-[Formula: see text] (-9.2 ± 7.5%, P = 0.007). With the use of linear regression analysis, changes in V̇o 2max were significantly correlated with changes in Do 2 ( R 2 = 0.47; P = 0.04). These data suggest that spaceflight decreases both convective and diffusive O 2 transport. These results have practical implications for future long-duration space missions and highlight the need to resolve the specific mechanisms underlying these spaceflight-induced changes along the O 2 transport pathway. NEW & NOTEWORTHY Long-duration spaceflight elicited a significant decrease in maximal oxygen uptake. Given the adverse physiological adaptations to microgravity along the O 2 transport pathway that have been reported, an integrative
Electron transport properties of ordered networks using carbon nanotubes
International Nuclear Information System (INIS)
Romo-Herrera, J M; Terrones, M; Terrones, H; Meunier, Vincent
2008-01-01
The electronic transport properties of ordered networks using carbon nanotubes as building blocks (ON-CNTs) are investigated within the framework of a multiterminal Landauer-Buttiker formalism using an s,p x ,p y ,p z parameterization of the tight-binding Hamiltonian for carbon. The networks exhibit electron pathway selectiveness, which is shown to depend on the atomic structure of the network nodes imposed by the specific architecture of the network and the distribution of its defects (non-hexagonal rings). This work represents the first understandings towards leading current through well-defined trajectories along an organic nanocircuit
Perovskite solid electrolytes: Structure, transport properties and fuel cell applications
DEFF Research Database (Denmark)
Bonanos, N.; Knight, K.S.; Ellis, B.
1995-01-01
vapour transfer in a cell in which the perovskite is exposed to wet hydrogen on both sides. The evolution of transport properties with temperature is discussed in relation to structure. Neutron diffraction studies of doped and undoped barium cerate are reported, revealing a series of phase transitions......Doped barium cerate perovskites, first investigated by Iwahara and co-workers, have ionic conductivities of the order of 20 mS/cm at 800 degrees C making them attractive as fuel cell electrolytes for this temperature region. They have been used to construct laboratory scale fuel cells, which...
Electrical and thermal transport properties of uranium and plutonium carbides
International Nuclear Information System (INIS)
Lewis, H.D.; Kerrisk, J.F.
1976-09-01
Contributions of many authors are outlined with respect to the experimental measurement methods used and characteristics of the sample materials. Discussions treat the qualitative effects of sample material composition; oxygen, nitrogen, and nickel concentrations; porosity; microstructural variations; and the variability in transport property values obtained by the various investigators. Temperature-dependent values are suggested for the electrical resistivities and thermal conductivities of selected carbide compositions based on a comparative evaluation of the available data and the effects of variation in the characteristics of sample materials
Thermodynamic and transport properties of cryogenic propellants and related fluids
Johnson, V. J.
1973-01-01
Significant advances have been made in recent years in the quality and range of thermophysical data for the cryogenic propellants, pressurants, and inertants. A review of recently completed and current data compilation projects for helium, hydrogen, argon, nitrogen, oxygen, fluorine, and methane is given together with recommended references for thermodynamic and transport property data tables for these fluids. Modern techniques in the plotting of thermodynamic charts from tabular data (or from functions such as the equation of state) have greatly improved their precision and value. A list of such charts is included.
Horváth, Barbara; Kawakita, Jin; Chikyow, Toyohiro
2014-06-25
This paper describes the interface reactions and diffusion between silver/polypyrrole (Ag/PPy) composite and silicon substrate. This composite material can be used as a novel technique for 3D-LSI (large-scale integration) by the fast infilling of through-silicon vias (TSV). By immersion of the silicon wafer with via holes into the dispersed solution of Ag/PPy composite, the holes are filled with the composite. It is important to develop a layer between the composite and the Si substrate with good diffusion barrier and adhesion characteristics. In this paper, SiOx and two types of SiOxNy barrier layers with various thicknesses were investigated. The interface structure between the Si substrate, the barrier, and the Ag/PPy composite was characterized by transmission electron microscopy. The adhesion and diffusion properties of the layers were established for Ag/PPy composite. Increasing thickness of SiOx proved to permit less Ag to transport into the Si substrate. SiOxNy barrier layers showed very good diffusion barrier characteristics; however, their adhesion depended strongly on their composition. A barrier layer composition with good adhesion and Ag barrier properties has been identified in this paper. These results are useful for filling conductive metal/polymer composites into TSV.
Liu, Lin; Zheng, Liancun; Liu, Fawang; Zhang, Xinxin
2016-09-01
An improved Cattaneo-Christov flux model is proposed which can be used to capture the effects of the time and spatial relaxations, the time and spatial inhomogeneous diffusion and the spatial transition probability of cell transport in a highly non-homogeneous medium. Solutions are obtained by numerical discretization method where the time and spatial fractional derivative are discretized by the L1-approximation and shifted Grünwald definition, respectively. The solvability, stability and convergence of the numerical method for the special case of the Cattaneo-Christov equation are proved. Results indicate that the fractional convection diffusion-wave equation is an evolution equation which displays the coexisting characteristics of parabolicity and hyperbolicity. In other words, for α in (0, 1), the cells transport occupies the characteristics of coupling convection diffusion and wave spreading. Moreover, the effects of pertinent time parameter, time and spatial fractional derivative parameters, relaxation parameter, weight coefficient and the convection velocity on the anomalous transport of cells are shown graphically and analyzed in detail.
Influence of the Solar Cycle on Turbulence Properties and Cosmic-Ray Diffusion
Zhao, L.-L.; Adhikari, L.; Zank, G. P.; Hu, Q.; Feng, X. S.
2018-04-01
The solar cycle dependence of various turbulence quantities and cosmic-ray (CR) diffusion coefficients is investigated by using OMNI 1 minute resolution data over 22 years. We employ Elsässer variables z ± to calculate the magnetic field turbulence energy and correlation lengths for both the inwardly and outwardly directed interplanetary magnetic field (IMF). We present the temporal evolution of both large-scale solar wind (SW) plasma variables and small-scale magnetic fluctuations. Based on these observed quantities, we study the influence of solar activity on CR parallel and perpendicular diffusion using quasi-linear theory and nonlinear guiding center theory, respectively. We also evaluate the radial evolution of the CR diffusion coefficients by using the boundary conditions for different solar activity levels. We find that in the ecliptic plane at 1 au (1), the large-scale SW temperature T, velocity V sw, Alfvén speed V A , and IMF magnitude B 0 are positively related to solar activity; (2) the fluctuating magnetic energy density , residual energy E D , and corresponding correlation functions all have an obvious solar cycle dependence. The residual energy E D is always negative, which indicates that the energy in magnetic fluctuations is larger than the energy in kinetic fluctuations, especially at solar maximum; (3) the correlation length λ for magnetic fluctuations does not show significant solar cycle variation; (4) the temporally varying shear source of turbulence, which is most important in the inner heliosphere, depends on the solar cycle; (5) small-scale fluctuations may not depend on the direction of the background magnetic field; and (6) high levels of SW fluctuations will increase CR perpendicular diffusion and decrease CR parallel diffusion, but this trend can be masked if the background IMF changes in concert with turbulence in response to solar activity. These results provide quantitative inputs for both turbulence transport models and CR
Stacking dependence of carrier transport properties in multilayered black phosphorous.
Sengupta, A; Audiffred, M; Heine, T; Niehaus, T A
2016-02-24
We present the effect of different stacking orders on carrier transport properties of multi-layer black phosphorous. We consider three different stacking orders AAA, ABA and ACA, with increasing number of layers (from 2 to 6 layers). We employ a hierarchical approach in density functional theory (DFT), with structural simulations performed with generalized gradient approximation (GGA) and the bandstructure, carrier effective masses and optical properties evaluated with the meta-generalized gradient approximation (MGGA). The carrier transmission in the various black phosphorous sheets was carried out with the non-equilibrium green's function (NEGF) approach. The results show that ACA stacking has the highest electron and hole transmission probabilities. The results show tunability for a wide range of band-gaps, carrier effective masses and transmission with a great promise for lattice engineering (stacking order and layers) in black phosphorous.
Transport of beta-blockers and calcium antagonists by diffusion in cat myocardium
DEFF Research Database (Denmark)
Haunsø, Stig; Sejrsen, Per; Svendsen, Jesper Hastrup
1991-01-01
. In anesthetized cats the hearts were excised. Apparent diffusion coefficients in cat myocardium at 37 degrees C (D'37) for 14C-verapamil (protein bound), 3H-metoprolol (lipophilic), 3H-atenolol (hydrophilic), and 3H-propranolol (lipophilic and protein bound) were determined by means of a "true transient diffusion...
Elastic properties and electron transport in InAs nanowires
Energy Technology Data Exchange (ETDEWEB)
Migunov, Vadim
2013-02-22
The electron transport and elastic properties of InAs nanowires grown by chemical vapor deposition on InAs (001) substrate were studied experimentally, in-situ in a transmission electron microscope (TEM). A TEM holder allowing the measurement of a nanoforce while simultaneous imaging nanowire bending was used. Diffraction images from local areas of the wire were recorded to correlate elastic properties with the atomic structure of the nanowires. Another TEM holder allowing the application of electrical bias between the nanowire and an apex of a metallic needle while simultaneous imaging the nanowire in TEM or performing electron holography was used to detect mechanical vibrations in mechanical study or holographical observation of the nanowire inner potential in the electron transport studies. The combination of the scanning probe methods with TEM allows to correlate the measured electric and elastic properties of the nanowires with direct identification of their atomic structure. It was found that the nanowires have different atomic structures and different stacking fault defect densities that impacts critically on the elastic properties and electric transport. The unique methods, that were applied in this work, allowed to obtain dependencies of resistivity and Young's modulus of left angle 111 right angle -oriented InAs nanowires on defect density and diameter. It was found that the higher is the defect density the higher are the resistivity and the Young's modulus. Regarding the resistivity, it was deduced that the stacking faults increase the scattering of the electrons in the nanowire. These findings are consistent with the literature, however, the effect described by the other groups is not so pronounced. This difference can be attributed to the significant incompleteness of the physical models used for the data analysis. Regarding the elastic modulus, there are several mechanisms affecting the elasticity of the nanowires discussed in the thesis. It
Bath, B D; Scott, E R; Phipps, J B; White, H S
2000-12-01
Scanning electrochemical microscopy (SECM) is used to measure spatially localized diffusive and iontophoretic transport rates in hairless mouse skin. Molecular fluxes within individual hair follicles are quantified by measuring the rate at which redox-active probe molecules emerge from the follicle. The influence of an applied current on the flux of an anion (ascorbate), a cation (ferrocenylmethyltrimethylammonium), and a neutral molecule (acetaminophen) is used to determine the contributions of diffusion, migration, and electroosmosis to iontophoretic transport. The direction of electroosmotic transport is consistent with hair follicles possessing a net negative charge at neutral pH. Electroosmosis results in a modest increase in the transport rate of the neutral molecule (a factor of approximately 2.4x at an iontophoretic current density of 0.1 mA/cm(2)). Larger enhancements in the flux of the electrically charged species are associated with migration. The electroosmotic flow velocity within hair follicles is established to be 0.5 (+/-0.1) microm/s at 0.1 mA/cm(2), independent of the electrical charge of permeant. The net volume flow rate across skin resulting from electroosmosis in hair follicles is estimated to be 0.3 microL/cm(2)h. The results suggest that hair follicles are a significant pathway for electroosmotic solution flow during iontophoresis. The radius of the hair follicle openings in hairless mouse skin is measured to be 21 +/- 5 microm. Copyright 2000 Wiley-Liss, Inc.
FLUID- THERMODYNAMIC AND TRANSPORT PROPERTIES OF FLUIDS (IBM PC VERSION)
Fessler, T. E.
1994-01-01
The accurate computation of the thermodynamic and transport properties of fluids is a necessity for many engineering calculations. The FLUID program was developed to calculate the thermodynamic and transport properties of pure fluids in both the liquid and gas phases. Fluid properties are calculated using a simple gas model, empirical corrections, and an efficient numerical interpolation scheme. FLUID produces results that are in very good agreement with measured values, while being much faster than older more complex programs developed for the same purpose. A Van der Waals equation of state model is used to obtain approximate state values. These values are corrected for real-gas effects by model correction factors obtained from tables based on experimental data. These tables also accurately compensate for the special circumstances which arise whenever phase conditions occur. Viscosity and thermal conductivity values are computed directly from tables. Interpolation within tables is based on Lagrange's three point formula. A set of tables must be generated for each fluid implemented. FLUID currently contains tables for nine fluids including dry air and steam. The user can add tables for any fluid for which adequate thermal property data is available. The FLUID routine is structured so that it may easily be incorporated into engineering programs. The IBM 360 version of FLUID was developed in 1977. It is written in FORTRAN IV and has been implemented on an IBM 360 with a central memory requirement of approximately 222K of 8 bit bytes. The IBM PC version of FLUID is written in Microsoft FORTRAN 77 and has been implemented on an IBM PC with a memory requirement of 128K of 8 bit bytes. The IBM PC version of FLUID was developed in 1986.
FLUID- THERMODYNAMIC AND TRANSPORT PROPERTIES OF FLUIDS (IBM VERSION)
Fessler, T. E.
1994-01-01
The accurate computation of the thermodynamic and transport properties of fluids is a necessity for many engineering calculations. The FLUID program was developed to calculate the thermodynamic and transport properties of pure fluids in both the liquid and gas phases. Fluid properties are calculated using a simple gas model, empirical corrections, and an efficient numerical interpolation scheme. FLUID produces results that are in very good agreement with measured values, while being much faster than older more complex programs developed for the same purpose. A Van der Waals equation of state model is used to obtain approximate state values. These values are corrected for real-gas effects by model correction factors obtained from tables based on experimental data. These tables also accurately compensate for the special circumstances which arise whenever phase conditions occur. Viscosity and thermal conductivity values are computed directly from tables. Interpolation within tables is based on Lagrange's three point formula. A set of tables must be generated for each fluid implemented. FLUID currently contains tables for nine fluids including dry air and steam. The user can add tables for any fluid for which adequate thermal property data is available. The FLUID routine is structured so that it may easily be incorporated into engineering programs. The IBM 360 version of FLUID was developed in 1977. It is written in FORTRAN IV and has been implemented on an IBM 360 with a central memory requirement of approximately 222K of 8 bit bytes. The IBM PC version of FLUID is written in Microsoft FORTRAN 77 and has been implemented on an IBM PC with a memory requirement of 128K of 8 bit bytes. The IBM PC version of FLUID was developed in 1986.
Allen, Rebecca
2011-05-01
An increase in the earth’s surface temperature has been directly linked to the rise of carbon dioxide (CO2) levels In the atmosphere and an enhanced greenhouse effect. CO2 sequestration is one of the proposed mitigation Strategies in the effort to reduce atmospheric CO2 concentrations. Globally speaking, saline aquifers provide an adequate storage capacity for the world’s carbon emissions, and CO2 sequestration projects are currently underway in countries such as Norway, Germany, Japan, USA, and others. Numerical simulators serve as predictive tools for CO2 storage, yet must model fluid transport behavior while coupling different transport processes together accurately. With regards to CO2 sequestration, an extensive amount of research has been done on the diffusive-convective transport that occurs under a cap of CO2-saturated fluid, which results after CO2 is injected into an aquifer and spreads laterally under an area of low permeability. The diffusive-convective modeling reveals an enhanced storage capacity in saline aquifers, due to the density increase between pure fluid and CO2‐saturated fluid. This work presents the transport modeling equations that are used for diffusive- convective modeling. A cell-centered finite difference method is used, and simulations are run using MATLAB. Two cases are explored in order to compare the results from this work’s self-generated code with the results published in literature. Simulation results match relatively well, and the discrepancy for a delayed onset time of convective transport observed in this work is attributed to numerical artifacts. In fact, onset time in this work is directly attributed to the instability of the physical system: this instability arises from non-linear coupling of fluid flow, transport, and convection, but is triggered by numerical errors in these simulations. Results from this work enable the computation of a value for the numerical constant that appears in the onset time equation that
Growth and anisotropic transport properties of self-assembled InAs nanostructures in InP
Energy Technology Data Exchange (ETDEWEB)
Bierwagen, O.
2007-12-20
Self-assembled InAs nanostructures in InP, comprising quantum wells, quantum wires, and quantum dots, are studied in terms of their formation and properties. In particular, the structural, optical, and anisotropic transport properties of the nanostructures are investigated. The focus is a comprehending exploration of the anisotropic in-plane transport in large ensembles of laterally coupled InAs nanostructures. The self-assembled Stranski-Krastanov growth of InAs nanostructures is studied by gas-source molecular beam epitaxy on both nominally oriented and vicinal InP(001). Optical polarization of the interband transitions arising from the nanostructure type is demonstrated by photoluminescence and transmission spectroscopy. The experimentally convenient four-contact van der Pauw Hall measurement of rectangularly shaped semiconductors, usually applied to isotropic systems, is extended to yield the anisotropic transport properties. Temperature dependent transport measurements are performed in large ensembles of laterally closely spaced nanostructures. The transport of quantum wire-, quantum dash- and quantum dot containing samples is highly anisotropic with the principal axes of conductivity aligned to the <110> directions. The direction of higher mobility is [ anti 110], which is parallel to the direction of the quantum wires. In extreme cases, the anisotropies exceed 30 for electrons, and 100 for holes. The extreme anisotropy for holes is due to diffusive transport through extended states in the [ anti 110], and hopping transport through laterally localized states in the [110] direction, within the same sample. A novel 5-terminal electronic switching device based on gate-controlled transport anisotropy is proposed. The gate-control of the transport anisotropy in modulation-doped, self-organized InAs quantum wires embedded in InP is demonstrated. (orig.)
Growth and anisotropic transport properties of self-assembled InAs nanostructures in InP
International Nuclear Information System (INIS)
Bierwagen, O.
