Damage coefficients in low resistivity silicon. [solar cells

NASA Technical Reports Server (NTRS)

Srour, J. R.; Othmer, S.; Chiu, K. Y.; Curtis, O. L., Jr.

1975-01-01

Electron and proton damage coefficients are determined for low resistivity silicon based on minority-carrier lifetime measurements on bulk material and diffusion length measurements on solar cells. Irradiations were performed on bulk samples and cells fabricated from four types of boron-doped 0.1 ohm-cm silicon ingots, including the four possible combinations of high and low oxygen content and high and low dislocation density. Measurements were also made on higher resistivity boron-doped bulk samples and solar cells. Major observations and conclusions from the investigation are discussed.

GaSb and Ga1-xInxSb Thermophotovoltaic Cells using Diffused Junction Technology in Bulk Substrates

NASA Astrophysics Data System (ADS)

Dutta, P. S.; Borrego, J. M.; Ehsani, H.; Rajagopalan, G.; Bhat, I. B.; Gutmann, R. J.; Nichols, G.; Baldasaro, P. F.

2003-01-01

This paper presents results of experimental and theoretical research on antimonide- based thermophotovoltaic (TPV) materials and cells. The topics discussed include: growth of large diameter ternary GaInSb bulk crystals, substrate preparation, diffused junction processes, cell fabrication and characterization, and, cell modeling. Ternary GaInSb boules up to 2 inches in diameter have been grown using the vertical Bridgman technique with a novel self solute feeding technique. A single step diffusion process followed by precise etching of the diffused layer has been developed to obtain a diffusion profile appropriate for high efficiency, p-n junction GaSb and GaInSb thermophotovoltaic cells. The optimum junction depth to obtain the highest quantum efficiency and open circuit voltage has been identified based on diffusion lengths (or minority carrier lifetimes), carrier mobility and experimental diffused impurity profiles. Theoretical assessment of the performance of ternary (GaInSb) and binary (GaSb) cells fabricated by Zn diffusion in bulk substrates has been performed using PC-1D one-dimensional computer simulations. Several factors affecting the cell performances such as the effects of emitter doping profile, emitter thickness and recombination mechanisms (Auger, radiative and Shockley-Read-Hall), the advantages of surface passivation and the impact of dark current due to the metallic grid will be discussed. The conditions needed for diffused junction cells on ternary and binary substrates to achieve similar performance to the epitaxially grown lattice- matched quaternary cells are identified.

Stress studies in edge-defined film-fed growth of silicon ribbons

NASA Technical Reports Server (NTRS)

Kalejs, J.

1985-01-01

Stress and efficiency studies on sheet silicon are reported. It was found that the bulk diffusion length of stressed float zone and Czochralski silicon is limited by point defect recombination to about 20 micrometers in dislocation free regions after high temperature heat treatment and stress application. If in-diffusion by iron occurs, dislocations, carbon and oxygen, do not produce significant gettering with annealing. Further work ideas are suggested.

Surface effects on exciton diffusion in non polar ZnO/ZnMgO heterostructures

NASA Astrophysics Data System (ADS)

Sakr, G.; Sartel, C.; Sallet, V.; Lusson, A.; Patriarche, G.; Galtier, P.; Barjon, J.

2017-12-01

The diffusion of excitons injected in ZnO/Zn0.92Mg0.08O quantum well heterostructures grown by metal-organic-vapor-phase-epitaxy on non-polar ZnO substrates is investigated at room temperature. Cathodoluminescence linescans in a field-emission-gun scanning-electron-microscope are performed across cleaved cross-sections. A 55 nm diffusion length is assessed for excitons in bulk ZnMgO. When prepared as small angle bevels using focused ion beam (FIB), the effective diffusion length of excitons is shown to decrease down to 8 nm in the thinner part of the slab. This effect is attributed to non-radiative surface recombinations, with a 7  ×  104 cm s-1 recombination velocity estimated at the FIB-machined ZnMgO surface. The strong reduction of the diffusion extent in such thin lamellae usually used for transmission electron microscopy could be use improve the spatial resolution of cathodoluminescence images, often limited by diffusion processes.

An improved procedure for determining grain boundary diffusion coefficients from averaged concentration profiles

NASA Astrophysics Data System (ADS)

Gryaznov, D.; Fleig, J.; Maier, J.

2008-03-01

Whipple's solution of the problem of grain boundary diffusion and Le Claire's relation, which is often used to determine grain boundary diffusion coefficients, are examined for a broad range of ratios of grain boundary to bulk diffusivities Δ and diffusion times t. Different reasons leading to errors in determining the grain boundary diffusivity (DGB) when using Le Claire's relation are discussed. It is shown that nonlinearities of the diffusion profiles in lnCav-y6/5 plots and deviations from "Le Claire's constant" (-0.78) are the major error sources (Cav=averaged concentration, y =coordinate in diffusion direction). An improved relation (replacing Le Claire's constant) is suggested for analyzing diffusion profiles particularly suited for small diffusion lengths (short times) as often required in diffusion experiments on nanocrystalline materials.