2007-01-01
Self-assembled InAs nanostructures in InP, comprising quantum wells, quantum wires, and quantum dots, are studied in terms of their formation and properties. In particular, the structural, optical, and anisotropic transport properties of the nanostructures are investigated. The focus is a comprehending exploration of the anisotropic in-plane transport in large ensembles of laterally coupled InAs nanostructures. The self-assembled Stranski-Krastanov growth of InAs nanostructures is studied by gas-source molecular beam epitaxy on both nominally oriented and vicinal InP(001). Optical polarization of the interband transitions arising from the nanostructure type is demonstrated by photoluminescence and transmission spectroscopy. The experimentally convenient four-contact van der Pauw Hall measurement of rectangularly shaped semiconductors, usually applied to isotropic systems, is extended to yield the anisotropic transport properties. Temperature dependent transport measurements are performed in large ensembles of laterally closely spaced nanostructures. The transport of quantum wire-, quantum dash- and quantum dot containing samples is highly anisotropic with the principal axes of conductivity aligned to the directions. The direction of higher mobility is [ anti 110], which is parallel to the direction of the quantum wires. In extreme cases, the anisotropies exceed 30 for electrons, and 100 for holes. The extreme anisotropy for holes is due to diffusive transport through extended states in the [ anti 110], and hopping transport through laterally localized states in the [110] direction, within the same sample. A novel 5-terminal electronic switching device based on gate-controlled transport anisotropy is proposed. The gate-control of the transport anisotropy in modulation-doped, self-organized InAs quantum wires embedded in InP is demonstrated. (orig.)
Gheribi, Aïmen E; Salanne, Mathieu; Chartrand, Patrice
2015-03-28
The composition dependence of thermal transport properties of the (Na,K)Cl rocksalt solid solution is investigated through equilibrium molecular dynamics (EMD) simulations in the entire range of composition and the results are compared with experiments published in recent work [Gheribi et al., J. Chem. phys. 141, 104508 (2014)]. The thermal diffusivity of the (Na,K)Cl solid solution has been measured from 473 K to 823 K using the laser flash technique, and the thermal conductivity was deduced from critically assessed data of heat capacity and density. The thermal conductivity was also predicted at 900 K in the entire range of composition by a series of EMD simulations in both NPT and NVT statistical ensembles using the Green-Kubo theory. The aim of the present paper is to provide an objective analysis of the capability of EMD simulations in predicting the composition dependence of the thermal transport properties of halide solid solutions. According to the Klemens-Callaway [P. G. Klemens, Phys. Rev. 119, 507 (1960) and J. Callaway and H. C. von Bayer, Phys. Rev. 120, 1149 (1960)] theory, the thermal conductivity degradation of the solid solution is explained by mass and strain field fluctuations upon the phonon scattering cross section. A rigorous analysis of the consistency between the theoretical approach and the EMD simulations is discussed in detail.
Electrical transport properties of manganite powders under pressure
Energy Technology Data Exchange (ETDEWEB)
Rodriguez, M.G. [Laboratorio de Bajas Temperaturas, Departamento de Fisica, FCEyN, UBA, and IFIBA (CONICET), Ciudad Universitaria, (C1428EHA) Buenos Aires (Argentina); Leyva, A.G. [Gerencia de Investigacion y Aplicaciones, CAC, Comision Nacional de Energia Atomica, Gral Paz 1499, 1650 San Martin, Buenos Aires (Argentina); Acha, C., E-mail: acha@df.uba.ar [Laboratorio de Bajas Temperaturas, Departamento de Fisica, FCEyN, UBA, and IFIBA (CONICET), Ciudad Universitaria, (C1428EHA) Buenos Aires (Argentina)
2012-08-15
We have measured the electrical resistance of micrometric to nanometric powders of the La{sub 5/8-y}Pr{sub y}Ca{sub 3/8}MnO{sub 3} (LPCMO with y=0.3) manganite for hydrostatic pressures up to 4 kbar. By applying different final thermal treatments to samples synthesized by a microwave assisted denitration process, we obtained two particular grain characteristic dimensions (40 nm and 1000 nm) which allowed us to analyze the grain size sensitivity of the electrical conduction properties of both the metal electrode interface with manganite (Pt/LPCMO) and the intrinsic intergranular interfaces formed by the LPCMO powder, conglomerate under the only effect of external pressure. We also analyzed the effects of pressure on the phase diagram of these powders. Our results indicate that different magnetic phases coexist at low temperatures and that the electrical transport properties are related to the intrinsic interfaces, as we observe evidences of a granular behavior and an electronic transport dominated by the Space Charge limited Current mechanism.
Directory of Open Access Journals (Sweden)
Stefan Habisch
2018-02-01
Full Text Available Diffusion bonding is a well-known technology for a wide range of advanced joining applications, due to the possibility of bonding different materials within a defined temperature-time-contact pressure regime in solid state. For this study, aluminium alloys AA 6060, AA 6082, AA 7020, AA 7075 and magnesium alloy AZ 31 B are used to produce dissimilar metal joints. Titanium and silver were investigated as interlayer materials. SEM and EDXS-analysis, micro-hardness measurements and tensile testing were carried out to examine the influence of the interlayers on the diffusion zone microstructures and to characterize the joint properties. The results showed that the highest joint strength of 48 N/mm2 was reached using an aluminium alloy of the 6000 series with a titanium interlayer. For both interlayer materials, intermetallic Al-Mg compounds were still formed, but the width and the level of hardness across the diffusion zone was significantly reduced compared to Al-Mg joints without interlayer.
Directory of Open Access Journals (Sweden)
C. K. Gatebe
2010-03-01
Full Text Available This paper presents a new method for simultaneously retrieving aerosol and surface reflectance properties from combined airborne and ground-based direct and diffuse radiometric measurements. The method is based on the standard Aerosol Robotic Network (AERONET method for retrieving aerosol size distribution, complex index of refraction, and single scattering albedo, but modified to retrieve aerosol properties in two layers, below and above the aircraft, and parameters on surface optical properties from combined datasets (Cloud Absorption Radiometer (CAR and AERONET data. A key advantage of this method is the inversion of all available spectral and angular data at the same time, while accounting for the influence of noise in the inversion procedure using statistical optimization. The wide spectral (0.34–2.30 μm and angular range (180° of the CAR instrument, combined with observations from an AERONET sunphotometer, provide sufficient measurement constraints for characterizing aerosol and surface properties with minimal assumptions. The robustness of the method was tested on observations made during four different field campaigns: (a the Southern African Regional Science Initiative 2000 over Mongu, Zambia, (b the Intercontinental Transport Experiment-Phase B over Mexico City, Mexico (c Cloud and Land Surface Interaction Campaign over the Atmospheric Radiation Measurement (ARM Central Facility, Oklahoma, USA, and (d the Arctic Research of the Composition of the Troposphere from Aircraft and Satellites (ARCTAS over Elson Lagoon in Barrow, Alaska, USA. The four areas are dominated by different surface characteristics and aerosol types, and therefore provide good test cases for the new inversion method.
Domec, Brennan S.
In today's industry, engineering materials are continuously pushed to the limits. Often, the application only demands high-specification properties in a narrowly-defined region of the material, such as the outermost surface. This, in combination with the economic benefits, makes case hardening an attractive solution to meet industry demands. While case hardening has been in use for decades, applications demanding high hardness, deep case depth, and high corrosion resistance are often under-served by this process. Instead, new solutions are required. The goal of this study is to develop and characterize a new borochromizing process applied to a pre-carburized AISI 8620 alloy steel. The process was successfully developed using a combination of computational simulations, calculations, and experimental testing. Process kinetics were studied by fitting case depth measurement data to Fick's Second Law of Diffusion and an Arrhenius equation. Results indicate that the kinetics of the co-diffusion method are unaffected by the addition of chromium to the powder pack. The results also show that significant structural degradation of the case occurs when chromizing is applied sequentially to an existing boronized case. The amount of degradation is proportional to the chromizing parameters. Microstructural evolution was studied using metallographic methods, simulation and computational calculations, and analytical techniques. While the co-diffusion process failed to enrich the substrate with chromium, significant enrichment is obtained with the sequential diffusion process. The amount of enrichment is directly proportional to the chromizing parameters with higher parameters resulting in more enrichment. The case consists of M7C3 and M23C6 carbides nearest the surface, minor amounts of CrB, and a balance of M2B. Corrosion resistance was measured with salt spray and electrochemical methods. These methods confirm the benefit of surface enrichment by chromium in the sequential
Huang, Haobo; Ouyang, Wei; Wu, Haotian; Liu, Hongbin; Andrea, Critto
2017-02-01
Analyses of the spatial-temporal distribution of diffuse pollution in agricultural regions are essential to the sustained management of water resources. Although nutrients, such as phosphorus fertilizers, can promote crop growth while improving soil fertility, excessive nutrient inputs can produce diffuse pollution, which may results in water quality degradation. The objective of this paper is to employ the SWAT (Soil and Water Assessment Tool) to estimate diffuse P effects on temporal and spatial distributions for a typical agricultural watershed and to identify the conjunct and independent influences of long-term land use and soil properties variation on diffuse P. With the validated model, the four-period simulation results (from 1979 to 2009) indicate that land use changes from agricultural development increased diffuse P yields. However, regarding updated soil properties, no significant differences of P yield were found between 1979 and 2009, demonstrating that impact of the cropland expansion were naturalized with soil property variations. An F-test was employed to assess the essentiality of all of the variables examined during the simulation period, and the test results indicated that diffuse P loading was more sensitive to soil properties than to land use. Before the P pollution control project about the land use optimization planning, it is more effective to distinguish the impacts of land use and soil properties. Copyright © 2016 Elsevier B.V. All rights reserved.
Efficient calculation of dissipative quantum transport properties in semiconductor nanostructures
Energy Technology Data Exchange (ETDEWEB)
Greck, Peter
2012-11-26
We present a novel quantum transport method that follows the non-equilibrium Green's function (NEGF) framework but side steps any self-consistent calculation of lesser self-energies by replacing them by a quasi-equilibrium expression. We termed this method the multi-scattering Buettiker-Probe (MSB) method. It generalizes the so-called Buettiker-Probe model but takes into account all relevant individual scattering mechanisms. It is orders of magnitude more efficient than a fully selfconsistent non-equilibrium Green's function calculation for realistic devices, yet accurately reproduces the results of the latter method as well as experimental data. This method is fairly easy to implement and opens the path towards realistic three-dimensional quantum transport calculations. In this work, we review the fundamentals of the non-equilibrium Green's function formalism for quantum transport calculations. Then, we introduce our novel MSB method after briefly reviewing the original Buettiker-Probe model. Finally, we compare the results of the MSB method to NEGF calculations as well as to experimental data. In particular, we calculate quantum transport properties of quantum cascade lasers in the terahertz (THz) and the mid-infrared (MIR) spectral domain. With a device optimization algorithm based upon the MSB method, we propose a novel THz quantum cascade laser design. It uses a two-well period with alternating barrier heights and complete carrier thermalization for the majority of the carriers within each period. We predict THz laser operation for temperatures up to 250 K implying a new temperature record.
Transport properties of the clathrate BaGe5
Candolfi, C.; Aydemir, U.; Ormeci, A.; Carrillo-Cabrera, W.; Burkhardt, U.; Baitinger, M.; Oeschler, N.; Steglich, F.; Grin, Yu.
2011-08-01
We report on the synthesis, crystallographic and transport properties of the Zintl phase BaGe5, which crystallizes in a new clathrate-type structure. This compound was synthesized by the decomposition of the type-I clathrate Ba8Ge43□3 subjected to annealing treatment at 623, 673 and 793 K. Electrical resistivity, thermopower and thermal conductivity measurements were performed in the temperature range 2 - 773 K and complemented by magnetization, specific heat and Hall experiments below room temperature. Additional information on the chemical bonding and electronic band structure in BaGe5 was obtained through the electron localizability indicator (ELI) and the total density of states, all calculated within the all-electron full-potential local orbital method (FLPO). In agreement with the chemical bonding and electronic band structure calculations, electrical resistivity and specific heat data show that BaGe5 is a semiconductor. The complex crystal structure of BaGe5 contributes to the low thermal conductivity which displays a conventional crystalline-like behavior. Further measurements were carried out on samples annealed at 623, 673 and 793 K for four up to 30 days to probe possible variations of the crystal structure and electronic properties as a function of the annealing temperature and time. Even though the annealing temperature does not alter the semiconducting nature of this material, differences in the absolute values of the transport properties were unveiled in samples annealed for short-time periods. These differences are significantly reduced in samples which underwent long-time annealing treatment even though the measured curves do not merge completely.
Energy Technology Data Exchange (ETDEWEB)
Armour, N.; Dost, S. [Crystal Growth Laboratory, University of Victoria, Victoria, BC, V8W 3P6 (Canada)
2010-04-15
The effect of applied rotating and combined (rotating and static) magnetic fields on silicon transport during the liquid phase diffusion growth of SiGe was experimentally studied. 72-hour growth periods produced some single crystal sections. Single and polycrystalline sections of the processed samples were examined for silicon composition. Results show that the application of a rotating magnetic field enhances silicon transport in the melt. It also has a slight positive effect on flattening the initial growth interface. For comparison, growth experiments were also conducted under combined (rotating and static) magnetic fields. The processed samples revealed that the addition of static field altered the thermal characteristics of the system significantly and led to a complete melt back of the germanium seed. Silicon transport in the melt was also enhanced under combined fields compared with experiments with no magnetic field. (copyright 2010 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)
Energy Technology Data Exchange (ETDEWEB)
Menvie Bekale, V
2007-12-15
Cubic yttria-stabilized zirconia (YSZ) is a promising material as target for the transmutation of radioactive waste. In this context, the present work is dedicated to the study of the atomic transport and the mechanical properties of this ceramic, as well as the influence of irradiation on these properties. The preliminary step concerns the synthesis of YSZ cubic zirconia ceramic undoped and doped with rare earths to form homogeneous Ce-YSZ or Gd-YSZ solid solutions with the highest density. The diffusion experiments of Ce and Gd in YSZ or Ce-YSZ were performed in air from 900 to 1400 C, and the depth profiles were established by SIMS. The bulk diffusion decreases when the ionic radius of diffusing element increases. The comparison with literature data of activation energies for bulk diffusion suggests that the cationic diffusion occurs via a vacancy mechanism. The diffusion results of Ce in YSZ irradiated with 4 or 20 MeV Au ions show a bulk diffusion slowing-down at 1000 and 1100 C when the radiation damage becomes important (30 dpa). The mechanical properties of YSZ ceramics irradiated with 944 MeV Pb ions and non irradiated samples were studied by Vickers micro indentation and Berkovitch nano indentation techniques. The hardness of the material increases when the average grain size decreases. Furthermore, the hardness and the toughness increase with irradiation fluence owing to the occurrence of compressive residual stresses in the irradiated area. (author)
International Nuclear Information System (INIS)
Takeda, M.; Hiratsuka, T.; Ito, K.
2009-01-01
Excess fluid pressures induced by chemical osmosis in natural formations may have a significant influence on groundwater systems in a geological time scale. Examinations of the possibility and duration times require characterization of the chemico-osmotic, hydraulic and diffusion properties of representative formation media under field conditions. To develop a laboratory apparatus for chemical osmosis experiments that simulates in-situ conditions, typical litho-static and background pore pressures, a fundamental concept of the chemical osmosis experiment using a closed fluid circuit system (referred to as a closed system hereafter) was revisited. Coupled processes in the experiment were examined numerically. In preliminary experiments at atmospheric pressure a chemical osmosis experiment using the closed system was demonstrated. An approximation method for determining the chemico-osmotic property was attempted. Based on preliminary examinations, an experimental system capable of loading the confining and pore pressures on the sample was thus developed. (authors)
Anti-Diffusive Finite Difference WENO Methods for Shallow Water with Transport of Pollutant
National Research Council Canada - National Science Library
Xu, Zhengfu; Shu, Chi-Wang
2006-01-01
In this paper, we further explore and apply our recent anti-diffusive flux corrected high order finite difference WENO schemes for conservation laws to compute the Saint-Venant system of shallow water...
International Nuclear Information System (INIS)
Misra, E.; Wang, Y.; Theodore, N.D.; Alford, T.L.
2004-01-01
The thermal stability and the diffusion barrier properties of DC reactively sputtered tantalum oxynitride (Ta-O-N) thin films, between silver (Ag) and silicon (Si) p + n diodes were investigated. Both materials characterization (X-ray diffraction analysis, Rutherford backscattering spectrometry (RBS), Auger depth profiling) and electrical measurements (reverse-biased junction leakage current-density) were used to evaluate diffusion barrier properties of the thin films. The leakage current density of p + n diodes with the barrier (Ta-O-N) was approximately four orders of magnitude lower than those without barriers after a 30 min, 400 deg. C back contact anneal. The Ta-O-N barriers were stable up to 500 deg. C, 30 min anneals. However, this was not the case for the 600 deg. C anneal. RBS spectra and cross-sectional transmission electron microscopy of as-deposited and vacuum annealed samples of Ag/barrier (Ta-O-N)/Si indicate the absence of any interfacial interaction between the barrier and substrate (silicon). The failure of the Ta-O-N barriers has been attributed to thermally induced stresses, which cause the thin film to crack at elevated temperatures
Directory of Open Access Journals (Sweden)
Bus Agnieszka
2017-09-01
Full Text Available Assessment of sorption properties and kinetic reaction of phosphorus reactive material to limit diffuse pollution. Polonite® is an effective reactive material (manufactured from opoka rock for removing phosphorus from aqueous solutions. In conducted experiments, Polonite® of grain size of 2–5 mm was used as a potential reactive material which can be used as a filter fulfillment to reduce phosphorus diffuse pollution from agriculture areas. Kinetic and equilibrium studies (performed as a batch experiment were carried out as a function of time to evaluate the sorption properties of the material. The obtained results show that Polonite® effectively removes such contamination. All tested concentrations (0.998, 5.213, 10.965 mg P-PO4·L−1 are characterized by a better fit to pseudo-second kinetic order. The Langmuir isotherm the best reflects the mechanism of adsorption process in case of Polonite® and based on the isotherm, calculated maximum adsorption capacity equals 96.58 mg P-PO4·g−1.
Density scaling of the transport properties of molecular and ionic liquids.
López, Enriqueta R; Pensado, Alfonso S; Comuñas, María J P; Pádua, Agílio A H; Fernández, Josefa; Harris, Kenneth R
2011-04-14
Casalini and Roland [Phys. Rev. E 69, 062501 (2004); J. Non-Cryst. Solids 353, 3936 (2007)] and other authors have found that both the dielectric relaxation times and the viscosity, η, of liquids can be expressed solely as functions of the group (TV (γ)), where T is the temperature, V is the molar volume, and γ a state-independent scaling exponent. Here we report scaling exponents γ, for the viscosities of 46 compounds, including 11 ionic liquids. A generalization of this thermodynamic scaling to other transport properties, namely, the self-diffusion coefficients for ionic and molecular liquids and the electrical conductivity for ionic liquids is examined. Scaling exponents, γ, for the electrical conductivities of six ionic liquids for which viscosity data are available, are found to be quite close to those obtained from viscosities. Using the scaling exponents obtained from viscosities it was possible to correlate molar conductivity over broad ranges of temperature and pressure. However, application of the same procedures to the self-diffusion coefficients, D, of six ionic and 13 molecular liquids leads to superpositioning of poorer quality, as the scaling yields different exponents from those obtained with viscosities and, in the case of the ionic liquids, slightly different values for the anion and the cation. This situation can be improved by using the ratio (D∕T), consistent with the Stokes-Einstein relation, yielding γ values closer to those of viscosity.
International Nuclear Information System (INIS)
Cohen, Gregory
2013-01-01
Global warming is related to atmospheric greenhouse gas concentration increase and especially anthropogenic CO 2 emissions. Geologic sequestration has the potential capacity and the longevity to significantly diminish anthropogenic CO 2 emissions. This sequestration in deep geological formation induces leakage risks from the geological reservoir. Several leakage scenarios have been imagined. Since it could continue for a long period, inducing environmental issues and risks for human, the scenario of a diffusive leakage is the most worrying. Thus, monitoring tools and protocols are needed to set up a near-surface monitoring plan. The present thesis deals with this problematic. The aims are the characterisation, the quantification and the modelling of transport and interactions of CO 2 in a carbonate unsaturated zone. This was achieved following an experimental approach on a natural pilot site in Saint-Emilion (Gironde, France), where diffusive gas leakage experiments were set up in a carbonate unsaturated zone. Different aspects were investigated during the study: natural pilot site description and instrumentation; the physical and chemical characterisation of carbonate reservoir heterogeneity; the natural functioning of the carbonate unsaturated zone and especially the set-up of a CO 2 concentrations baseline; the characterisation of gas plume extension following induced diffusive leakage in the carbonate unsaturated zone and the study of gas-water-rock interactions during a CO 2 diffusive leakage in a carbonate unsaturated zone through numerical simulations. The results show the importance of the carbonate reservoir heterogeneity characterisation as well as the sampling and analysing methods for the different phases. The baseline set-up is of main interest since it allows discrimination between the induced and the natural CO 2 concentrations variations. The transfer of CO 2 in a carbonate unsaturated zone is varying in function of physical and chemical properties
Effect of surface diffusion on morphology and scaling properties during glancing angle deposition
Mukherjee, Srijit
The objective of this research work is to study the effect of surface diffusion on the morphology of porous thin films grown by Glancing Angle Deposition (GLAD) wherein atomic shadowing is the dominant physical phenomenon responsible for growth of isolated nano-rod structures. The morphology has been analyzed in terms of change in the width of the nanorods w at a given height h as well as changes in scaling relations as a function of diffusion length scale. Atomic shadowing during kinetically limited physical vapor deposition causes a chaotic instability in the layer morphology that leads to nanorod growth. GLAD experiments indicate that the rod morphology, in turn, exhibits a chaotic instability with increasing surface diffusion. The measured rod width versus growth temperature converges onto a single curve for metallic systems when normalized by the melting point Tm. A model based on mean field nucleation theory reveals a transition from a two- to three-dimensional growth regime at (0.20 +/- 0.03) x Tm and an activation energy for diffusion on curved surfaces of (2.46 +/- 0.02) x kTm. The consistency in the GLAD data suggests that the effective mass transport on a curved surface is described by a single normalized activation energy that is applicable to all elemental metals. Metallic nanorods grown by GLAD at Ts = 300--1123 K exhibit self-affine scaling, where the average rod width w increases with height h according to w ∝ h p. The growth exponent p for the investigated metals (Ta, Nb, Cr and Al) varies with temperature and material but collapses onto a single curve when plotted against the homologous temperature theta = Ts/Tm. It decreases from p = 0.5 at theta = 0 to 0.39 at theta = 0.22, consistent with reported theoretical predictions, but exhibits a transition to an anomalous value of p = 0.7 at theta = 0.26, followed by a decrease to 0.33 at theta = 0.41. The change in the scaling relations has been related to changes in the surface roughness of the
The influence of water on the structural and transport properties of model ionic liquids.
Spohr, Heidrun V; Patey, G N
2010-06-21
Molecular dynamics simulations are used to investigate the influence of water on model ionic liquids. Several models, where the ions vary in size, and in the location of the charge with respect to the center of mass, are considered. Particular attention is focused on the variation in transport properties (diffusion coefficients, shear viscosity, and electrical conductivity) with water concentration. An effort is made to identify the underlying physical reasons for water's influence. The results for our model ionic liquids fall loosely into two categories, depending on the molecular characteristics of the constituent ions. If the ion size disparity is not too large (cation:anion diameter ratio water concentration. This agrees with what is commonly observed experimentally for room temperature ionic liquids (RTILs). For these systems, we do not find changes in the equilibrium structure that can account for the strong influence of water on the transport properties. Rather, by varying the molecular mass of water in our simulations, we demonstrate that the dominant effect of water can be dynamical in origin. In RTIL-water mixtures, the molecular mass of water is generally much less than that of the ions it replaces. These lighter water molecules tend to displace much heavier counterions from the ion coordination shells. This reduces caging and increases the diffusivity, which leads to higher conductivities and lower viscosities. For models with a larger ion size disparity (3:1), or in charge-off-center systems, where strong directional ion pairs are important in the pure ionic liquid, the behavior can be quite different. In these systems, the diffusion coefficients and electrical conductivity can still display conventional behavior and increase when water is added even though the reasons for this can be more complex than in the simpler cases noted above. However, in these systems the viscosity can increase, sometimes quite steeply, with increasing water concentration. We
Electrical transport and thermoelectric properties of boron carbide nanowires
Kirihara, Kazuhiro; Mukaida, Masakazu; Shimizu, Yoshiki
2017-04-01
The electrical transport and thermoelectric property of boron carbide nanowires synthesized by a carbothermal method are reported. It is demonstrated that the nanowires achieve a higher Seebeck coefficient and power factor than those of the bulk samples. The conduction mechanism of the nanowires at low temperatures below 300 K is different from that of the sintered-polycrystalline and single-crystal bulk samples. In a temperature range of 200-450 K, there is a crossover between electrical conduction by variable-range hopping and phonon-assisted hopping. The inhomogeneous carbon concentration and planar defects, such as twins and stacking faults, in the nanowires are thought to modify the bonding nature and electronic structure of the boron carbide crystal substantially, causing differences in the electrical conductivity and Seebeck coefficient. The effect of boundary scattering of phonon at nanostructured surface on the thermal conductivity reduction is discussed.
Structure and transport properties of atomic chains and molecules
DEFF Research Database (Denmark)
Strange, Mikkel
2008-01-01
of atomically thin, suspended chains containing silver and oxygen atoms in an alternating sequence has been studied. The conductances of the chains exhibit weak even-odd oscillations around an anomalously low value of 0.1G0 (G0 = 2e2/h) in agreement with experiments [1] in the long chain limit. These unusual...... conductance properties are explained in terms of a resonating-chain model, which takes the reflection probability and phase-shift of a single bulk-chain interface as the only input. The stability of silver-oxygen chains was studied with a thermodynamic model. This model has been developed in this work...... to describe tip-suspended atomically thin chains between macroscopic size electrodes. It has been tested with the use of DFT calculations on metal chains for which good agreement with experiments was obtained. To ensure the correctness of the DFT based transport calculations presented here, and in more...
Electronic transport properties of the armchair silicon carbide nanotube
Energy Technology Data Exchange (ETDEWEB)
Song Jiuxu; Yang Yintang; Liu Hongxia [Key Laboratory of Ministry of Education for Wide Band Gap Semiconductor Materials and Devices, School of Microelectronics, Xidian University, Xi' an 710071 (China); Guo Lixin [School of Science, Xidian University, Xi' an 710071 (China); Zhang Zhiyong, E-mail: songjiuxu@126.com [Information Science and Technology Institution, Northwest University, Xi' an 710069 (China)
2010-11-15
The electronic transport properties of the armchair silicon carbide nanotube (SiCNT) are investigated by using the combined nonequilibrium Green's function method with density functional theory. In the equilibrium transmission spectrum of the nanotube, a transmission valley of about 2.12 eV is discovered around Fermi energy, which means that the nanotube is a wide band gap semiconductor and consistent with results of first principle calculations. More important, negative differential resistance is found in its current voltage characteristic. This phenomenon originates from the variation of density of states caused by applied bias voltage. These investigations are meaningful to modeling and simulation in silicon carbide nanotube electronic devices.
Electronic transport properties of carbon nanotube metal-semiconductor-metal
Directory of Open Access Journals (Sweden)
F Khoeini
2008-07-01
Full Text Available In this work, we study electronic transport properties of a quasi-one dimensional pure semi-conducting Zigzag Carbon Nanotube (CNT attached to semi-infinite clean metallic Zigzag CNT leads, taking into account the influence of topological defect in junctions. This structure may behave like a field effect transistor. The calculations are based on the tight-binding model and Green’s function method, in which the local density of states(LDOS in the metallic section to semi-conducting section, and muli-channel conductance of the system are calculated in the coherent and linear response regime, numerically. Also we have introduced a circuit model for the system and investigated its current. The theoretical results obtained, can be a base, for developments in designing nano-electronic devices.
Azmy, Y Y
2002-01-01
We construct a particle transport problem for which there exists no preconditioner with a cell-centered diffusion coupling stencil that is unconditionally stable and robust. In particular we consider an asymptotic limit of the periodic horizontal interface (PHI) configuration wherein the cell height in both layers approaches zero like sigma sup 2 while the total cross section vanishes like sigma in one layer and diverges like sigma sup - sup 1 as sigma->0 in the other layer. In such cases we show that the conditions for stability and robustness of the flat eigenmodes of the iteration residual imply instability of the modes flat in the y-dimension and rapidly varying in the x-dimension. Two assumptions are made in the proof. (i) Only cell-centered adjacent-cell preconditioners (AP) are considered; nevertheless numerical experiments with face-centered preconditioners of the diffusion synthetic acceleration (DSA) type on problem configurations with sharp material discontinuities suffer similar deterioration in s...
Topological phases and transport properties of screened interacting quantum wires
Energy Technology Data Exchange (ETDEWEB)
Xu, Hengyi, E-mail: hengyi.xu@njnu.edu.cn [School of Physics and Technology, Nanjing Normal University, Nanjing 210023 (China); Xiong, Ye [School of Physics and Technology, Nanjing Normal University, Nanjing 210023 (China); Wang, Jun [Department of Physics, Southeast University, Nanjing 210096 (China)
2016-10-14
We study theoretically the effects of long-range and on-site Coulomb interactions on the topological phases and transport properties of spin–orbit-coupled quasi-one-dimensional quantum wires imposed on a s-wave superconductor. The distributions of the electrostatic potential and charge density are calculated self-consistently within the Hartree approximation. Due to the finite width of the wires and charge repulsion, the potential and density distribute inhomogeneously in the transverse direction and tend to accumulate along the lateral edges where the hard-wall confinement is assumed. This result has profound effects on the topological phases and the differential conductance of the interacting quantum wires and their hybrid junctions with superconductors. Coulomb interactions renormalize the gate voltage and alter the topological phases strongly by enhancing the topological regimes and producing jagged boundaries. Moreover, the multicritical points connecting different topological phases are modified remarkably in striking contrast to the predictions of the two-band model. We further suggest the possible non-magnetic topological phase transitions manipulated externally with the aid of long-range interactions. Finally, the transport properties of normal–superconductor junctions are further examined, in particular, the impacts of Coulomb interactions on the zero-bias peaks related to the Majorana fermions and near zero-energy peaks. - Highlights: • A model of the screened Coulomb interactions in Majorana wires is proposed. • The interacting topological phase diagrams in multiband quantum wires are revealed. • The Majorana fermions in interacting multiband quantum wires are investigated.
Transport properties of ultrathin black phosphorus on hexagonal boron nitride
International Nuclear Information System (INIS)
Doganov, Rostislav A.; Özyilmaz, Barbaros; Koenig, Steven P.; Yeo, Yuting; Watanabe, Kenji; Taniguchi, Takashi
2015-01-01
Ultrathin black phosphorus, or phosphorene, is a two-dimensional material that allows both high carrier mobility and large on/off ratios. Similar to other atomic crystals, like graphene or layered transition metal dichalcogenides, the transport behavior of few-layer black phosphorus is expected to be affected by the underlying substrate. The properties of black phosphorus have so far been studied on the widely utilized SiO 2 substrate. Here, we characterize few-layer black phosphorus field effect transistors on hexagonal boron nitride—an atomically smooth and charge trap-free substrate. We measure the temperature dependence of the field effect mobility for both holes and electrons and explain the observed behavior in terms of charged impurity limited transport. We find that in-situ vacuum annealing at 400 K removes the p-doping of few-layer black phosphorus on both boron nitride and SiO 2 substrates and reduces the hysteresis at room temperature
Electronic transport properties of copper and gold at atomic scale
Energy Technology Data Exchange (ETDEWEB)
Mohammadzadeh, Saeideh
2010-11-23
The factors governing electronic transport properties of copper and gold atomic-size contacts are theoretically examined in the present work. A two-terminal conductor using crystalline electrodes is adopted. The non-equilibrium Green's function combined with the density functional tight-binding method is employed via gDFTB simulation tool to calculate the transport at both equilibrium and non-equilibrium conditions. The crystalline orientation, length, and arrangement of electrodes have very weak influence on the electronic characteristics of the considered atomic wires. The wire width is found to be the most effective geometric aspect determining the number of conduction channels. The obtained conductance oscillation and linear current-voltage curves are interpreted. To analyze the conduction mechanism in detail, the transmission channels and their decomposition to the atomic orbitals are calculated in copper and gold single point contacts. The presented results offer a possible explanation for the relation between conduction and geometric structure. Furthermore, the results are in good agreement with available experimental and theoretical studies. (orig.)
Transport properties of ultrathin black phosphorus on hexagonal boron nitride
Energy Technology Data Exchange (ETDEWEB)
Doganov, Rostislav A.; Özyilmaz, Barbaros [Centre for Advanced 2D Materials and Graphene Research Centre, National University of Singapore, 6 Science Drive 2, 117546 Singapore (Singapore); Department of Physics, National University of Singapore, 2 Science Drive 3, 117542 Singapore (Singapore); Graduate School for Integrative Sciences and Engineering (NGS), National University of Singapore, 28 Medical Drive, 117456 Singapore (Singapore); Koenig, Steven P.; Yeo, Yuting [Centre for Advanced 2D Materials and Graphene Research Centre, National University of Singapore, 6 Science Drive 2, 117546 Singapore (Singapore); Department of Physics, National University of Singapore, 2 Science Drive 3, 117542 Singapore (Singapore); Watanabe, Kenji; Taniguchi, Takashi [National Institute for Materials Science, 1-1 Namiki, Tsukuba 305-0044 (Japan)
2015-02-23
Ultrathin black phosphorus, or phosphorene, is a two-dimensional material that allows both high carrier mobility and large on/off ratios. Similar to other atomic crystals, like graphene or layered transition metal dichalcogenides, the transport behavior of few-layer black phosphorus is expected to be affected by the underlying substrate. The properties of black phosphorus have so far been studied on the widely utilized SiO{sub 2} substrate. Here, we characterize few-layer black phosphorus field effect transistors on hexagonal boron nitride—an atomically smooth and charge trap-free substrate. We measure the temperature dependence of the field effect mobility for both holes and electrons and explain the observed behavior in terms of charged impurity limited transport. We find that in-situ vacuum annealing at 400 K removes the p-doping of few-layer black phosphorus on both boron nitride and SiO{sub 2} substrates and reduces the hysteresis at room temperature.
Ortiz, J. P.; Ortega, A. D.; Harp, D. R.; Boukhalfa, H.; Stauffer, P. H.