Controlling the scattering properties of thin, particle-doped coatings

NASA Astrophysics Data System (ADS)

Rogers, William; Corbett, Madeleine; Manoharan, Vinothan

2013-03-01

Coatings and thin films of small particles suspended in a matrix possess optical properties that are important in several industries from cosmetics and paints to polymer composites. Many of the most interesting applications require coatings that produce several bulk effects simultaneously, but it is often difficult to rationally formulate materials with these desired optical properties. Here, we focus on the specific challenge of designing a thin colloidal film that maximizes both diffuse and total hemispherical transmission. We demonstrate that these bulk optical properties follow a simple scaling with two microscopic length scales: the scattering and transport mean free paths. Using these length scales and Mie scattering calculations, we generate basic design rules that relate scattering at the single particle level to the film's bulk optical properties. These ideas will be useful in the rational design of future optically active coatings.

Characterizing acid diffusion lengths in chemically amplified resists from measurements of deprotection kinetics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Patil, Abhijit A.; Pandey, Yogendra Narayan; Doxastakis, Manolis

2014-10-01

The acid-catalyzed deprotection of glassy poly(4-hydroxystyrene-co-tertbutyl acrylate) films was studied with infrared absorbance spectroscopy and stochastic simulations. Experimental data were interpreted with a simple description of subdiffusive acid transport coupled to second-order acid loss. This model predicts key attributes of observed deprotection rates, such as fast reaction at short times, slow reaction at long times, and a nonlinear dependence on acid loading. Fickian diffusion is approached by increasing the post-exposure bake temperature or adding plasticizing agents to the polymer resin. These findings demonstrate that acid mobility and overall deprotection kinetics are coupled to glassy matrix dynamics. To complement the analysismore » of bulk kinetics, acid diffusion lengths were calculated from the anomalous transport model and compared with nanopattern line widths. The consistent scaling between experiments and simulations suggests that the anomalous diffusion model could be further developed into a predictive lithography tool.« less

Comparison of GEOS-5 AGCM planetary boundary layer depths computed with various definitions

NASA Astrophysics Data System (ADS)

McGrath-Spangler, E. L.; Molod, A.

2014-07-01

Accurate models of planetary boundary layer (PBL) processes are important for forecasting weather and climate. The present study compares seven methods of calculating PBL depth in the GEOS-5 atmospheric general circulation model (AGCM) over land. These methods depend on the eddy diffusion coefficients, bulk and local Richardson numbers, and the turbulent kinetic energy. The computed PBL depths are aggregated to the Köppen-Geiger climate classes, and some limited comparisons are made using radiosonde profiles. Most methods produce similar midday PBL depths, although in the warm, moist climate classes the bulk Richardson number method gives midday results that are lower than those given by the eddy diffusion coefficient methods. Additional analysis revealed that methods sensitive to turbulence driven by radiative cooling produce greater PBL depths, this effect being most significant during the evening transition. Nocturnal PBLs based on Richardson number methods are generally shallower than eddy diffusion coefficient based estimates. The bulk Richardson number estimate is recommended as the PBL height to inform the choice of the turbulent length scale, based on the similarity to other methods during the day, and the improved nighttime behavior.

Comparison of GEOS-5 AGCM Planetary Boundary Layer Depths Computed with Various Definitions

NASA Technical Reports Server (NTRS)

Mcgrath-Spangler, E. L.; Molod, A.

2014-01-01

Accurate models of planetary boundary layer (PBL) processes are important for forecasting weather and climate. The present study compares seven methods of calculating PBL depth in the GEOS-5 atmospheric general circulation model (AGCM) over land. These methods depend on the eddy diffusion coefficients, bulk and local Richardson numbers, and the turbulent kinetic energy. The computed PBL depths are aggregated to the Koppen climate classes, and some limited comparisons are made using radiosonde profiles. Most methods produce similar midday PBL depths, although in the warm, moist climate classes, the bulk Richardson number method gives midday results that are lower than those given by the eddy diffusion coefficient methods. Additional analysis revealed that methods sensitive to turbulence driven by radiative cooling produce greater PBL depths, this effect being most significant during the evening transition. Nocturnal PBLs based on Richardson number are generally shallower than eddy diffusion coefficient based estimates. The bulk Richardson number estimate is recommended as the PBL height to inform the choice of the turbulent length scale, based on the similarity to other methods during the day, and the improved nighttime behavior.

Comparison of GEOS-5 AGCM planetary boundary layer depths computed with various definitions

NASA Astrophysics Data System (ADS)

McGrath-Spangler, E. L.; Molod, A.