2017-12-01
Gas transport in unsaturated fractured media plays an important role in a variety of applications, including detection of underground nuclear explosions, transport from volatile contaminant plumes, shallow CO2 leakage from carbon sequestration sites, and methane leaks from hydraulic fracturing operations. Gas breakthrough times are highly sensitive to uncertainties associated with a variety of hydrogeologic parameters, including: rock type, fracture aperture, matrix permeability, porosity, and saturation. Furthermore, a couple simplifying assumptions are typically employed when representing fracture flow and transport. Aqueous phase transport is typically considered insignificant compared to gas phase transport in unsaturated fracture flow regimes, and an assumption of instantaneous dissolution/volatilization of radionuclide gas is commonly used to reduce computational expense. We conduct this research using a twofold approach that combines laboratory gas experimentation and numerical modeling to verify and refine these simplifying assumptions in our current models of gas transport. Using a gas diffusion cell, we are able to measure air pressure transmission through fractured tuff core samples while also measuring Xe gas breakthrough measured using a mass spectrometer. We can thus create synthetic barometric fluctuations akin to those observed in field tests and measure the associated gas flow through the fracture and matrix pore space for varying degrees of fluid saturation. We then attempt to reproduce the experimental results using numerical models in PLFOTRAN and FEHM codes to better understand the importance of different parameters and assumptions on gas transport. Our numerical approaches represent both single-phase gas flow with immobile water, as well as full multi-phase transport in order to test the validity of assuming immobile pore water. Our approaches also include the ability to simulate the reaction equilibrium kinetics of dissolution
Structure and transport properties of polymer grafted nanoparticles
Goyal, Sushmit
2011-01-01
We perform molecular dynamics simulations on a bead-spring model of pure polymer grafted nanoparticles (PGNs) and of a blend of PGNs with a polymer melt to investigate the correlation between PGN design parameters (such as particle core concentration, polymer grafting density, and polymer length) and properties, such as microstructure, particle mobility, and viscous response. Constant strain-rate simulations were carried out to calculate viscosities and a constant-stress ensemble was used to calculate yield stresses. The PGN systems are found to have less structural order, lower viscosity, and faster diffusivity with increasing length of the grafted chains for a given core concentration or grafting density. Decreasing grafting density causes depletion effects associated with the chains leading to close contacts between some particle cores. All systems were found to shear thin, with the pure PGN systems shear thinning more than the blend; also, the pure systems exhibited a clear yielding behavior that was absent in the blend. Regarding the mechanism of shear thinning at the high shear rates examined, it was found that the shear-induced decrease of Brownian stresses and increase in chain alignment, both correlate with the reduction of viscosity in the system with the latter being more dominant. A coupling between Brownian stresses and chain alignment was also observed wherein the non-equilibrium particle distribution itself promotes chain alignment in the direction of shear. © 2011 American Institute of Physics.
RELATIONSHIP BETWEEN CELL SURFACE PROPERTIES AND TRANSPORT OF BACTERIA THROUGH SOIL
A study was conducted to relate the properties of Enterobacter, Pseudomonas, Bacillus, Achromobacter, Flavobacterium, and Arthrobacter strains to their transport with water moving through soil. the bacteria differed markedly in their extent of transport; their hydrophobicity, as...
Directory of Open Access Journals (Sweden)
Berne P.
2009-11-01
Full Text Available The efficiency of geological storage of CO2 lies in the confinement properties of the caprock. Among these properties, diffusive characteristics play an important, though sometimes underestimated, role. Although diffusion is a slow process, it can play a significant role in the long run. Besides, the desirable properties for a caprock – mainly high entry pressure and low permeability – are by no means contradictory with relatively high diffusion coefficients; the reason is that all these quantities do not depend on the same geometrical properties of the porous matrix (pore size in one case, tortuosity in the other. Within the framework of the Géocarbone-INTÉGRITÉ project, financed by the National Research Agency ANR from 2006 to 2008, the diffusion coefficients for water and bicarbonate ions have been measured in caprock samples from three levels (Comblanchien and Dalle Nacrée formations. These two species cover the main situations encountered in storage site conditions (neutral/charged species, interacting or not with the solid matrix. The model used for interpretation of the experiments is presented; this enables review of various quantities of interest: effective diffusion coefficient, pore diffusion coefficient, apparent diffusion coefficient, retardation factor. The pore self-diffusion coefficient for water was measured by two different techniques (Nuclear Magnetic Resonance and tritiated water 1H3HO tracing on two samples. The results are comparable: porosity about 6%, pore diffusion coefficient 2 × 10−10 m2/s, tortuosity about 10. The radioactive tracer method is then applied with tritiated water and carbon-14-tagged bicarbonate ions, H1CO-3, to samples from three depth levels. Reduction of accessible porosity is evidenced for bicarbonate ions, which is attributed to anionic exclusion. Interaction between bicarbonate ions and the solid matrix is also shown. This suggests that additional CO2storage capacity might be offered by
Elastic and transport properties of topological semimetal ZrTe
Guo, San-Dong; Wang, Yue-Hua; Lu, Wan-Li
2017-11-01
Topological semimetals may have substantial applications in electronics, spintronics, and quantum computation. Recently, ZrTe was predicted as a new type of topological semimetal due to the coexistence of Weyl fermions and massless triply degenerate nodal points. In this work, the elastic and transport properties of ZrTe are investigated by combining the first-principles calculations and semiclassical Boltzmann transport theory. Calculated elastic constants prove the mechanical stability of ZrTe, and the bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio also are calculated. It is found that spin-orbit coupling (SOC) has slightly enhanced effects on the Seebeck coefficient, which along the a(b) and c directions for pristine ZrTe at 300 K is 46.26 μVK-1 and 80.20 μVK-1, respectively. By comparing the experimental electrical conductivity of ZrTe (300 K) with the calculated value, the scattering time is determined as 1.59 × 10-14 s. The predicted room-temperature electronic thermal conductivity along the a(b) and c directions is 2.37 {{Wm}}-1{{{K}}}-1 and 2.90 {{Wm}}-1{{{K}}}-1, respectively. The room-temperature lattice thermal conductivity is predicted as 17.56 {{Wm}}-1{{{K}}}-1 and 43.08 {{Wm}}-1{{{K}}}-1 along the a(b) and c directions, showing very strong anisotropy. Calculated results show that isotope scattering produces an observable effect on lattice thermal conductivity. To observably reduce lattice thermal conductivity by nanostructures, the characteristic length should be smaller than 70 nm, based on cumulative lattice thermal conductivity with respect to the phonon mean free path (MFP) at 300 K. It is noted that the average room-temperature lattice thermal conductivity of ZrTe is slightly higher than that of isostructural MoP, which is due to larger phonon lifetimes and smaller Grüneisen parameters. Finally, the total thermal conductivity as a function of temperature is predicted for pristine ZrTe. Our works provide valuable
Turbulent diffusion and transport from a CO2 lake in the deep ocean
Haugan, Peter Mosby; Alendal, Guttorm
2005-01-01
If liquid CO2 is stored as a dense ‘‘lake’’ on the deep ocean floor, it is expected to dissolve in seawater. Ocean currents and turbulence can increase the net rate of CO2 release by several orders of magnitude compared to molecular diffusion. However, density stratification in the seawater created by dissolved CO2 will tend to reduce vertical mixing. A two-dimensional numerical study with a high-resolution advection-diffusion model, coupled with a general turbulence model, reveals significan...
Electrical and optical transport properties of single layer WSe2
Tahir, M.
2018-03-01
The electronic properties of single layer WSe2 are distinct from the famous graphene due to strong spin orbit coupling, a huge band gap and an anisotropic lifting of the degeneracy of the valley degree of freedom under Zeeman field. In this work, band structure of the monolayer WSe2 is evaluated in the presence of spin and valley Zeeman fields to study the electrical and optical transport properties. Using Kubo formalism, an explicit expression for the electrical Hall conductivity is examined at finite temperatures. The electrical longitudinal conductivity is also evaluated. Further, the longitudinal and Hall optical conductivities are analyzed. It is observed that the contributions of the spin-up and spin-down states to the power absorption spectrum depend on the valley index. The numerical results exhibit absorption peaks as a function of photon energy, ℏ ω, in the range ∼ 1.5 -2 eV. Also, the optical response lies in the visible frequency range in contrast to the conventional two-dimensional electron gas or graphene where the response is limited to terahertz regime. This ability to isolate carriers in spin-valley coupled structures may make WSe2 a promising candidate for future spintronics, valleytronics and optical devices.
Transport properties of solid oxide electrolyte ceramics. A brief review
Energy Technology Data Exchange (ETDEWEB)
Kharton, V.V.; Marques, F.M.B. [Department of Ceramics and Glass Engineering, CICECO, University of Aveiro, 3810-193 Aveiro (Portugal); Atkinson, A. [Department of Materials, Imperial College, Exhibition Road, London SW7 2AZ (United Kingdom)
2004-10-29
This work is centered on the comparative analysis of oxygen ionic conductivity, electronic transport properties and thermal expansion of solid electrolyte ceramics, providing a brief overview of the materials having maximum potential performance in various high-temperature electrochemical devices, such as solid oxide fuel cells (SOFCs). Particular emphasis is focused on the oxygen ionic conductors reported during the last 10-15 years, including derivatives of {gamma}-Bi{sub 4}V{sub 2}O{sub 11} (BIMEVOX), La{sub 2}Mo{sub 2}O{sub 9} (LAMOX), Ln{sub 10-x}Si{sub 6}O{sub 26}-based apatites, (Gd,Ca){sub 2}Ti{sub 2}O{sub 7-{delta}} pyrochlores and perovskite-related phases based on LaGaO{sub 3} and Ba{sub 2}In{sub 2}O{sub 5}, in order to identify their specific features determining possible applications. The properties of the new ion-conducting phases are compared to data on well-known solid electrolytes, such as stabilized zirconia, {delta}-Bi{sub 2}O{sub 3}-based ceramics, doped ceria and LaAlO{sub 3}. The compositions exhibiting highest ionic conductivity are briefly discussed.
DEFF Research Database (Denmark)
Rolle, Massimo
2015-01-01
to multicomponent ionic dispersion: the dispersive fluxes of the different ions are cross-coupled due to the effects of Coulombic interactions. Such effects are illustrated in flow-through experiments in saturated porous media. Simple strong electrolytes were selected as tracers and their transport was studied...... advection-dominated flow through conditions. When the solutes are charged species, besides the magnitude of their aqueous diffusion coefficients also their electrostatic interactions play a significant role in the displacement of the different species. Under flow-through conditions this leads......-coupling of dispersive fluxes due to the Coulombic interactions between the charged species....
International Nuclear Information System (INIS)
Dubus, A.; Devooght, J.; Dehaes, J.C.
1987-01-01
The ''improved age-diffusion'' model for secondary-electron transport is applied to aluminum. Electron cross sections for inelastic collisions with the free-electron gas using the Lindhard dielectric function and for elastic collisions with the randomly distributed ionic cores are used in the calculations. The most important characteristics of backward secondary-electron emission induced by low-energy electrons on polycrystalline Al targets are calculated and compared to experimental results and to Monte Carlo calculations. The model appears to predict the electronic yield, the energy spectra, and the spatial dependence of secondary emission with reasonable accuracy
Zhao, Gang; Takamatsu, Hiroshi; He, Xiaoming
2014-04-01
A new model was developed to predict transmembrane water transport and diffusion-limited ice formation in cells during freezing without the ideal-solution assumption that has been used in previous models. The model was applied to predict cell dehydration and intracellular ice formation (IIF) during cryopreservation of mouse oocytes and bovine carotid artery endothelial cells in aqueous sodium chloride (NaCl) solution with glycerol as the cryoprotectant or cryoprotective agent. A comparison of the predictions between the present model and the previously reported models indicated that the ideal-solution assumption results in under-prediction of the amount of intracellular ice at slow cooling rates (cryopreservation for practical applications.
Energy Technology Data Exchange (ETDEWEB)
Dupouy, M.D.; Camel, D.; Mazille, J.E. [CEA Centre d' Etudes et de Recherches sur les Materiaux, 38 - Grenoble (France); Hugon, I. [Lab. de Metallographie, DCC/DTE/SIM, CEA Valrho (France)
2000-07-01
The columnar-equiaxed transition under diffusive transport conditions was studied in microgravity (EUROMIR95 and spacelab-LMS96) by solidifying four Al-4wt%Cu alloys refined at different levels, with a constant cooling rate (1 K/min), both under nearly isothermal conditions and under a decreasing temperature gradient. Isothermal samples showed a homogeneous equiaxed structure with no fading of the refiner efficiency. Gradient samples revealed a continuous transition consisting of an orientation of the microsegregation parallel to the solidification direction, without any grain selection effect. For comparison, ground samples evidence the influence of the motion of both refiner particles and growing equiaxed grains. (orig.)
Synthesis and Transport Properties of Novel MOF/PIM-1/MOF Sandwich Membranes for Gas Separation
Directory of Open Access Journals (Sweden)
Alessio Fuoco
2017-02-01
Full Text Available Metal-organic frameworks (MOFs were supported on polymer membrane substrates for the fabrication of composite polymer membranes based on unmodified and modified polymer of intrinsic microporosity (PIM-1. Layers of two different MOFs, zeolitic imidazolate framework-8 (ZIF-8 and Copper benzene tricarboxylate ((HKUST-1, were grown onto neat PIM-1, amide surface-modified PIM-1 and hexamethylenediamine (HMDA -modified PIM-1. The surface-grown crystalline MOFs were characterized by a combination of several techniques, including powder X-ray diffraction, infrared spectroscopy and scanning electron microscopy to investigate the film morphology on the neat and modified PIM-1 membranes. The pure gas permeabilities of He, H2, O2, N2, CH4, CO2 were studied to understand the effect of the surface modification on the basic transport properties and evaluate the potential use of these membranes for industrially relevant gas separations. The pure gas transport was discussed in terms of permeability and selectivity, highlighting the effect of the MOF growth on the diffusion coefficients of the gas in the new composite polymer membranes. The results confirm that the growth of MOFs on polymer membranes can enhance the selectivity of the appropriately functionalized PIM-1, without a dramatic decrease of the permeability.
Synthesis and Transport Properties of Novel MOF/PIM-1/MOF Sandwich Membranes for Gas Separation.
Fuoco, Alessio; Khdhayyer, Muhanned R; Attfield, Martin P; Esposito, Elisa; Jansen, Johannes C; Budd, Peter M
2017-02-11
Metal-organic frameworks (MOFs) were supported on polymer membrane substrates for the fabrication of composite polymer membranes based on unmodified and modified polymer of intrinsic microporosity (PIM-1). Layers of two different MOFs, zeolitic imidazolate framework-8 (ZIF-8) and Copper benzene tricarboxylate ((HKUST-1), were grown onto neat PIM-1, amide surface-modified PIM-1 and hexamethylenediamine (HMDA) -modified PIM-1. The surface-grown crystalline MOFs were characterized by a combination of several techniques, including powder X-ray diffraction, infrared spectroscopy and scanning electron microscopy to investigate the film morphology on the neat and modified PIM-1 membranes. The pure gas permeabilities of He, H₂, O₂, N₂, CH₄, CO₂ were studied to understand the effect of the surface modification on the basic transport properties and evaluate the potential use of these membranes for industrially relevant gas separations. The pure gas transport was discussed in terms of permeability and selectivity, highlighting the effect of the MOF growth on the diffusion coefficients of the gas in the new composite polymer membranes. The results confirm that the growth of MOFs on polymer membranes can enhance the selectivity of the appropriately functionalized PIM-1, without a dramatic decrease of the permeability.
Numerical Modeling of the Vertical Heat Transport Through the Diffusive Layer of the Arctic Ocean
2013-03-01
transport through thermohaline staircases in the Arctic region. Results revealed that vertical fluxes exceeded those of extant “four-thirds flux...vertical heat flux, thermohaline staircase 15. NUMBER OF PAGES 73 16. PRICE CODE 17. SECURITY CLASSIFICATION OF REPORT Unclassified 18...DNS) were conducted to assess the vertical heat transport through thermohaline staircases in the Arctic region. Results revealed that vertical
Transport behaviour and diffusion of telematics: a conceptual framework and empirical application
Pepping, G.; Nijkamp, P.
1995-01-01
The potential impacts that may be expected from new information and telecommunicationsystems applied to transport are considerable. However, as is the case with anynew technological innovation, at the basis of success of transport telematics lies theacceptance by potential users, which suggests that
DEFF Research Database (Denmark)
Paradelo Pérez, Marcos; Soto-Gómez, Diego; Pérez-Rodrígez, Paula
2014-01-01
The release and transport of active ingredients (AIs) from controlled-release formulations (CRFs) have potential to reduce groundwater pesticide pollution. These formulations have a major effect on the release rate and subsequent transport to groundwater. Therefore the influence of CRFs should be...
The electrical and diffusive properties of unattached 218Po in air systems
International Nuclear Information System (INIS)
Leung, H.M.-Y.; Phillips, C.R.
1988-01-01
The electrical and diffusive properties of unattached 218 Po were determined in air environments containing traces of other gases. Of particular interest was the neutralisation of charged, unattached 218 Po. An electrostatic collection apparatus and a pulse width modulated ion mobility analyser were used to determine the fraction of the unattached 218 Po having a positive charge at the end of the recoil path (f); the diffusion coefficient of the neutral, unattached 218 Po Dsub(Α): the mobility of the charged, unattached 218 Po (B); and the neutralisation rate constant of charged, unattached 218 Po (K). Average values found for f, Dsub(Α), B and K were similar to those determined earlier for the argon system. Two mechanisms may be responsible for neutralisation, namely, scavenging of electrons from trace gases (charge transfer), and recombination with negative small ions. Which neutralisation mechanism is dominant depends on the amount and type of trace gas or organic vapour present and the degree of gas ionisation. (author)
Transport theory for HIV diffusion through in vivo distributions of topical microbicide gels.
Lai, Bonnie E; Henderson, Marcus H; Peters, Jennifer J; Walmer, David K; Katz, David F
2009-11-04
Topical microbicide products are being developed for the prevention of sexually transmitted infections. These include vaginally-applied gels that deliver anti-HIV molecules. Gels may also provide partial barriers that slow virion diffusion from semen to vulnerable epithelium, increasing the time during which anti-HIV molecules can act. To explore the barrier function of microbicide gels, we developed a deterministic mathematical model for HIV diffusion through realistic gel distributions. We applied the model to experimental data for in vivo coating distributions of two vaginal gels in women. Time required for a threshold number of virions to reach the tissue surface was used as a metric for comparing different scenarios. Results delineated how time to threshold increased with increasing gel layer thickness and with decreasing diffusion coefficient. We note that for gel layers with average thickness > approximately 100 microm, the fractional area coated, rather than the gel layer thickness, was the primary determinant of time to threshold. For gel layers 100 microm and fractional area coated >0.8 is critical in determining the ability of the gel to serve as a barrier to HIV diffusion.