2014-03-01

Accurate models of planetary boundary layer (PBL) processes are important for forecasting weather and climate. The present study compares seven methods of calculating PBL depth in the GEOS-5 atmospheric general circulation model (AGCM) over land. These methods depend on the eddy diffusion coefficients, bulk and local Richardson numbers, and the turbulent kinetic energy. The computed PBL depths are aggregated to the Köppen climate classes, and some limited comparisons are made using radiosonde profiles. Most methods produce similar midday PBL depths, although in the warm, moist climate classes, the bulk Richardson number method gives midday results that are lower than those given by the eddy diffusion coefficient methods. Additional analysis revealed that methods sensitive to turbulence driven by radiative cooling produce greater PBL depths, this effect being most significant during the evening transition. Nocturnal PBLs based on Richardson number are generally shallower than eddy diffusion coefficient based estimates. The bulk Richardson number estimate is recommended as the PBL height to inform the choice of the turbulent length scale, based on the similarity to other methods during the day, and the improved nighttime behavior.

Heat treatment of bulk gallium arsenide using a phosphosilicate glass cap

NASA Technical Reports Server (NTRS)

Mathur, G.; Wheaton, M. L.; Borrego, J. M.; Ghandhi, S. K.

1985-01-01

n-type bulk GaAs crystals, capped with chemically vapor-deposited phosphosilicate glass, were heat treated at temperatures in the range of 600 to 950 C. Measurements on Schottky diodes and solar cells fabricated on the heat-treated material, after removal of a damaged surface layer, show an increase in free-carrier concentration, in minority-carrier-diffusion length, and in solar-cell short-circuit current. The observed changes are attributed to a removal of lifetime-reducing acceptorlike impurities, defects, or their complexes.

Application of the SEM to the measurement of solar cell parameters

NASA Technical Reports Server (NTRS)

Weizer, V. G.; Andrews, C. W.

1977-01-01

Techniques are described which make use of the SEM to measure the minority carrier diffusion length and the metallurgical junction depth in silicon solar cells. The former technique permits the measurement of the true bulk diffusion length through the application of highly doped field layers to the back surfaces of the cells being investigated. It is shown that the secondary emission contrast observed in the SEM on a reverse-biased diode can depict the location of the metallurgical junction if the diode has been prepared with the proper beveled geometry. The SEM provides the required contrast and the option of high magnification, permitting the measurement of extremely shallow junction depths.

Resolving ultrafast exciton migration in organic solids at the nanoscale

NASA Astrophysics Data System (ADS)

Ginsberg, Naomi

The migration of Frenkel excitons, tightly-bound electron-hole pairs, in photosynthesis and in organic semiconducting films is critical to the efficiency of natural and artificial light harvesting. While these materials exhibit a high degree of structural heterogeneity on the nanoscale, traditional measurements of exciton migration lengths are performed on bulk samples. Since both the characteristic length scales of structural heterogeneity and the reported bulk diffusion lengths are smaller than the optical diffraction limit, we adapt far-field super-resolution fluorescence imaging to uncover the correlations between the structural and energetic landscapes that the excitons explore. By combining the ultrafast super-resolved measurements with exciton hopping simulations we furthermore specify the nature (in addition to the extent) of exciton migration as a function of the intrinsic and ensemble chromophore energy scales that determine a spatio-energetic landscape for migration. In collaboration with: Samuel Penwell, Lucas Ginsberg, University of California, Berkeley and Rodrigo Noriega University of Utah.

Diffusion length measurements in bulk and epitaxially grown 3-5 semiconductors using charge collection microscopy

NASA Technical Reports Server (NTRS)

Leon, R. P.

1987-01-01

Diffusion lengths and surface recombination velocities were measured in GaAs diodes and InP finished solar cells. The basic techniques used was charge collection microscopy also known as electron beam induced current (EBIC). The normalized currents and distances from the pn junction were read directly from the calibrated curves obtained while using the line scan mode in an SEM. These values were then equated to integral and infinite series expressions resulting from the solution of the diffusion equation with both extended generation and point generation functions. This expands previous work by examining both thin and thick samples. The surface recombination velocity was either treated as an unknown in a system of two equations, or measured directly using low e(-) beam accelerating voltages. These techniques give accurate results by accounting for the effects of surface recombination and the finite size of the generation volume.

Diffusion length of positrons and positronium investigated using a positronbeam with longitudinal geometry

NASA Astrophysics Data System (ADS)

van Petegem, S.; Dauwe, C.; van Hoecke, T.; de Baerdemaeker, J.; Segers, D.

2004-09-01

Positronium emission from single crystalline Al2O3 , MgO and vitreous a-SiO2 surfaces was studied as a function of the positron implantation energy E by means of Doppler broadening spectroscopy and Compton-to-peak ratio analysis. When the Ge-detector is in-line with the positron beam, the emission of para-positronium yields a red-shifted fly-away peak with intensity IpPse . An analysis of IpPse versus E for Al2O3 and MgO where no Ps is formed in the bulk (fPs=0) results in positron diffusion lengths L+(Al2O3)=(18±1)nm and L+(MgO)=(14±1)nm , and efficiencies for the emission of Ps by picking up of a surface electron of fpu(Al2O3)=(0.28±0.2) and fpu(MgO)=(0.24±0.2) . For a-SiO2 the bulk Ps fraction is fPs(a-SiO2)=(0.72±0.01) , fpu(a-SiO2)=(0.12±0.01) and the diffusion lengths of positrons, para-positronium and ortho-positronium are L+(SiO2)=(8±2)nm , LpPs(SiO2)=(14.5±2)nm and LoPs(SiO2)=(11±2)=nm . Depending on the specimen-detector geometry the emission of Ps at low implantation energy may cause either an increase or a decrease of the width of the annihilation line shape at low implantation energies.