Optical and Transport Properties of Organic Molecules: Methods and Applications
Strubbe, David Alan
Organic molecules are versatile and tunable building blocks for technology, in nanoscale and bulk devices. In this dissertation, I will consider some important applications for organic molecules involving optical and transport properties, and develop methods and software appropriate for theoretical calculations of these properties. Specifically, we will consider second-harmonic generation, a nonlinear optical process; photoisomerization, in which absorption of light leads to mechanical motion; charge transport in junctions formed of single molecules; and optical excitations in pentacene, an organic semiconductor with applications in photovoltaics, optoelectronics, and flexible electronics. In the Introduction (Chapter 1), I will give an overview of some phenomenology about organic molecules and these application areas, and discuss the basics of the theoretical methodology I will use: density-functional theory (DFT), time-dependent density-functional theory (TDDFT), and many-body perturbation theory based on the GW approximation. In the subsequent chapters, I will further discuss, develop, and apply this methodology. 2. I will give a pedagogical derivation of the methods for calculating response properties in TDDFT, with particular focus on the Sternheimer equation, as will be used in subsequent chapters. I will review the many different response properties that can be calculated (dynamic and static) and the appropriate perturbations used to calculate them. 3. Standard techniques for calculating response use either integer occupations (as appropriate for a system with an energy gap) or fractional occupations due to a smearing function, used to improve convergence for metallic systems. I will present a generalization which can be used to compute response for a system with arbitrary fractional occupations. 4. Chloroform (CHCl3) is a small molecule commonly used as a solvent in measurements of nonlinear optics. I computed its hyperpolarizability for second
Zaidel, Jacob; Russo, David
1994-12-01
Kinetically-controlled volatilization and dissolution of nonaqueous-phase liquids (NAPL's) in the unsaturated (vadose) zone are a more general model as compared to the usually used local equilibrium model of mass transfer. This paper presents a one-dimensional vertical model of kinetically-controlled diffusive transport of organic vapors pertinent to pollution caused by a relatively long, ground surface-originating, mainly horizontally-spread leak of NAPL, the volatile compound of which undergoes sorption and degradation in the soil. Analytical solutions of this model are applicable to homogeneous soils with ground surface fully open to the atmosphere. Application of the solutions to several examples demonstrates the role of kinetically-controlled volatilization and dissolution at both early and advanced stages of the transport process. Asymptotic analysis of the outlined solutions is employed in order to examine the depletion of the contaminant source.
Evaluation of ethanol aged PVDF: diffusion, crystallinity and dynamic mechanical thermal properties
International Nuclear Information System (INIS)
Silva, Agmar J.J.; Costa, Marysilvia F.
2015-01-01
This work discuss firstly the effect of the ethanol fuel absorption by PVDF at 60°C through mass variation tests. A Fickian character was observed for the ethanol absorption kinetics of the aged PVDF at 60°C. In the second step, the dynamic mechanical thermal properties (E’, E’, E” and tan δ) of the PVDF were evaluated through dynamic mechanical thermal analysis (DMTA). The chemical structure of the materials was analyzed by X-ray diffraction analysis (XRD), and significant changes in the degree of crystallinity were verified after the aging. However, DMTA results showed a reduction in the storage modulus (E') of the aged PVDF, which was associated to diffusion of ethanol and swelling of the PVDF, which generated a prevailing plasticizing effect and led to reduction of its structural stiffness. (author)
International Nuclear Information System (INIS)
Fanaro, L.C.C.B.
1984-01-01
It was developed the BLINDAGE computer code for the radiation transport (neutrons and gammas) calculation. The code uses the removal - diffusion method for neutron transport and point-kernel technique with buil-up factors for gamma-rays. The results obtained through BLINDAGE code are compared with those obtained with the ANISN and SABINE computer codes. (Author) [pt
Thermodynamic properties and entropy scaling law for diffusivity in soft spheres.
Pieprzyk, S; Heyes, D M; Brańka, A C
2014-07-01
The purely repulsive soft-sphere system, where the interaction potential is inversely proportional to the pair separation raised to the power n, is considered. The Laplace transform technique is used to derive its thermodynamic properties in terms of the potential energy and its density derivative obtained from molecular dynamics simulations. The derived expressions provide an analytic framework with which to explore soft-sphere thermodynamics across the whole softness-density fluid domain. The trends in the isochoric and isobaric heat capacity, thermal expansion coefficient, isothermal and adiabatic bulk moduli, Grüneisen parameter, isothermal pressure, and the Joule-Thomson coefficient as a function of fluid density and potential softness are described using these formulas supplemented by the simulation-derived equation of state. At low densities a minimum in the isobaric heat capacity with density is found, which is a new feature for a purely repulsive pair interaction. The hard-sphere and n = 3 limits are obtained, and the low density limit specified analytically for any n is discussed. The softness dependence of calculated quantities indicates freezing criteria based on features of the radial distribution function or derived functions of it are not expected to be universal. A new and accurate formula linking the self-diffusion coefficient to the excess entropy for the entire fluid softness-density domain is proposed, which incorporates the kinetic theory solution for the low density limit and an entropy-dependent function in an exponential form. The thermodynamic properties (or their derivatives), structural quantities, and diffusion coefficient indicate that three regions specified by a convex, concave, and intermediate density dependence can be expected as a function of n, with a narrow transition region within the range 5 < n < 8.
Simulations of the Thermodynamic and Diffusion Properties of Actinide Oxide Fuel Materials
International Nuclear Information System (INIS)
Becker, Udo
2013-01-01
Spent nuclear fuel from commercial reactors is comprised of 95-99 percent UO 2 and 1-5 percent fission products and transuranic elements. Certain actinides and fission products are of particular interest in terms of fuel stability, which affects reprocessing and waste materials. The transuranics found in spent nuclear fuels are Np, Pu, Am, and Cm, some of which have long half- lives (e.g., 2.1 million years for 237 Np). These actinides can be separated and recycled into new fuel matrices, thereby reducing the nuclear waste inventory. Oxides of these actinides are isostructural with UO 2 , and are expected to form solid solutions. This project will use computational techniques to conduct a comprehensive study on thermodynamic properties of actinide-oxide solid solutions. The goals of this project are to: Determine the temperature-dependent mixing properties of actinide-oxide fuels; Validate computational methods by comparing results with experimental results; Expand research scope to complex (ternary and quaternary) mixed actinide oxide fuels. After deriving phase diagrams and the stability of solid solutions as a function of temperature and pressure, the project team will determine whether potential phase separations or ordered phases can actually occur by studying diffusion of cations and the kinetics of potential phase separations or ordered phases. In addition, the team will investigate the diffusion of fission product gases that can also have a significant influence on fuel stability. Once the system has been established for binary solid solutions of Th, U, Np, and Pu oxides, the methodology can be quickly applied to new compositions that apply to ternaries and quaternaries, higher actinides (Am, Cm), burnable poisons (B, Gd, Hf), and fission products (Cs, Sr, Tc) to improve reactivity
Estimation of diffusion properties in three-way fiber crossings without overfitting
Yang, Jianfei; Poot, Dirk H. J.; van Vliet, Lucas J.; Vos, Frans M.
2015-12-01
Diffusion-weighted magnetic resonance imaging permits assessment of the structural integrity of the brain’s white matter. This requires unbiased and precise quantification of diffusion properties. We aim to estimate such properties in simple and complex fiber geometries up to three-way fiber crossings using rank-2 tensor model selection. A maximum a-posteriori (MAP) estimator is employed to determine the parameters of a constrained triple tensor model. A prior is imposed on the parameters to avoid the degeneracy of the model estimation. This prior maximizes the divergence between the three tensor’s principal orientations. A new model selection approach quantifies the extent to which the candidate models are appropriate, i.e. a single-, dual- or triple-tensor model. The model selection precludes overfitting to the data. It is based on the goodness of fit and information complexity measured by the total Kullback-Leibler divergence (ICOMP-TKLD). The proposed framework is compared to maximum likelihood estimation on phantom data of three-way fiber crossings. It is also compared to the ball-and-stick approach from the FMRIB Software Library (FSL) on experimental data. The spread in the estimated parameters reduces significantly due to the prior. The fractional anisotropy (FA) could be precisely estimated with MAP down to an angle of approximately 40° between the three fibers. Furthermore, volume fractions between 0.2 and 0.8 could be reliably estimated. The configurations inferred by our method corresponded to the anticipated neuro-anatomy both in single fibers and in three-way fiber crossings. The main difference with FSL was in single fiber regions. Here, ICOMP-TKLD predominantly inferred a single fiber configuration, as preferred, whereas FSL mostly selected dual or triple order ball-and-stick models. The prior of our MAP estimator enhances the precision of the parameter estimation, without introducing a bias. Additionally, our model selection effectively
Hernandez-Charpak, J.; Hoogeboom-Pot, K.; Anderson, E.; Murnane, M.; Kapteyn, H.; Nardi, D.
2014-03-01
How is thermal transport affected by spatial confinement in nanoscale systems? In past work we and others demonstrated that the Fourier Law of heat diffusion fails for length scales smaller than the mean free path of the energy carriers in a material. Here we probe how the transition from macroscopic diffusive behavior of phonons through the quasi-ballistic regime is different for 1D and 2D nano-confined hot spots. We study a series of periodic nickel lines (1D) and dots (2D) with linewidths varying from 750 to 30 nm deposited on both sapphire and silicon substrates. The thermal relaxation of these femtosecond-laser-excited nanostructures is monitored by the diffraction of extreme ultraviolet (EUV) light obtained from tabletop high harmonic generation. The short wavelength of EUV light, combined with the coherence and ultrashort pulses of high harmonic sources, provides a unique and powerful probe for nanostructured materials on their intrinsic length and time scales. The relaxation dynamics are linked to an effective thermal boundary resistivity with the assistance of multi-physics finite element analysis to quantify the stronger deviation from macroscopic diffusive behavior as a function of nanostructure linewidth in 2D hot spots compared to 1D. This work was supported by SRC Contract 2012-OJ-2304, by NSF Award No.: DGE 1144083, and used facilities provided by the NSF Engineering Research Center in EUV Science and Technology.
International Nuclear Information System (INIS)
Valdes Parra, J.J.
1986-01-01
One of the main problems in reactor physics is to determine the neutron distribution in reactor core, since knowing that, it is possible to calculate the rapidity of occurrence of different nuclear reaction inside the reactor core. Within different theories existing in nuclear reactor physics, is neutron transport the one in which equation who govern the exact behavior of neutronic distribution are developed even inside the proper neutron transport theory, there exist different methods of solution which are approximations to exact solution; still more, with the purpose to reach a more precise solution, the majority of methods have been approached to the obtention of solutions in numerical form with the aim of take the advantages of modern computers, and for this reason a great deal of effort is dedicated to numerical solution of the equations of neutron transport. In agreement with the above mentioned, in this work has been developed a computer program which uses a relatively new techniques known as 'acceleration of synthetic diffusion' which has been applied to solve the neutron transport equation with 'classical schemes of spatial integration' obtaining results with a smaller quantity of interactions, if they compare to done without using such equation (Author)
Transport properties of damaged materials. Cementitious barriers partnership
Energy Technology Data Exchange (ETDEWEB)
Langton, C. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)
2014-11-01
The objective of the Cementitious Barriers Partnership (CBP) project is to develop tools to improve understanding and prediction of the long-term structural, hydraulic, and chemical performance of cementitious barriers used in low-level waste storage applications. One key concern for the long-term durability of concrete is the degradation of the cementitious matrix, which occurs as a result of aggressive chemical species entering the material or leaching out in the environment, depending on the exposure conditions. The objective of the experimental study described in this report is to provide experimental data relating damage in cementitious materials to changes in transport properties, which can eventually be used to support predictive model development. In order to get results within a reasonable timeframe and to induce as much as possible uniform damage level in materials, concrete samples were exposed to freezing and thawing (F/T) cycles. The methodology consisted in exposing samples to F/T cycles and monitoring damage level with ultrasonic pulse velocity measurements. Upon reaching pre-selected damage levels, samples were tested to evaluate changes in transport properties. Material selection for the study was motivated by the need to get results rapidly, in order to assess the relevance of the methodology. Consequently, samples already available at SIMCO from past studies were used. They consisted in three different concrete mixtures cured for five years in wet conditions. The mixtures had water-to-cement ratios of 0.5, 0.65 and 0.75 and were prepared with ASTM Type I cement only. The results showed that porosity is not a good indicator for damage caused by the formation of microcracks. Some materials exhibited little variations in porosity even for high damage levels. On the other hand, significant variations in tortuosity were measured in all materials. This implies that damage caused by internal pressure does not necessarily create additional pore space in
Transport properties of damaged materials. Cementitious barriers partnership
International Nuclear Information System (INIS)
Langton, C.
2014-01-01
The objective of the Cementitious Barriers Partnership (CBP) project is to develop tools to improve understanding and prediction of the long-term structural, hydraulic, and chemical performance of cementitious barriers used in low-level waste storage applications. One key concern for the long-term durability of concrete is the degradation of the cementitious matrix, which occurs as a result of aggressive chemical species entering the material or leaching out in the environment, depending on the exposure conditions. The objective of the experimental study described in this report is to provide experimental data relating damage in cementitious materials to changes in transport properties, which can eventually be used to support predictive model development. In order to get results within a reasonable timeframe and to induce as much as possible uniform damage level in materials, concrete samples were exposed to freezing and thawing (F/T) cycles. The methodology consisted in exposing samples to F/T cycles and monitoring damage level with ultrasonic pulse velocity measurements. Upon reaching pre-selected damage levels, samples were tested to evaluate changes in transport properties. Material selection for the study was motivated by the need to get results rapidly, in order to assess the relevance of the methodology. Consequently, samples already available at SIMCO from past studies were used. They consisted in three different concrete mixtures cured for five years in wet conditions. The mixtures had water-to-cement ratios of 0.5, 0.65 and 0.75 and were prepared with ASTM Type I cement only. The results showed that porosity is not a good indicator for damage caused by the formation of microcracks. Some materials exhibited little variations in porosity even for high damage levels. On the other hand, significant variations in tortuosity were measured in all materials. This implies that damage caused by internal pressure does not necessarily create additional pore space in
Kolesnichenko, A. V.; Marov, M. Ya.
2018-01-01
The defining relations for the thermodynamic diffusion and heat fluxes in a multicomponent, partially ionized gas mixture in an external electromagnetic field have been obtained by the methods of the kinetic theory. Generalized Stefan-Maxwell relations and algebraic equations for anisotropic transport coefficients (the multicomponent diffusion, thermal diffusion, electric and thermoelectric conductivity coefficients as well as the thermal diffusion ratios) associated with diffusion-thermal processes have been derived. The defining second-order equations are derived by the Chapman-Enskog procedure using Sonine polynomial expansions. The modified Stefan-Maxwell relations are used for the description of ambipolar diffusion in the Earth's ionospheric plasma (in the F region) composed of electrons, ions of many species, and neutral particles in a strong electromagnetic field.
Gordon, S.
1982-01-01
Thermodynamic and transport combustion properties were calculated for a wide range of conditions for the reaction of hydrocarbons with air. Three hydrogen-carbon atom ratios (H/C = 1.7, 2.0, 2.1) were selected to represent the range of aircraft fuels. For each of these H/C ratios, combustion properties were calculated for the following conditions: Equivalence ratio: 0, 0.25, 0.5, 0.75, 1.0, 1.25 Water - dry air mass ratio: 0, 0.03 Pressure, kPa: 1.01325, 10.1325, 101.325, 1013.25, 5066.25 (or in atm: 0.01, 0.1, 1, 10, 50) Temperature, K: every 10 degrees from 200 to 900 K; every 50 degrees from 900 to 3000 K Temperature, R: every 20 degrees from 360 to 1600 R; very 100 degrees from 1600 to 5400 R. The properties presented are composition, density, molecular weight, enthalphy, entropy, specific heat at constant pressure, volume derivatives, isentropic exponent, velocity of sound, viscosity, thermal conductivity, and Prandtl number. Property tables are based on composites that were calculated by assuming both: (1) chemical equilibrium (for both homogeneous and heterogeneous phases) and (2) constant compositions for all temperatures. Properties in SI units are presented in this report for the Kelvin temperature schedules.