Comparison of Three E-Beam Techniques for Electric Field Imaging and Carrier Diffusion Length Measurement on the Same Nanowires.

PubMed

Donatini, F; de Luna Bugallo, Andres; Tchoulfian, Pierre; Chicot, Gauthier; Sartel, Corinne; Sallet, Vincent; Pernot, Julien

2016-05-11

Whereas nanowire (NW)-based devices offer numerous advantages compared to bulk ones, their performances are frequently limited by an incomplete understanding of their properties where surface effect should be carefully considered. Here, we demonstrate the ability to spatially map the electric field and determine the exciton diffusion length in NW by using an electron beam as the single excitation source. This approach is performed on numerous single ZnO NW Schottky diodes whose NW radius vary from 42.5 to 175 nm. The dominant impact of the surface on the NW properties is revealed through the comparison of three different physical quantities recorded on the same NW: electron-beam induced current, cathodoluminescence, and secondary electron signal. Indeed, the space charge region near the Schottky contact exhibits an unusual linear variation with reverse bias whatever the NW radius. On the contrary, the exciton diffusion length is shown to be controlled by the NW radius through surface recombination. This systematic comparison performed on a single ZnO NW demonstrates the power of these complementary techniques in understanding NW properties.

Crystal surface integrity and diffusion measurements on Earth and planetary materials

NASA Astrophysics Data System (ADS)

Watson, E. B.; Cherniak, D. J.; Thomas, J. B.; Hanchar, J. M.; Wirth, R.

2016-09-01

Characterization of diffusion behavior in minerals is key to providing quantitative constraints on the ages and thermal histories of Earth and planetary materials. Laboratory experiments are a vital source of the needed diffusion measurements, but these can pose challenges because the length scales of diffusion achievable in a laboratory time are commonly less than 1 μm. An effective strategy for dealing with this challenge is to conduct experiments involving inward diffusion of the element of interest from a surface source, followed by quantification of the resulting diffusive-uptake profile using a high-resolution depth-profiling technique such as Rutherford backscattering spectroscopy (RBS), nuclear reaction analysis (NRA), or ion microprobe (SIMS). The value of data from such experiments is crucially dependent on the assumption that diffusion in the near-surface of the sample is representative of diffusion in the bulk material. Historical arguments suggest that the very process of preparing a polished surface for diffusion studies introduces defects-in the form of dislocations and cracks-in the outermost micrometer of the sample that make this region fundamentally different from the bulk crystal in terms of its diffusion properties. Extensive indirect evidence suggests that, in fact, the near-surface region of carefully prepared samples is no different from the bulk crystal in terms of its diffusion properties. A direct confirmation of this conclusion is nevertheless clearly important. Here we use transmission electron microscopy to confirm that the near-surface regions of olivine, quartz and feldspar crystals prepared using careful polishing protocols contain no features that could plausibly affect diffusion. This finding does not preclude damage to the mineral structure from other techniques used in diffusion studies (e.g., ion implantation), but even in this case the role of possible structural damage can be objectively assessed and controlled. While all evidence points to the reliability of diffusivities obtained from in-diffusion experiments, we do not recommend experiments of this type using a powder source as a means of obtaining diffusant solubility or partitioning information for the mineral of interest.

Effect of Annealing on Exciton Diffusion in a High Performance Small Molecule Organic Photovoltaic Material.

PubMed

Long, Yun; Hedley, Gordon J; Ruseckas, Arvydas; Chowdhury, Mithun; Roland, Thomas; Serrano, Luis A; Cooke, Graeme; Samuel, Ifor D W

2017-05-03

Singlet exciton diffusion was studied in the efficient organic photovoltaic electron donor material DTS(FBTTh 2 ) 2 . Three complementary time-resolved fluorescence measurements were performed: quenching in planar heterojunctions with an electron acceptor, exciton-exciton annihilation, and fluorescence depolarization. The average exciton diffusivity increases upon annealing from 1.6 × 10 -3 to 3.6 × 10 -3 cm 2 s -1 , resulting in an enhancement of the mean two-dimensional exciton diffusion length (L D = (4Dτ) 1/2 ) from 15 to 27 nm. About 30% of the excitons get trapped very quickly in as-cast films. The high exciton diffusion coefficient of the material leads to it being able to harvest excitons efficiently from large donor domains in bulk heterojunctions.