3-D Deep Penetration Neutron Imaging of Thick Absorgin and Diffusive Objects Using Transport Theory
Energy Technology Data Exchange (ETDEWEB)
Ragusa, Jean; Bangerth, Wolfgang
2011-08-01
here explores the inverse problem of optical tomography applied to heterogeneous domains. The neutral particle transport equation was used as the forward model for how neutral particles stream through and interact within these heterogeneous domains. A constrained optimization technique that uses Newtons method served as the basis of the inverse problem. Optical tomography aims at reconstructing the material properties using (a) illuminating sources and (b) detector readings. However, accurate simulations for radiation transport require that the particle (gamma and/or neutron) energy be appropriate discretize in the multigroup approximation. This, in turns, yields optical tomography problems where the number of unknowns grows (1) about quadratically with respect to the number of energy groups, G, (notably to reconstruct the scattering matrix) and (2) linearly with respect to the number of unknown material regions. As pointed out, a promising approach could rely on algorithms to appropriately select a material type per material zone rather than G2 values. This approach, though promising, still requires further investigation: (a) when switching from cross-section values unknowns to material type indices (discrete integer unknowns), integer programming techniques are needed since derivative information is no longer available; and (b) the issue of selecting the initial material zoning remains. The work reported here proposes an approach to solve the latter item, whereby a material zoning is proposed using one-group or few-groups transport approximations. The capabilities and limitations of the presented method were explored; they are briefly summarized next and later described in fuller details in the Appendices. The major factors that influenced the ability of the optimization method to reconstruct the cross sections of these domains included the locations of the sources used to illuminate the domains, the number of separate experiments used in the reconstruction, the
Koren, Hila; Kaminer, Ido
2016-01-01
Widely used information diffusion models such as Independent Cascade Model, Susceptible Infected Recovered (SIR) and others fail to acknowledge that information is constantly subject to modification. Some aspects of information diffusion are best explained by network structural characteristics while in some cases strong influence comes from individual decisions. We introduce reinvention, the ability to modify information, as an individual level decision that affects the diffusion process as a whole. Based on a combination of constructs from the Diffusion of Innovations and the Critical Mass Theories, the present study advances the CMS (consume, modify, share) model which accounts for the interplay between network structure and human behavior and interactions. The model's building blocks include processes leading up to and following the formation of a critical mass of information adopters and disseminators. We examine the formation of an inflection point, information reach, sustainability of the diffusion process and collective value creation. The CMS model is tested on two directed networks and one undirected network, assuming weak or strong ties and applying constant and relative modification schemes. While all three networks are designed for disseminating new knowledge they differ in structural properties. Our findings suggest that modification enhances the diffusion of information in networks that support undirected connections and carries the biggest effect when information is shared via weak ties. Rogers' diffusion model and traditional information contagion models are fine tuned. Our results show that modifications not only contribute to a sustainable diffusion process, but also aid information in reaching remote areas of the network. The results point to the importance of cultivating weak ties, allowing reciprocal interaction among nodes and supporting the modification of information in promoting diffusion processes. These results have theoretical and
Guermond, Jean-Luc
2010-01-01
We revisit some results from M. L. Adams [Nu cl. Sci. Engrg., 137 (2001), pp. 298- 333]. Using functional analytic tools we prove that a necessary and sufficient condition for the standard upwind discontinuous Galerkin approximation to converge to the correct limit solution in the diffusive regime is that the approximation space contains a linear space of continuous functions, and the restrictions of the functions of this space to each mesh cell contain the linear polynomials. Furthermore, the discrete diffusion limit converges in the Sobolev space H1 to the continuous one if the boundary data is isotropic. With anisotropic boundary data, a boundary layer occurs, and convergence holds in the broken Sobolev space H with s < 1/2 only © 2010 Society for Industrial and Applied Mathematics.
Henisch, H K
1991-01-01
Containing illustrations, worked examples, graphs and tables, this book deals with periodic precipitation (also known as Liesegang Ring formation) in terms of mathematical models and their logical consequences, and is entirely concerned with microcomputer analysis and software development. Three distinctive periodic precipitation mechanisms are included: binary diffusion-reaction; solubility modulation, and competitive particle growth. The book provides didactic illustrations of a valuable investigational procedure, in the form of hypothetical experimentation by microcomputer. The development
Czech Academy of Sciences Publication Activity Database
Starý, T.; Šolcová, Olga; Schneider, Petr; Marek, M.
2006-01-01
Roč. 61, č. 18 (2006), s. 5934-5943 ISSN 0009-2509 R&D Projects: GA ČR(CZ) GA104/05/2616; GA AV ČR(CZ) IAA4072404 Institutional research plan: CEZ:AV0Z40720504 Keywords : effective diffusivity * monolith catalyst * chromatography Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.629, year: 2006
Strain dependence of the heat transport properties of graphene nanoribbons
International Nuclear Information System (INIS)
Emmeline Yeo, Pei Shan; Loh, Kian Ping; Gan, Chee Kwan
2012-01-01
Using a combination of accurate density-functional theory and a nonequilibrium Green’s function method, we calculate the ballistic thermal conductance characteristics of tensile-strained armchair (AGNR) and zigzag (ZGNR) edge graphene nanoribbons, with widths between 3 and 50 Å. The optimized lateral lattice constants for AGNRs of different widths display a three-family behavior when the ribbons are grouped according to N modulo 3, where N represents the number of carbon atoms across the width of the ribbon. Two lowest-frequency out-of-plane acoustic modes play a decisive role in increasing the thermal conductance of AGNR-N at low temperatures. At high temperatures the effect of tensile strain is to reduce the thermal conductance of AGNR-N and ZGNR-N. These results could be explained by the changes in force constants in the in-plane and out-of-plane directions with the application of strain. This fundamental atomistic understanding of the heat transport in graphene nanoribbons paves a way to effect changes in their thermal properties via strain at various temperatures. (paper)
Landau levels and magneto-transport property of monolayer phosphorene
Zhou, X. Y.; Zhang, R.; Sun, J. P.; Zou, Y. L.; Zhang, D.; Lou, W. K.; Cheng, F.; Zhou, G. H.; Zhai, F.; Chang, Kai
2015-01-01
We investigate theoretically the Landau levels (LLs) and magneto-transport properties of phosphorene under a perpendicular magnetic field within the framework of the effective k·p Hamiltonian and tight-binding (TB) model. At low field regime, we find that the LLs linearly depend both on the LL index n and magnetic field B, which is similar with that of conventional semiconductor two-dimensional electron gas. The Landau splittings of conduction and valence band are different and the wavefunctions corresponding to the LLs are strongly anisotropic due to the different anisotropic effective masses. An analytical expression for the LLs in low energy regime is obtained via solving the decoupled Hamiltonian, which agrees well with the numerical calculations. At high magnetic regime, a self-similar Hofstadter butterfly (HB) spectrum is obtained by using the TB model. The HB spectrum is consistent with the LL fan calculated from the effective k·p theory in a wide regime of magnetic fields. We find the LLs of phosphorene nanoribbon depend strongly on the ribbon orientation due to the anisotropic hopping parameters. The Hall and the longitudinal conductances (resistances) clearly reveal the structure of LLs. PMID:26159856
The electronic transport properties of porous zigzag graphene clusters
Simchi, Hamidreza; Esmaeilzadeh, Mahdi; Mazidabadi, Hossein
2013-12-01
By omitting some carbon atoms from middle of a zigzag graphene cluster, and Hydrogen termination of sp2 orbital, we make the different porous zigzag graphene clusters, and investigate the electron transport properties of the structures by the non-equilibrium Green function method at zero bias regime. It is shown that, the conductance of porous clusters depends on the final symmetry of porous cluster and the local imbalance number (nA-nB), in which nA and nB are the number of omitted atoms from A-sublattice and B-sublattice respectively. Also it is shown that, if three carbon atoms (one type-A and two type-B sites) are omitted the conductance for |E-Ef|≥5 eV is significantly higher than the conductance of original zigzag graphene cluster due to the increment in less affected conducting channels. We show that, spin flipping occurs under Rashba spin orbit interaction at E=Ef, when three atoms are omitted from the original cluster. Therefore the local imbalance number and final symmetry of porous graphene cluster can be used as a rule for designing porous graphene devices and the device can be used in spintronic applications.
Transport Properties Of Type-I Sn Clathrates
Egbele, Peter; Joubert, Daniel; Shoko, Elvis
The conversion of 'waste' heat into useful energy can contribute to the efficient use of available energy. This includes converting heat energy from internal combustion engines, conventional power plants and solar cells into usable energy. Thermoelectric devices can convert heat into an electric current and have immense potential for utilizing heat energy. One of the desired features of an efficient thermoelectric material is a low lattice thermal conductivity. In this study thermal transport properties of type-I Sn clathrates are investigated. We study the dynamics of the guest atoms Cs and K in the compound A8 Sn44 (A = Cs, K). We find that the guest atom are responsible for scattering of the heat in these systems, and hence responsible for the low thermal conductivity in these materials. These compounds are formed in a cubic lattice. A low thermal conductivity value of 0.17 and 0.18 W m-1 K-1 at 300 K respectively, was calculated for Cs8 Sn44 and K8 Sn44 . These are low values which makes these and similar materials attractive for further study. NRF South Africa.
Temperature-dependent transport properties of FeRh
Mankovsky, S.; Polesya, S.; Chadova, K.; Ebert, H.; Staunton, J. B.; Gruenbaum, T.; Schoen, M. A. W.; Back, C. H.; Chen, X. Z.; Song, C.
2017-04-01
The finite-temperature transport properties of FeRh compounds are investigated by first-principles density-functional-theory-based calculations. The focus is on the behavior of the longitudinal resistivity with rising temperature, which exhibits an abrupt decrease at the metamagnetic transition point, T =Tm , between ferro- and antiferromagnetic phases. A detailed electronic structure investigation for T ≥0 K explains this feature and demonstrates the important role of (i) the difference of the electronic structure at the Fermi level between the two magnetically ordered states and (ii) the different degree of thermally induced magnetic disorder in the vicinity of Tm, giving different contributions to the resistivity. To support these conclusions, we also describe the temperature dependence of the spin-orbit-induced anomalous Hall resistivity and Gilbert damping parameter. For the various response quantities considered, the impact of thermal lattice vibrations and spin fluctuations on their temperature dependence is investigated in detail. Comparison with corresponding experimental data shows, in general, very good agreement.
Transport properties of ruthenophanes – A theoretical insight
Energy Technology Data Exchange (ETDEWEB)
Garcia, Leone C., E-mail: leoqmc@ifsc.edu.br [Departamento de Química, Universidade Federal de Santa Catarina, Campus Universitário Trindade, CP 476, Florianópolis, SC 88040-900 (Brazil); Instituto Federal de Educação Ciência e Tecnologia de Santa Catarina – Campus São José, São José, SC 88103-310 (Brazil); Caramori, Giovanni F. [Departamento de Química, Universidade Federal de Santa Catarina, Campus Universitário Trindade, CP 476, Florianópolis, SC 88040-900 (Brazil); Bergamo, Pedro A.S. [Núcleo de Pesquisa em Ciências Exatas e Tecnológicas, Universidade de Franca, Franca, SP 14404-600 (Brazil); Parreira, Renato L.T., E-mail: renato.parreira@unifran.edu.br [Departamento de Química, Universidade Federal de Santa Catarina, Campus Universitário Trindade, CP 476, Florianópolis, SC 88040-900 (Brazil)
2016-10-20
In this article, the electron transport properties of a series of ruthenophanes, 1–4, containing electron-donor and electron-acceptor substituents are studied. The electronic transmission at zero bias is mainly driven by only one eigenchannel. The substitutions constrain the energies in which the probability of electronic transmission is significant. The results suggest that the conductance at zero bias is dependent on the nature of the employed substituent. The eigenchannel wave functions show that the central molecules are preferentially coupled with right electrode. The calculated molecular projected self-consistent hamiltonian states also suggest that there is a dependence of the conductance at zero bias with the nature of the employed substituent. The current–voltage analyses suggest that the negative differential resistance effect is present in ruthenophanes, but it is dependent on both the nature of the substituent and the bias. Despite the moderate rectification ratio of the ruthenophanes, they present non-ohmic behaviour, indicating that they can be used as potential candidates in electronic molecular devices such as switches, oscillators, and frequency multipliers.
Directory of Open Access Journals (Sweden)
Supawan Tirawanichakul
2014-02-01
Full Text Available Temperature and relative humidity (RH dependence of moisture sorption phenomena for agricultural products provide valuable information related to the thermodynamics of the system. So the equilibrium moisture contents (EMC, effective moisture diffusivity (Deff and thermo-physical properties in terms of void fraction, specific heat capacity, and the apparent density of germinated non-waxy Suphanburi 1 paddy were evaluated. Five commonly cited EMC equations were fitted to the experimental data among temperatures of 40-60°C correlating with RH of 0-90%. The results showed that the modified GAB equation was the best function for describing experimental results while those evaluated thermo-physical properties depended on moisture content. To determine drying kinetics model, the simulated values using Midilli et al. (2002 model and Page’s model was the best fitting to exact drying kinetics values for infrared (IR and hot air (HA drying, respectively. Finally, the Deff value of paddy dried with IR and HA sources were also evaluated and the calculated Deff value of both HA and IR drying was in order of 10-9 m2/s.
Handling Interfaces and Time-varying Properties in Radionuclide Transport Models
International Nuclear Information System (INIS)
Robinson, Peter; Watson, Claire
2010-12-01
This report documents studies undertaken by Quintessa during 2010 in preparation for the SR-Site review that will be initiated by SSM in 2011. The studies relate to consequence analysis calculations, that is to the calculation of radionuclide release and transport if a canister is breached. A sister report documents modelling work undertaken to investigate the coupled processes relevant to copper corrosion and buffer erosion. The Q eq concept is an important part of SKB's current methodology for radionuclide transport using one-dimensional transport modelling; it is used in particular to model transport at the buffer/fracture interface. Quintessa's QPAC code has been used to investigate the Q eq approach and to explore the importance of heterogeneity in the fracture and spalling on the deposition hole surface. The key conclusions are that: - The basic approach to calculating Q eq values is sound and can be reproduced in QPAC. - The fracture resistance dominates over the diffusive resistance in the buffer except for the highest velocity cases. - Heterogeneity in the fracture, in terms of uncorrelated random variations in the fracture aperture, tends to reduce releases, so the use of a constant average aperture approach is conservative. - Narrow channels could lead to the same release as larger fractures with the same pore velocity, so a channel enhancement factor of √10 should be considered. - A spalling zone that increases the area of contact between flowing water and the buffer has the potential to increase the release significantly and changes the functional dependence of Q eq frac on the flowing velocity. Quintessa's AMBER software has previously been used to reproduce SKB's one-dimensional transport calculations and AMBER allows the use of time varying properties. This capability has been used to investigate the effects of glacial episodes on radionuclide transport. The main parameters that could be affected are sorption coefficients and flow rates. For both
Directory of Open Access Journals (Sweden)
Fabio Marchesoni
2013-08-01
Full Text Available The longstanding problem of Brownian transport in a heterogeneous quasi one-dimensional medium with space-dependent self-diffusion coefficient is addressed in the overdamped (zero mass limit. A satisfactory mesoscopic description is obtained in the Langevin equation formalism by introducing an appropriate drift term, which depends on the system macroscopic observables, namely the diffuser concentration and current. The drift term is related to the microscopic properties of the medium. The paradoxical existence of a finite drift at zero current suggests the possibility of designing a Maxwell demon operating between two equilibrium reservoirs at the same temperature.
Structural basis for the facilitative diffusion mechanism by SemiSWEET transporter
Lee, Yongchan; Nishizawa, Tomohiro; Yamashita, Keitaro; Ishitani, Ryuichiro; Nureki, Osamu
2015-01-01
SWEET family proteins mediate sugar transport across biological membranes and play crucial roles in plants and animals. The SWEETs and their bacterial homologues, the SemiSWEETs, are related to the PQ-loop family, which is characterized by highly conserved proline and glutamine residues (PQ-loop motif). Although the structures of the bacterial SemiSWEETs were recently reported, the conformational transition and the significance of the conserved motif in the transport cycle have remained elusive. Here we report crystal structures of SemiSWEET from Escherichia coli, in the both inward-open and outward-open states. A structural comparison revealed that SemiSWEET undergoes an intramolecular conformational change in each protomer. The conserved PQ-loop motif serves as a molecular hinge that enables the ‘binder clip-like’ motion of SemiSWEET. The present work provides the framework for understanding the overall transport cycles of SWEET and PQ-loop family proteins.
Measurements on, and modelling of diffusive and advective radon transport in soil
DEFF Research Database (Denmark)
Graff, E.R. van der; Witteman, G.A.A.; Spoel, W.H. van der
1994-01-01
Results are presented of measurements on radon transport in soil under controlled conditions with a laboratory facility consisting of a stainless steel vessel (height and diameter 2 m) filled with a uniform column of sand. At several depths under the sand surface, probes are radially inserted...... into the vessel to measure the radon concentration in the soil gas. To study advective radon transport a perforated circular box is placed in the sand close to the bottom of the vessel. By pressurising this box, an air flow through the sand column is induced. Radon concentration profiles were measured without...
Gordon, S.; Mcbride, B.; Zeleznik, F. J.
1984-01-01
An addition to the computer program of NASA SP-273 is given that permits transport property calculations for the gaseous phase. Approximate mixture formulas are used to obtain viscosity and frozen thermal conductivity. Reaction thermal conductivity is obtained by the same method as in NASA TN D-7056. Transport properties for 154 gaseous species were selected for use with the program.
ten Haken, Bernard; Budde, R.A.M.; ten Kate, Herman H.J.; Bentzon, Michael D.; Vase, Per
1999-01-01
The transport properties of superconductors are commonly characterized by means of a 4-probe measuring technique and the critical current is determined on a certain criterion for the electrical field. An alternative method to investigate the transport properties is to measure the magnetic response
Applications of fractional calculus to diffusion transport in clay-water system
International Nuclear Information System (INIS)
Korosak, D.; Cvikl, B.; Kramer, J.; Jecl, R.; Praprotnik, A.; Veselic, M.
2005-01-01
The analysis of the low-frequency conductivity spectra of the clay-water mixtures is presented. The conductivity spectra for samples at different water content values are shown to collapse to a single master curve when appropriately rescaled. The frequency dependence of the conductivity is shown to follow the power-law with the exponent η=0,67 before reaching the frequency-independent part. It is argued that the observed conductivity dispersion is a consequence of the anomalously diffusing ions in the clay-water system. The fractional Langevin equation is then used to describe the stochastic dynamics of the single ion. (author)
Puff-on-cell model for computing pollutant transport and diffusion
International Nuclear Information System (INIS)
Sheih, C.M.
1975-01-01
Most finite-difference methods of modeling pollutant dispersion have been shown to introduce numerical pseudodiffusion, which can be much larger than the true diffusion in the fluid flow and can even generate negative values in the predicted pollutant concentrations. Two attempts to minimize the effect of pseudodiffusion are discussed with emphasis on the particle-in-cell (PIC) method of Sklarew. This paper describes a method that replaces Sklarew's numerous particles in a grid volume, and parameterizes subgrid-scale concentration with a Gaussian puff, and thus avoids the computation of the moments, as in the model of Egan and Mahoney by parameterizing subgrid-scale concentration with a Guassian puff
Vogel, Bernhard; Vogel, Heike; Fiedler, Franz
1994-01-01
A model system is presented that takes into account the main physical and chemical processes on the regional scale here in an area of 100x100 sq km. The horizontal gridsize used is 2x2 sq km. For a case study, it is demonstrated how the model system can be used to separate the contributions of the processes advection, turbulent diffusion, and chemical reactions to the diurnal cycle of ozone. In this way, typical features which are visible in observations and are reproduced by the numerical simulations can be interpreted.