Effect of Annealing on Exciton Diffusion in a High Performance Small Molecule Organic Photovoltaic Material

PubMed Central

2017-01-01

Singlet exciton diffusion was studied in the efficient organic photovoltaic electron donor material DTS(FBTTh2)2. Three complementary time-resolved fluorescence measurements were performed: quenching in planar heterojunctions with an electron acceptor, exciton–exciton annihilation, and fluorescence depolarization. The average exciton diffusivity increases upon annealing from 1.6 × 10–3 to 3.6 × 10–3 cm2 s–1, resulting in an enhancement of the mean two-dimensional exciton diffusion length (LD = (4Dτ)1/2) from 15 to 27 nm. About 30% of the excitons get trapped very quickly in as-cast films. The high exciton diffusion coefficient of the material leads to it being able to harvest excitons efficiently from large donor domains in bulk heterojunctions. PMID:28358189

Polymer diffusion in the interphase between surface and solution.

PubMed

Weger, Lukas; Weidmann, Monika; Ali, Wael; Hildebrandt, Marcus; Gutmann, Jochen Stefan; Hoffmann-Jacobsen, Kerstin

2018-05-22

Total internal reflection fluorescence correlation spectroscopy (TIR-FCS) is applied to study the self-diffusion of polyethylene glycol solutions in the presence of weakly attractive interfaces. Glass coverslips modified with aminopropyl- and propyl-terminated silanes are used to study the influence of solid surfaces on polymer diffusion. A model of three phases of polymer diffusion allows to describe the experimental fluorescence autocorrelation functions. Besides the two-dimensional diffusion of adsorbed polymer on the substrate and three-dimensional free diffusion in bulk solution, a third diffusion time scale is observed with intermediate diffusion times. This retarded three-dimensional diffusion in solution is assigned to long range effects of solid surfaces on diffusional dynamics of polymers. The respective diffusion constants show Rouse scaling (D~N -1 ) indicating a screening of hydrodynamic interactions by the presence of the surface. Hence, the presented TIR-FCS method proves to be a valuable tool to investigate the effect of surfaces on polymer diffusion beyond the first adsorbed polymer layer on the 100 nm length scale.

A novel approach to interpretation of the time-dependent self-diffusion coefficient as a probe of porous media geometry.

PubMed

Loskutov, V V; Sevriugin, V A

2013-05-01

This article presents a new approximation describing fluid diffusion in porous media. Time dependence of the self-diffusion coefficient D(t) in the permeable porous medium is studied based on the assumption that diffusant molecules move randomly. An analytical expression for time dependence of the self-diffusion coefficient was obtained in the following form: D(t)=(D0-D∞)exp(-D0t/λ)+D∞, where D0 is the self-diffusion coefficient of bulk fluid, D∞ is the asymptotic value of the self-diffusion coefficient in the limit of long time values (t→∞), λ is the characteristic parameter of this porous medium with dimensionality of length. Applicability of the solution obtained to the analysis of experimental data is shown. The possibility of passing to short-time and long-time regimes is discussed. Copyright © 2013 Elsevier Inc. All rights reserved.

Using tobacco mosaic virus to probe enhanced surface diffusion of molecular glasses.

PubMed

Zhang, Yue; Potter, Richard; Zhang, William; Fakhraai, Zahra

2016-11-09

Recent studies have shown that diffusion on the surface of organic glasses can be many orders of magnitude faster than bulk diffusion. Developing new probes that can readily measure surface diffusion can help study the effect of parameters such as chemical structure, intermolecular interaction, molecules' shape and size on the enhanced surface diffusion. In this study, we develop a novel probe that significantly simplifies these types of studies. Tobacco mosaic virus (TMV) is used as probe particle to measure surface diffusion coefficient of molecular glass N,N'-bis(3-methylphenyl)-N,N'-diphenylbenzidine (TPD). The evolution of the meniscus formed around TMV is probed as a function of time at various temperatures. TMV has a well-defined, mono-dispersed, cylindrical shape, with a large aspect-ratio (average diameter of 16.6 nm, length of 300 nm). As such, the shape of the meniscus around the center of TMV is semi-two dimensional, which compared to using a nanosphere as probe, increases the driving force for meniscus formation and simplifies the analysis of surface diffusion. We show that under these conditions, after a short transient time the shape of the meniscus is self-similar, allowing accurate determination of the surface diffusion coefficient. Measurements at various temperatures are then performed to investigate the temperature dependence of the surface diffusion coefficient. It is found that surface diffusion is greatly enhanced in TPD and has a lower activation barrier compared to the bulk counterpart. These observations are consistent with previous studies of surface diffusion on molecular glasses, demonstrating the accuracy of this method.

Permeability of acetic acid across gel and liquid-crystalline lipid bilayers conforms to free-surface-area theory.

PubMed Central

Xiang, T X; Anderson, B D

1997-01-01

Solubility-diffusion theory, which treats the lipid bilayer membrane as a bulk lipid solvent into which permeants must partition and diffuse across, fails to account for the effects of lipid bilayer chain order on the permeability coefficient of any given permeant. This study addresses the scaling factor that must be applied to predictions from solubility-diffusion theory to correct for chain ordering. The effects of bilayer chemical composition, temperature, and phase structure on the permeability coefficient (Pm) of acetic acid were investigated in large unilamellar vesicles by a combined method of NMR line broadening and dynamic light scattering. Permeability values were obtained in distearoylphosphatidylcholine, dipalmitoylphosphatidylcholine, dimyristoylphosphatidylcholine, and dilauroylphosphatidylcholine bilayers, and their mixtures with cholesterol, at various temperatures both above and below the gel-->liquid-crystalline phase transition temperatures (Tm). A new scaling factor, the permeability decrement f, is introduced to account for the decrease in permeability coefficient from that predicted by solubility-diffusion theory owing to chain ordering in lipid bilayers. Values of f were obtained by division of the observed Pm by the permeability coefficient predicted from a bulk solubility-diffusion model. In liquid-crystalline phases, a strong correlation (r = 0.94) between f and the normalized surface density sigma was obtained: in f = 5.3 - 10.6 sigma. Activation energies (Ea) for the permeability of acetic acid decreased with decreasing phospholipid chain length and correlated with the sensitivity of chain ordering to temperature, [symbol: see text] sigma/[symbol: see text](1/T), as chain length was varied. Pm values decreased abruptly at temperatures below the main phase transition temperatures in pure dipalmitoylphosphatidylcholine and dimyristoylphosphatidylcholine bilayers (30-60-fold) and below the pretransition in dipalmitoylphosphatidylcholine bilayers (8-fold), and the linear relationship between in f and sigma established for liquid-crystalline bilayers was no longer followed. However, in both gel and liquid-crystalline phases in f was found to exhibit an inverse correlation with free surface area (in f = -0.31 - 29.1/af, where af is the average free area (in square angstroms) per lipid molecule). Thus, the lipid bilayer permeability of acetic acid can be predicted from the relevant chain-packing properties in the bilayer (free surface area), regardless of whether chain ordering is varied by changes in temperature, lipid chain length, cholesterol concentration, or bilayer phase structure, provided that temperature effects on permeant dehydration and diffusion and the chain-length effects on bilayer barrier thickness are properly taken into account. PMID:8994607

Design optimization of GaAs betavoltaic batteries

NASA Astrophysics Data System (ADS)

Chen, Haiyanag; Jiang, Lan; Chen, Xuyuan

2011-06-01

GaAs junctions are designed and fabricated for betavoltaic batteries. The design is optimized according to the characteristics of GaAs interface states and the diffusion length in the depletion region of GaAs carriers. Under an illumination of 10 mCi cm-2 63Ni, the open circuit voltage of the optimized batteries is about ~0.3 V. It is found that the GaAs interface states induce depletion layers on P-type GaAs surfaces. The depletion layer along the P+PN+ junction edge isolates the perimeter surface from the bulk junction, which tends to significantly reduce the battery dark current and leads to a high open circuit voltage. The short circuit current density of the optimized junction is about 28 nA cm-2, which indicates a carrier diffusion length of less than 1 µm. The overall results show that multi-layer P+PN+ junctions are the preferred structures for GaAs betavoltaic battery design.

Proton irradiation effects on minority carrier diffusion length and defect introduction in homoepitaxial and heteroepitaxial n-GaN [Proton irradiation effects on minority carrier diffusion length and defect introduction in homoepitaxial n-GaN

DOE Office of Scientific and Technical Information (OSTI.GOV)

Collins, K. C.; Armstrong, Andrew M.; Allerman, Andrew A.

Here, inherent advantages of wide bandgap materials make GaN-based devices attractive for power electronics and applications in radiation environments. Recent advances in the availability of wafer-scale, bulk GaN substrates have enabled the production of high quality, low defect density GaN devices, but fundamental studies of carrier transport and radiation hardness in such devices are lacking. Here, we report measurements of the hole diffusion length in low threading dislocation density (TDD), homoepitaxial n-GaN, and high TDD heteroepitaxial n-GaN Schottky diodes before and after irradiation with 2.5 MeV protons at fluences of 4–6 × 10 13 protons/cm 2. We also characterize themore » specimens before and after irradiation using electron beam-induced-current (EBIC) imaging, cathodoluminescence, deep level optical spectroscopy (DLOS), steady-state photocapacitance, and lighted capacitance-voltage (LCV) techniques. We observe a substantial reduction in the hole diffusion length following irradiation (50%–55%) and the introduction of electrically active defects which could be attributed to gallium vacancies and associated complexes (V Ga-related), carbon impurities (C-related), and gallium interstitials (Ga i). EBIC imaging suggests long-range migration and clustering of radiation-induced point defects over distances of ~500 nm, which suggests mobile Ga i. Following irradiation, DLOS and LCV reveal the introduction of a prominent optical energy level at 1.9 eV below the conduction band edge, consistent with the introduction of Ga i.« less

Proton irradiation effects on minority carrier diffusion length and defect introduction in homoepitaxial and heteroepitaxial n-GaN [Proton irradiation effects on minority carrier diffusion length and defect introduction in homoepitaxial n-GaN

DOE PAGES

Collins, K. C.; Armstrong, Andrew M.; Allerman, Andrew A.; ...