EFFECT OF SANDSTONE ANISOTROPY ON ITS HEAT AND MOISTURE TRANSPORT PROPERTIES
Directory of Open Access Journals (Sweden)
Jan Fořt
2015-09-01
Full Text Available Each type of natural stone has its own geological history, formation conditions, different chemical and mineralogical composition, which influence its possible anisotropy. Knowledge in the natural stones anisotropy represents crucial information for the process of stone quarrying, its correct usage and arrangement in building applications. Because of anisotropy, many natural stones exhibit different heat and moisture transport properties in various directions. The main goal of this study is to analyse several anisotropy indices and their effect on heat transport and capillary absorption. For the experimental determination of the anisotropy effect, five types of sandstone coming from different operating quarries in the Czech Republic are chosen. These materials are often used for restoration of culture heritage monuments as well as for other building applications where they are used as facing slabs, facade panels, decoration stones, paving, etc. For basic characterization of studied materials, determination of their bulk density, matrix density and total open porosity is done. Chemical composition of particular sandstones is analysed by X-Ray Fluorescence. Anisotropy is examined by the non-destructive measurement of velocity of ultrasonic wave propagation. On the basis of ultrasound testing data, the relative anisotropy, total anisotropy and anisotropy coefficient are calculated. Then, the measurement of thermal conductivity and thermal diffusivity in various directions of samples orientation is carried out. The obtained results reveal significant differences between the parameters characterizing the heat transport in various directions, whereas these values are in accordance with the indices of anisotropy. Capillary water transport is described by water absorption coefficient measured using a sorption experiment, which is performed for distilled water and 1M NaCl water solution. The measured data confirm the effect of anisotropy which is
Opto-electronic and quantum transport properties of semiconductor nanostructures
Energy Technology Data Exchange (ETDEWEB)
Sabathil, M.
2005-01-01
In this work a novel and efficient method for the calculation of the ballistic transport properties of open semiconductor nanostructures connected to external reservoirs is presented. It is based on the Green's function formalism and reduces the effort to obtain the transmission and the carrier density to a single solution of a hermitian eigenvalue problem with dimensions proportional to the size of the decoupled device and the multiple inversion of a small matrix with dimensions proportional to the size of the contacts to the leads. Using this method, the 4-band GaAs hole transport through a 2-dimensional three-terminal T-junction device, and the resonant tunneling current through a 3-dimensional InAs quantum dot molecule embedded into an InP heterostructure have been calculated. The further extension of the method into a charge self-consistent scheme enables the efficient prediction of the IV-characteristics of highly doped nanoscale field effect transistors in the ballistic regime, including the influence of quasi bound states and the exchange-correlation interaction. Buettiker probes are used to emulate the effect of inelastic scattering on the current for simple 1D devices, systematically analyzing the dependence of the density of states and the resulting self-consistent potential on the scattering strength. The second major topic of this work is the modeling of the optical response of quantum confined neutral and charged excitons in single and coupled self-assembled InGaAs quantum dots. For this purpose the existing device simulator nextnano{sup 3} has been extended to incorporate particle-particle interactions within the means of density functional theory in local density approximation. In this way the exciton transition energies for neutral and charged excitons as a function of an externally applied electric field have been calculated, revealing a systematic reduction of the intrinsic dipole with the addition of extra holes to the exciton, a finding
Hasan, Alexandra; Pesko, Danielle; Balsara, Nitash
Polymer electrolytes may enable the next generation of lithium-ion batteries with improved energy density and safety. Improving battery electrolyte performance requires the optimization of three independent transport properties: ionic conductivity, diffusion coefficient, and transference number. To gain a fundamental understanding of the relationship between monomer structure and ion transport, we compare the electrolyte properties of two linear polyethers, poly(ethylene oxide) (PEO) and poly(diethylene oxide-methylene oxide) (2EO-MO), mixed with bis(trifluoromethane)sulfonimide lithium salt (LiTSFI). We characterize the ion transport properties through potentiostatic methods including ac impedance spectroscopy, restricted diffusion, and steady-state current measurements as a function of temperature and salt concentration. Results indicate that PEO and 2EO-MO have comparable ionic conductivities, and 2EO-MO has a higher transference number throughout the entire concentration range. Impedance measurements also suggest that 2EO-MO has a lower interfacial resistance, indicating that charge transfer at the electrode surface occurs more rapidly. Our results suggest that monomer structure can be tuned in order to optimize ion transport properties of polymer electrolytes.
International Nuclear Information System (INIS)
Carmo, E.G.D. do; Galeao, A.C.N.R.
1986-01-01
A new method specially designed to solve highly convective transport problems is proposed. Using a variational approach it is shown that this weighted residual method belongs to a class of Petrov-Galerkin's approximation. Some examples are presented in order to demonstrate the adequacy of this method in predicting internal or external boundary layers. (Author) [pt
MEASUREMENTS ON, AND MODELING OF DIFFUSIVE AND ADVECTIVE RADON TRANSPORT IN SOIL
VANDERGRAAF, ER; WITTEMAN, GAA; VANDERSPOEL, WH; ANDERSEN, CE; DEMEIJER, RJ
1994-01-01
Results are presented of measurements on radon transport in soil under controlled conditions with a laboratory facility consisting of a stainless steel vessel (height and diameter 2 m) filled with a uniform column of sand. At several depths under the sand surface, probes are radially inserted into
Tran, Martino; Brand, Christian; Banister, David
2014-04-01
Emerging technologies will have important impacts on sustainability objectives. Yet little is known about the explicit feedbacks between consumer behaviour and technological change, and the potential impact on mass market penetration. We use the UK as a case-study to explore the dynamic interactions between technology supply, performance, cost, and heterogeneous consumer behaviour and the resulting influence on long term market diffusion. Simulations of competing vehicle technologies indicate that petrol hybrids (HEVs) dominate the market over the long-term because they benefit from improved performance and are able to reach the steep part of the diffusion curve by 2025 while competing technologies remain in the early stages of growth and are easier to displace in the market. This is due to the cumulative build-up of stock and slow fleet turnover creating inertia in the technological system. Consequently, it will be difficult to displace incumbent technologies because of system inertia, cumulative growth in stock, long operational life, and consumer risk aversion to new unproven technologies. However, when accounting for both technological and behavioural change, simulations indicate that if investment can reach 30-40% per annum growth in supply, combined with steady technology improvements, and more sophisticated agent decision making such as accounting for full technology lifecycle cost and performance, full battery electric vehicles could displace the incumbent system by 2050.
International Nuclear Information System (INIS)
Marty, N.
2006-11-01
The originality of this work is to process feed back effects of mineralogical and chemical modifications of clays, in storage conditions, on their physical properties and therefore on their transport characteristics (porosity, molecular diffusion, permeability). These feed back effects are modelled using the KIRMAT code (Kinetic of Reaction and MAss Transfer) developed from the kinetic code KINDIS by adding the effect of water renewal in the mineral-solution reactive cells. KIRMAT resolves mass balance equations associated with mass transport together with the geochemical reactions in a 1D approach. After 100 000 years of simulated interaction at 100 C, with the fluid of the Callovo-Oxfordian geological level (COX) and with iron provided by the steel overpack corrosion, the montmorillonite of the clay barrier is only partially transformed (into illite, chlorite, saponite...). Only outer parts of the modelled profile seem to be significantly affected by smectite dissolution processes, mainly at the interface with the geological environment. The modifications of physical properties show a closure of the porosity at the boundaries of the barrier, by creating a decrease of mass transport by molecular diffusion, essentially at the interface with the iron. Permeability laws applied to this system show a decrease of the hydraulic conductivity correlated with the porosity evolution. Near the COX, the swelling pressure of the clays from the barrier decreases. In the major part of the modelled profile, the engineered clay barrier system seems to keep its initial physical properties (porosity, molecular diffusion, permeability, swelling pressure) and functionalities. (author)
International Nuclear Information System (INIS)
Roncali, Emilie; Schmall, Jeffrey P; Viswanath, Varsha; Berg, Eric; Cherry, Simon R
2014-01-01
Current developments in positron emission tomography focus on improving timing performance for scanners with time-of-flight (TOF) capability, and incorporating depth-of-interaction (DOI) information. Recent studies have shown that incorporating DOI correction in TOF detectors can improve timing resolution, and that DOI also becomes more important in long axial field-of-view scanners. We have previously reported the development of DOI-encoding detectors using phosphor-coated scintillation crystals; here we study the timing properties of those crystals to assess the feasibility of providing some level of DOI information without significantly degrading the timing performance. We used Monte Carlo simulations to provide a detailed understanding of light transport in phosphor-coated crystals which cannot be fully characterized experimentally. Our simulations used a custom reflectance model based on 3D crystal surface measurements. Lutetium oxyorthosilicate crystals were simulated with a phosphor coating in contact with the scintillator surfaces and an external diffuse reflector (teflon). Light output, energy resolution, and pulse shape showed excellent agreement with experimental data obtained on 3 × 3 × 10 mm 3 crystals coupled to a photomultiplier tube. Scintillator intrinsic timing resolution was simulated with head-on and side-on configurations, confirming the trends observed experimentally. These results indicate that the model may be used to predict timing properties in phosphor-coated crystals and guide the coating for optimal DOI resolution/timing performance trade-off for a given crystal geometry. Simulation data suggested that a time stamp generated from early photoelectrons minimizes degradation of the timing resolution, thus making this method potentially more useful for TOF-DOI detectors than our initial experiments suggested. Finally, this approach could easily be extended to the study of timing properties in other scintillation crystals, with a
Electronic transport properties of 4f shell elements of liquid metal using hard sphere Yukawa system
Patel, H. P.; Sonvane, Y. A.; Thakor, P. B.
2018-04-01
The electronic transport properties are analyzed for 4f shell elements of liquid metals. To examine the electronic transport properties like electrical resistivity (ρ), thermal conductivity (σ) and thermo electrical power (Q), we used our own parameter free model potential with the Hard Sphere Yukawa (HSY) reference system. The screening effect on aforesaid properties has been examined by using different screening functions like Hartree (H), Taylor (T) and Sarkar (S). The correlations of our resultsand other data with available experimental values are intensely promising. Also, we conclude that our newly constructed parameter free model potential is capable of explaining the above mentioned electronic transport properties.
Chiu, Chung-Hua; Huang, Chun-Wei; Chen, Jui-Yuan; Huang, Yu-Ting; Hu, Jung-Chih; Chen, Lien-Tai; Hsin, Cheng-Lun; Wu, Wen-Wei
2013-06-07
Copper silicide has been studied in the applications of electronic devices and catalysts. In this study, Cu3Si/Si nanowire heterostructures were fabricated through solid state reaction in an in situ transmission electron microscope (TEM). The dynamic diffusion of the copper atoms in the growth process and the formation mechanism are characterized. We found that two dimensional stacking faults (SF) may retard the growth of Cu3Si. Due to the evidence of the block of edge-nucleation (heterogeneous) by the surface oxide, center-nucleation (homogeneous) is suggested to dominate the silicidation. Furthermore, the electrical transport properties of various silicon channel length with Cu3Si/Si heterostructure interfaces and metallic Cu3Si NWs have been investigated. The observations not only provided an alternative pathway to explore the formation mechanisms and interface properties of Cu3Si/Si, but also suggested the potential application of Cu3Si at nanoscale for future processing in nanotechnology.
Effect of pore structure on chemico-osmotic, diffusion and hydraulic properties of mud-stones
International Nuclear Information System (INIS)
Takeda, M.; Manaka, M.; Ito, K.; Miyoshi, S.; Tokunaga, T.
2012-01-01
Document available in extended abstract form only. An in-situ experiment by Neuzil (2000) has obtained the substantial proof of chemical osmosis in natural clayey formation. Chemical osmosis in clayey formations has thus received attention in recent years in the context of geological disposal of radioactive waste. Chemical osmosis is the diffusion of water through a semi-permeable membrane driven by the difference of chemical potentials between solutions to compensate the difference of water potentials, increasing the other potential differences, such as the pressure difference. Accordingly, the chemical osmosis could generate localized, abnormal fluid pressures in geological formations where formation media act as semi-permeable membranes and groundwater salinity is not uniform. Without taking account of the chemical osmosis, groundwater flow modeling may mislead the prediction of the groundwater flow direction. Therefore the possibility of chemical osmosis needs to be identified for potential host formations for radioactive waste repositories. The chemico-osmotic property of formation media is an essential parameter to identify the possibility of chemical osmosis in the formation; however, the diffusion and hydraulic properties are also fundamental parameters to estimate the duration of chemical osmosis since they control the spatial variation of salinity and the dissipation of osmotically induced pressures. In order to obtain the chemico-osmotic, diffusion and hydraulic parameters from a rock sample, this study developed a laboratory experimental system capable of performing chemical osmosis and permeability experiments. A series of experiments were performed on mud-stones. The chemico-osmotic parameter of each rock sample was further interpreted by the osmotic efficiency model proposed by Bresler (1973) to examine the pore structure inherent in rocks. Diatomaceous and siliceous mud-stone samples were obtained from drill cores taken from the Koetoi and Wakkanai
Diffusion coefficient in photon diffusion theory
Graaff, R; Ten Bosch, JJ
2000-01-01
The choice of the diffusion coefficient to be used in photon diffusion theory has been a subject of discussion in recent publications on tissue optics. We compared several diffusion coefficients with the apparent diffusion coefficient from the more fundamental transport theory, D-app. Application to
Fazeli, Mohammadreza; Hinebaugh, James; Fishman, Zachary; Tötzke, Christian; Lehnert, Werner; Manke, Ingo; Bazylak, Aimy
2016-12-01
Understanding how compression affects the distribution of liquid water and gaseous oxygen in the polymer electrolyte membrane fuel cell gas diffusion layer (GDL) is vital for informing the design of improved porous materials for effective water management strategies. Pore networks extracted from synchrotron-based micro-computed tomography images of compressed GDLs were employed to simulate liquid water transport in GDL materials over a range of compression pressures. The oxygen transport resistance was predicted for each sample under dry and partially saturated conditions. A favorable GDL compression value for a preferred liquid water distribution and oxygen diffusion was found for Toray TGP-H-090 (10%), yet an optimum compression value was not recognized for SGL Sigracet 25BC. SGL Sigracet 25BC exhibited lower transport resistance values compared to Toray TGP-H-090, and this is attributed to the additional diffusion pathways provided by the microporous layer (MPL), an effect that is particularly significant under partially saturated conditions.
Transport properties of the fluid produced at Relativistic Heavy-Ion ...
Indian Academy of Sciences (India)
... high-temperature QCD. Another interesting transport coefficient is the coefficient of diffusion which is also being studied in this context. In this paper some of these recent developments are reviewed and then the opportunities presented by the anticipated LHC data are discussed, for the general nuclear physics audience.
Transport properties and pore-network structure in variably-saturated Sphagnum peat soil
DEFF Research Database (Denmark)
Hamamoto, Shoichiro; Dissanayaka, Shiromi Himalika; Kawamoto, K.
2016-01-01
Gas and water transport in peat soil are of increasing interest because of their potentially large environmental and climatic effects under different types of land use. In this research, the water retention curve (WRC), gas diffusion coefficient (Dg) and air and water permeabilities (ka and kw) o...
From diffusive to ballistic transport in etched graphene constrictions and nanoribbons
Energy Technology Data Exchange (ETDEWEB)
Somanchi, Sowmya; Peiro, Julian; Staggenborg, Maximilian; Beschoten, Bernd [JARA-FIT and 2nd Institute of Physics, RWTH Aachen University (Germany); Terres, Bernat; Stampfer, Christoph [JARA-FIT and 2nd Institute of Physics, RWTH Aachen University (Germany); Peter Gruenberg Institute (PGI-9), Forschungszentrum Juelich (Germany); Watanabe, Kenji; Taniguchi, Takashi [National Institute for Materials Science, Tsukuba (Japan)
2017-11-15
Graphene nanoribbons and constrictions are envisaged as fundamental components of future carbon-based nanoelectronic and spintronic devices. At nanoscale, electronic effects in these devices depend heavily on the dimensions of the active channel and the nature of edges. Hence, controlling both these parameters is crucial to understand the physics in such systems. This review is about the recent progress in the fabrication of graphene nanoribbons and constrictions in terms of low temperature quantum transport. In particular, recent advancements using encapsulated graphene allowing for quantized conductance and future experiments towards exploring spin effects in these devices are presented. The influence of charge carrier inhomogeneity and the important length scales which play a crucial role for transport in high quality samples are also discussed. (copyright 2017 by WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)
Measurements on, and modelling of diffusive and advective radon transport in soil
DEFF Research Database (Denmark)
Graff, E.R. van der; Witteman, G.A.A.; Spoel, W.H. van der
1994-01-01
Results are presented of measurements on radon transport in soil under controlled conditions with a laboratory facility consisting of a stainless steel vessel (height and diameter 2 m) filled with a uniform column of sand. At several depths under the sand surface, probes are radially inserted...... into the vessel to measure the radon concentration in the soil gas. To study advective radon transport a perforated circular box is placed in the sand close to the bottom of the vessel. By pressurising this box, an air flow through the sand column is induced. Radon concentration profiles were measured without...... an air flow as a function of time, and for several values of the air flow, equilibrium radon concentration profiles were measured....