2017-12-21

Here, inherent advantages of wide bandgap materials make GaN-based devices attractive for power electronics and applications in radiation environments. Recent advances in the availability of wafer-scale, bulk GaN substrates have enabled the production of high quality, low defect density GaN devices, but fundamental studies of carrier transport and radiation hardness in such devices are lacking. Here, we report measurements of the hole diffusion length in low threading dislocation density (TDD), homoepitaxial n-GaN, and high TDD heteroepitaxial n-GaN Schottky diodes before and after irradiation with 2.5 MeV protons at fluences of 4–6 × 10 13 protons/cm 2. We also characterize themore » specimens before and after irradiation using electron beam-induced-current (EBIC) imaging, cathodoluminescence, deep level optical spectroscopy (DLOS), steady-state photocapacitance, and lighted capacitance-voltage (LCV) techniques. We observe a substantial reduction in the hole diffusion length following irradiation (50%–55%) and the introduction of electrically active defects which could be attributed to gallium vacancies and associated complexes (V Ga-related), carbon impurities (C-related), and gallium interstitials (Ga i). EBIC imaging suggests long-range migration and clustering of radiation-induced point defects over distances of ~500 nm, which suggests mobile Ga i. Following irradiation, DLOS and LCV reveal the introduction of a prominent optical energy level at 1.9 eV below the conduction band edge, consistent with the introduction of Ga i.« less

Single-shot high aspect ratio bulk nanostructuring of fused silica using chirp-controlled ultrafast laser Bessel beams

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bhuyan, M. K.; Velpula, P. K.; Colombier, J. P.

2014-01-13

We report single-shot, high aspect ratio nanovoid fabrication in bulk fused silica using zeroth order chirp-controlled ultrafast laser Bessel beams. We identify a unique laser pulse length and energy dependence of the physical characteristics of machined structures over which nanovoids of diameter in the range 200–400 nm and aspect ratios exceeding 1000 can be fabricated. A mechanism based on the axial energy deposition of nonlinear ultrashort Bessel beams and subsequent material densification or rarefaction in fused silica is proposed, intricating the non-diffractive nature with the diffusing character of laser-generated free carriers. Fluid flow through nanochannel is also demonstrated.

In Situ Neutron Diffraction of Rare-Earth Phosphate Proton Conductors Sr/Ca-doped LaPO4 at Elevated Temperatures

NASA Astrophysics Data System (ADS)

Al-Wahish, Amal; Al-Binni, Usama; Bridges, C. A.; Huq, A.; Bi, Z.; Paranthaman, M. P.; Tang, S.; Kaiser, H.; Mandrus, D.

Acceptor-doped lanthanum orthophosphates are potential candidate electrolytes for proton ceramic fuel cells. We combined neutron powder diffraction (NPD) at elevated temperatures up to 800° C , X-ray powder diffraction (XRD) and scanning electron microscopy (SEM) to investigate the crystal structure, defect structure, thermal stability and surface topography. NPD shows an average bond length distortion in the hydrated samples. We employed Quasi-Elastic Neutron Scattering (QENS) and electrochemical impedance spectroscopy (EIS) to study the proton dynamics of the rare-earth phosphate proton conductors 4.2% Sr/Ca-doped LaPO4. We determined the bulk diffusion and the self-diffusion coefficients. Our results show that QENS and EIS are probing fundamentally different proton diffusion processes. Supported by the U.S. Department of Energy.

Frequency bandwidth limitation of external pulse electric fields in cylindrical micro-channel electrophoresis with analyte velocity modulation.

PubMed

Wang, Shau-Chun; Chen, Hsiao-Ping; Lee, Chia-Yu; Yeo, Leslie Y

2005-04-15

In capillary electrophoresis, effective optical signal quality improvement is obtained when high frequency (>100 Hz) external pulse fields modulate analyte velocities with synchronous lock-in detection. However, the pulse frequency is constrained under a critical value corresponding to the time required for the bulk viscous flow, which arises due to viscous momentum diffusion from the electro-osmotic slip in the Debye layer, to reach steady-state. By solving the momentum diffusion equation for transient bulk flow in the micro-channel, we show that this set-in time to steady-state and hence, the upper limit for the pulse frequency is dependent on the characteristic diffusion length scale and therefore the channel geometry; for cylindrical capillaries, the set-in time is approximately one half of that for rectangular slot channels. From our estimation of the set-in time and hence the upper frequency modulation limit, we propose that the half width of planar channels does not exceed 100 microm and that the radii of cylindrical channels be limited to 140 microm such that there is a finite working bandwidth range above 100 Hz and below the upper limit in order for flicker noise to be effectively suppressed.