Energy Technology Data Exchange (ETDEWEB)
Barsoum, Michel [Drexel Univ., Philadelphia, PA (United States); Bentzel, Grady [Drexel Univ., Philadelphia, PA (United States); Tallman, Darin J. [Drexel Univ., Philadelphia, PA (United States); Sindelar, Robert [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Garcia-Diaz, Brenda [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Hoffman, Elizabeth [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)
2016-04-04
The demands of Gen IV nuclear power plants for long service life under neutron irradiation at high temperature are severe. Advanced materials that would withstand high temperatures (up to 1000+ ºC) to high doses in a neutron field would be ideal for reactor internal structures and would add to the long service life and reliability of the reactors. The objective of this work is to investigate the chemical compatibility of select MAX with potential materials that are important for nuclear energy, as well as to measure the thermal transport properties as a function of neutron irradiation. The chemical counterparts chosen for this work are: pyrolytic carbon, SiC, U, Pd, FLiBe, Pb-Bi and Na, the latter 3 in the molten state. The thermal conductivities and heat capacities of non-irradiated MAX phases will be measured.
Gas Phase Transport, Adsorption and Surface Diffusion in Porous Glass Membrane
Czech Academy of Sciences Publication Activity Database
Yang, J.; Čermáková, Jiřina; Uchytil, Petr; Hamel, Ch.; Seidel-Morgenstern, A.
2005-01-01
Roč. 104, 2-4 (2005), s. 344-351 ISSN 0920-5861. [International Conference on Catalysis in Membrane Reactors /6./. Lahnstein, 06.07.2004-09.07.2004] R&D Projects: GA AV ČR(CZ) IAA4072402 Institutional research plan: CEZ:AV0Z40720504 Keywords : gas phase transport * vycor glass * adsorption Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.365, year: 2005
Applying the response matrix method for solving coupled neutron diffusion and transport problems
International Nuclear Information System (INIS)
Sibiya, G.S.
1980-01-01
The numerical determination of the flux and power distribution in the design of large power reactors is quite a time-consuming procedure if the space under consideration is to be subdivided into very fine weshes. Many computing methods applied in reactor physics (such as the finite-difference method) require considerable computing time. In this thesis it is shown that the response matrix method can be successfully used as an alternative approach to solving the two-dimension diffusion equation. Furthermore it is shown that sufficient accuracy of the method is achieved by assuming a linear space dependence of the neutron currents on the boundaries of the geometries defined for the given space. (orig.) [de
Effect of a static magnetic field on silicon transport in liquid phase diffusion growth of SiGe
Energy Technology Data Exchange (ETDEWEB)
Armour, N.; Dost, S. [Crystal Growth Laboratory, University of Victoria, Victoria, BC V8W 3P6 (Canada)
2010-03-15
Liquid phase diffusion experiments have been performed without and with the application of a 0.4 T static magnetic field using a three-zone DC furnace system. SiGe crystals were grown from the germanium side for a period of 72 h. Experiments have led to the growth of single crystal sections varying from 0 to 10 mm thicknesses. Examination of the processed samples (single and polycrystalline sections) has shown that the effect of the applied static magnetic field is significant. It alters the temperature distribution in the system, reduces mass transport in the melt, and leads to a much lower growth rate. The initial curved growth interface was slightly flattened under the effect of magnetic field. There were no growth striations in the single crystal sections of the samples. (copyright 2010 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)
Oproglidis, T. A.; Karatsori, T. A.; Barraud, S.; Ghibaudo, G.; Dimitriadis, C. A.
2018-04-01
In this work, we extend our analytical compact model for nanoscale junctionless triple-gate (JL TG) MOSFETs, capturing carrier transport from drift-diffusion to quasi-ballistic regime. This is based on a simple formulation of the low-field mobility extracted from experimental data using the Y-function method, taking into account the ballistic carrier motion and an increased carrier scattering in process-induced defects near the source/drain regions. The case of a Schottky junction in non-ideal ohmic contact at the drain side was also taken into account by modifying the threshold voltage and ideality factor of the JL transistor. The model is validated with experimental data for n-channel JL TG MOSFETs with channel length varying from 95 down to 25 nm. It can be easily implemented as a compact model for use in Spice circuit simulators.
Livorati, André L. P.; Palmero, Matheus S.; Díaz-I, Gabriel; Dettmann, Carl P.; Caldas, Iberê L.; Leonel, Edson D.
2018-02-01
We study the dynamics of an ensemble of non interacting particles constrained by two infinitely heavy walls, where one of them is moving periodically in time, while the other is fixed. The system presents mixed dynamics, where the accessible region for the particle to diffuse chaotically is bordered by an invariant spanning curve. Statistical analysis for the root mean square velocity, considering high and low velocity ensembles, leads the dynamics to the same steady state plateau for long times. A transport investigation of the dynamics via escape basins reveals that depending of the initial velocity ensemble, the decay rates of the survival probability present different shapes and bumps, in a mix of exponential, power law and stretched exponential decays. After an analysis of step-size averages, we found that the stable manifolds play the role of a preferential path for faster escape, being responsible for the bumps and different shapes of the survival probability.
Hansen, C Frederick; Heims, Steve P
1958-01-01
Thermodynamic and transport properties of high temperature air, and the reaction rates for the important chemical processes which occur in air, are reviewed. Semiempirical, analytic expressions are presented for thermodynamic and transport properties of air. Examples are given illustrating the use of these properties to evaluate (1) equilibrium conditions following shock waves, (2) stagnation region heat flux to a blunt high-speed body, and (3) some chemical relaxation lengths in stagnation region flow.
Majumdar, Soumyajit; Hingorani, Tushar; Srirangam, Ramesh; Gadepalli, Rama Sarma; Rimoldi, John M; Repka, Michael A
2009-05-01
The aim of this study was to evaluate the contribution of amino acid transporters in the transcorneal permeation of the aspartate (Asp) ester acyclovir (ACV) prodrug. Physicochemical characterization, solubility and stability of acyclovir L-aspartate (L-Asp-ACV) and acyclovir D-aspartate (D-Asp-ACV) were studied. Transcorneal permeability was evaluated across excised rabbit cornea. Solubility of L-Asp-ACV and D-Asp-ACV were about twofold higher than that of ACV. The prodrugs demonstrated greater stability under acidic conditions. Calculated pK(a) and logP values for both prodrugs were identical. Transcorneal permeability of L-Asp-ACV (12.1 +/- 1.48 x 10(-6) cm/s) was fourfold higher than D-Asp-ACV (3.12 +/- 0.36 x 10(-6) cm/s) and ACV (3.25 +/- 0.56 x 10(-6) cm/s). ACV generation during the transport process was minimal. L-Asp-ACV transport was sodium and energy dependent but was not inhibited by glutamic acid. Addition of BCH, a specific B(0,+) and L amino acid transporter inhibitor, decreased transcorneal L-Asp-ACV permeability to 2.66 +/- 0.21 x 10(-6) cm/s. L-Asp-ACV and D-Asp-ACV did not demonstrate significant difference in stability in ocular tissue homogenates. The results demonstrate that enhanced transport of L-Asp-ACV is as a result of corneal transporter involvement (probably amino acid transporter B(0,+)) and not as a result of changes in physicochemical properties due to prodrug derivatization (permeability of D-Asp-ACV and ACV were not significantly different).
Energy Technology Data Exchange (ETDEWEB)
Farhang, Amin; Khosroshahi, Habib G.; Javadi, Atefeh; Molaeinezhad, Alireza; Tavasoli, Saeed; Habibi, Farhang; Kourkchi, Ehsan; Rezaei, Sara; Saberi, Maryam [School of Astronomy, Institute for Research in Fundamental Sciences (IPM), PO Box 19395-5746 Tehran (Iran, Islamic Republic of); Van Loon, Jacco Th.; Bailey, Mandy [Astrophysics Group, Lennard-Jones Laboratories, Keele University, Staffordshire ST5 5BG (United Kingdom); Hardy, Liam, E-mail: a.farhang@ipm.ir [Isaac Newton Group, Apartado 321, E-38700 Santa Cruz de La Palma (Spain)
2015-02-10
We present a new high signal-to-noise ratio spectroscopic survey of the Northern hemisphere to probe the Local Bubble and its surroundings using the λ5780 Å and λ5797 Å diffuse interstellar bands (DIBs). We observed 432 sightlines to a distance of 200 pc over a duration of three years. In this study, we establish the λ5780 and λ5797 correlations with Na I, Ca II and E {sub B-V}, for both inside and outside the Local Bubble. The correlations show that among all neutral and ionized atoms, the correlation between Ca II and λ5780 is stronger than its correlation with λ5797, suggesting that λ5780 is more associated with regions where Ca{sup +} is more abundant. We study the λ5780 correlation with λ5797, which shows a tight correlation within and outside the Local Bubble. In addition, we investigate the DIB properties in UV irradiated and UV shielded regions. We find that, within and beyond the Local Bubble, λ5797 is located in denser parts of clouds, protected from UV irradiation, while λ5780 is located in the low-density regions of clouds.
Can the Transport Properties of Molten Salts and Ionic Liquids Be Used To Determine Ion Association?
Harris, Kenneth R
2016-12-01
There have long been arguments supporting the concept of ion association in molten salts and ionic liquids, largely based on differences between the conductivity and that predicted from self-diffusion coefficients by the Nernst-Einstein equation for noninteracting ions. It is known from molecular dynamics simulations that even simple models based on charged hard spheres show such a difference due to the (anti)-correlation of ion motions. Formally this is expressed as a difference between the velocity cross-correlation coefficient of the oppositely charged ions and the mean of those for the two like-charged ions. This article examines molten salt and ionic liquid transport property data, comparing simple and model associated salts (ZnCl 2 , PbCl 2 , and TlCl) including weakly dissociated molecular liquids (H 2 O, HCOOH, H 2 SO 4 ). Analysis employing Laity resistance coefficients (r ij ) shows that the common ion-association rationalization is flawed, consistent with recent direct measurements of the degree of ionicity in ionic liquid chlorides and with theoretical studies. However, the protic ionic liquids [PyrOMe][BF 4 ] and [DBUH][CH 3 SO 3 ] have larger than usual NE deviation parameters (>0.5), and large negative like-ion r ii , analogous to those of ZnCl 2 . Structural, spectroscopic, and theoretical studies are suggested to determine whether these are indeed genuine examples of association.
Impact of isotopic disorders on thermal transport properties of nanotubes and nanowires
International Nuclear Information System (INIS)
Sun, Tao; Kang, Wei; Wang, Jianxiang
2015-01-01
We present a one-dimensional lattice model to describe thermal transport in isotopically doped nanotubes and nanowires. The thermal conductivities thus predicted, as a function of isotopic concentration, agree well with recent experiments and other simulations. Our results display that for any given concentration of isotopic atoms in a lattice without sharp atomic interfaces, the maximum thermal conductivity is attained when isotopic atoms are placed regularly with an equal space, whereas the minimum is achieved when they are randomly inserted with a uniform distribution. Non-uniformity of disorder can further tune the thermal conductivity between the two values. Moreover, the dependence of the thermal conductivity on the nanoscale feature size becomes weak at low temperature when disorder exists. In addition, when self-consistent thermal reservoirs are included to describe diffusive nanomaterials, the thermal conductivities predicted by our model are in line with the results of macroscopic theories with an interfacial effect. Our results suggest that the disorder provides an additional freedom to tune the thermal properties of nanomaterials in many technological applications including nanoelectronics, solid-state lighting, energy conservation, and conversion
Structural, magnetic and magneto-transport properties of thermally evaporated Fe/Cu multilayers
Energy Technology Data Exchange (ETDEWEB)
Bouziane, K.; Al-Busaidi, M.; Gismelseed, A.; Al-Rawas, A. [Physics Department, College of Science, Sultan Qabos University, P. O. Box 36, Postal Code 123, Al-Khodh, Muscat (Oman)
2004-05-01
Structural, magnetic and magneto-transport properties of thermally evaporated Fe/Cu multilayers (MLs) have been investigated. Although multilayered structure has been successfully obtained, a substantial interfacial roughness ranging from 0.6 nm to 1.2 nm has been determined. All Fe/Cu MLs were polycrystalline with an average grain size of about 10 nm. Fe was bcc and textured (110) whereas Cu was fcc(111). Transmission electron microscopy analysis showed that the fcc Cu layer was rather textured (110) and (100) at least in the first stage of growth of the Fe/Cu MLs. Conversion electron Moessbauer (CEMS) measurements indicated the existence of three phases. Two of them were magnetic with a dominant bcc Fe phase, followed by fcc Fe phase. The third phase was superparamagnetic. The CEMS results were explained in terms of the partial diffusion of Fe into Cu with three different zones. The small magnetoresistance (MR<0.2%) was correlated to Fe clusters located at Fe-Cu interfaces. (Abstract Copyright [2004], Wiley Periodicals, Inc.)
Temperature-dependent ionic conductivity and transport properties ...
Indian Academy of Sciences (India)
Administrator
the ionic transport. The observed high ionic conductivity is driven by local and segmental motions of the polymer chains, which assist the breaking and reforming of the bonds with the cation.13. A systematic study of LiClO4-doped PVA/mCellulose composite to understand the ion transport behaviour in polymers, the physical ...
Energy Technology Data Exchange (ETDEWEB)
Jafarian, Mojtaba [Young Researchers and Elite Club, Science and Research Branch, Islamic Azad University, Tehran (Iran, Islamic Republic of); Rizi, Mohsen Saboktakin, E-mail: M.saboktakin@Pa.iut.ac.ir [Department of Materials Engineering, Isfahan University of Technology, Isfahan 8415683111 (Iran, Islamic Republic of); Department of Industrial Engineering, Lenjan Branch, Islamic Azad University, Isfahan (Iran, Islamic Republic of); Jafarian, Morteza [Young Researchers and Elite Club, Science and Research Branch, Islamic Azad University, Tehran (Iran, Islamic Republic of); Honarmand, Mehrdad [Department of Mechanical Engineering, Tiran Branch, Islamic Azad University, Isfahan (Iran, Islamic Republic of); Javadinejad, Hamid Reza; Ghaheri, Ali [Department of Materials Engineering, Isfahan University of Technology, Isfahan 8415683111 (Iran, Islamic Republic of); Department of Industrial Engineering, Lenjan Branch, Islamic Azad University, Isfahan (Iran, Islamic Republic of); Bahramipour, Mohammad Taghi [Materials Engineering Department, Hakim Sabzevari University, Sabzevar, 397 (Iran, Islamic Republic of); Ebrahimian, Marzieh [Department of Materials Engineering, Isfahan University of Technology, Isfahan 8415683111 (Iran, Islamic Republic of); Department of Industrial Engineering, Lenjan Branch, Islamic Azad University, Isfahan (Iran, Islamic Republic of)
2016-06-01
The objective of this study is to investigate the effect of the types thermal tempering of aluminum alloy on microstructure and mechanical properties of AZ31-O Mg and Al 6061-T6 diffusion bonding. Using Optical Microscope (OM) and Scanning Electron Microscopes (SEM) equipped with EDS analysis and line scan the interfaces of joints were evaluated. The XRD analysis was carried out to characterize phase constitution near the interface zone. The mechanical properties of joints were measured using Vickers micro-hardness and shear strength. According to the results in bonding of AZ31-Mg/Al-6061-O, in less plastic deformation in magnesium alloy, diffusion rate of most magnesium atoms occurred to aluminum alloy and formation of diffusion zone with minimum micro-hardness (140 HV) and maximum shear strength (32 MPa) compared to Al 6061-T6/Mg-AZ31 bonding. Evaluation of fracture surfaces indicates an occurrence of failure from the brittle intermetallic phases. - Highlights: • Diffusion bonding AZ31 to Al-6061withoutany interlayer was successful. • Thermal tempered aluminum alloy plays a vital role in the mechanical properties of joint. • Less thickness of reaction layers and micro-hardness in bonding annealed Al- 6061 layers to AZ31 was achieved. • Fracture surfaces indicated that the onset of fracture from intermetallic compounds resulted in fracture of the cleavage.
Transport properties and microstructure changes of talc characterized by emanation
Czech Academy of Sciences Publication Activity Database
Pérez-Maqueda, L. A.; Balek, Vladimír; Poyato, J.; Šubrt, Jan; Beneš, M.; Ramírez-Valle, V.; Buntseva, I.M.; Beckman, I. N.; Pérez-Rodríguez, J. L.
2008-01-01
Roč. 92, č. 1 (2008), s. 253-258 ISSN 1388-6150 R&D Projects: GA MŠk LC523 Grant - others:MST(ES) MAT 2005-04838 Institutional research plan: CEZ:AV0Z40320502 Keywords : DTA emanation thermal analysis * microstructure changes * radon diffusion Subject RIV: CA - Inorganic Chemistry Impact factor: 1.630, year: 2008
Strategy for Predicting Effective Transport Properties of Complex Porous Structures
Czech Academy of Sciences Publication Activity Database
Salejová, G.; Grof, Z.; Šolcová, Olga; Schneider, Petr; Kosek, J.
2011-01-01
Roč. 35, č. 2 (2011), s. 200-211 ISSN 0098-1354 Institutional research plan: CEZ:AV0Z40720504 Keywords : porous media * pore space reconstruction * effective diffusivity Subject RIV: CI - Industrial Chemistry, Chemical Engineering Impact factor: 2.320, year: 2011
Structural Properties of the Brazilian Air Transportation Network
Directory of Open Access Journals (Sweden)
GUILHERME S. COUTO
2015-09-01
Full Text Available The air transportation network in a country has a great impact on the local, national and global economy. In this paper, we analyze the air transportation network in Brazil with complex network features to better understand its characteristics. In our analysis, we built networks composed either by national or by international flights. We also consider the network when both types of flights are put together. Interesting conclusions emerge from our analysis. For instance, Viracopos Airport (Campinas City is the most central and connected airport on the national flights network. Any operational problem in this airport separates the Brazilian national network into six distinct subnetworks. Moreover, the Brazilian air transportation network exhibits small world characteristics and national connections network follows a power law distribution. Therefore, our analysis sheds light on the current Brazilian air transportation infrastructure, bringing a novel understanding that may help face the recent fast growth in the usage of the Brazilian transport network.