Effect of the computational domain size and shape on the self-diffusion coefficient in a Lennard-Jones liquid.

PubMed

Kikugawa, Gota; Ando, Shotaro; Suzuki, Jo; Naruke, Yoichi; Nakano, Takeo; Ohara, Taku

2015-01-14

In the present study, molecular dynamics (MD) simulations on the monatomic Lennard-Jones liquid in a periodic boundary system were performed in order to elucidate the effect of the computational domain size and shape on the self-diffusion coefficient measured by the system. So far, the system size dependence in cubic computational domains has been intensively investigated and these studies showed that the diffusion coefficient depends linearly on the inverse of the system size, which is theoretically predicted based on the hydrodynamic interaction. We examined the system size effect not only in the cubic cell systems but also in rectangular cell systems which were created by changing one side length of the cubic cell with the system density kept constant. As a result, the diffusion coefficient in the direction perpendicular to the long side of the rectangular cell significantly increases more or less linearly with the side length. On the other hand, the diffusion coefficient in the direction along the long side is almost constant or slightly decreases. Consequently, anisotropy of the diffusion coefficient emerges in a rectangular cell with periodic boundary conditions even in a bulk liquid simulation. This unexpected result is of critical importance because rectangular fluid systems confined in nanospace, which are present in realistic nanoscale technologies, have been widely studied in recent MD simulations. In order to elucidate the underlying mechanism for this serious system shape effect on the diffusion property, the correlation structures of particle velocities were examined.

Thermal diffusivity of electrical insulators at high temperatures: Evidence for diffusion of bulk phonon-polaritons at infrared frequencies augmenting phonon heat conduction

NASA Astrophysics Data System (ADS)

Hofmeister, Anne M.; Dong, Jianjun; Branlund, Joy M.

2014-04-01

We show that laser-flash analysis measurements of the temperature (T) dependence of thermal diffusivity (D) for diverse non-metallic (e.g., silicates) single-crystals is consistently represented by D(T) = FT-G + HT above 298 K, with G ranging from 0.3 to 2, depending on structure, and H being ˜10-4 K-1 for 51 single-crystals, 3 polycrystals, and two glasses unaffected by disorder or reconstructive phase transitions. Materials exhibiting this behavior include complex silicates with variable amounts of cation disorder, perovskite structured materials, and graphite. The high-temperature term HT becomes important by ˜1300 K, above which temperature its contribution to D(T) exceeds that of the FT-G term. The combination of the FT-G and HT terms produces the nearly temperature independent high-temperature region of D previously interpreted as the minimal phonon mean free path being limited by the finite interatomic spacing. Based on the simplicity of the fit and large number of materials it represents, this finding has repercussions for high-temperature models of heat transport. One explanation is that the two terms describing D(T) are associated with two distinct microscopic mechanisms; here, we explore the possibility that the thermal diffusivity of an electrical insulator could include both a contribution of lattice phonons (the FT-G term) and a contribution of diffusive bulk phonon-polaritons (BPP) at infrared (IR) frequencies (the HT term). The proposed BPP diffusion exists over length scales smaller than the laboratory sample sizes, and transfers mixed light and vibrational energy at a speed significantly smaller than the speed of light. Our diffusive IR-BPP hypothesis is consistent with other experimental observations such as polarization behavior, dependence of D on the number of IR peaks, and H = 0 for Ge and Si, which lack IR fundamentals. A simple quasi-particle thermal diffusion model is presented to begin understanding the contribution from bulk phonon-polaritons to overall heat conduction.

Disorder-induced transition from grain boundary to bulk dominated ionic diffusion in pyrochlores

DOE PAGES

Perriot, Romain; Dholabhai, Pratik P.; Uberuaga, Blas P.

2017-05-04

In this paper, we use molecular dynamics simulations to investigate the role of grain boundaries (GBs) on ionic diffusion in pyrochlores, as a function of the GB type, chemistry of the compound, and level of cation disorder. We observe that the presence of GBs promotes oxygen transport in ordered and low-disordered systems, as the GBs are found to have a higher concentration of mobile carriers with higher mobilities than in the bulk. Thus, in ordered samples, the ionic diffusion is 2D, localized along the grain boundary. When cation disorder is introduced, bulk carriers begin to contribute to the overall diffusion,more » while the GB contribution is only slightly enhanced. In highly disordered samples, the diffusive behavior at the GBs is bulk-like, and the two contributions (bulk vs. GB) can no longer be distinguished. There is thus a transition from 2D/GB dominated oxygen diffusivity to 3D/bulk dominated diffusivity versus disorder in pyrochlores. Finally, these results provide new insights into the possibility of using internal interfaces to enhance ionic conductivity in nanostructured complex oxides.« less

Topological Hall effect in diffusive ferromagnetic thin films with spin-flip scattering

DOE PAGES

Zhang, Steven S. -L.; Heinonen, Olle

2018-04-02

In this paper, we study the topological Hall (TH) effect in a diffusive ferromagnetic metal thin film by solving a Boltzmann transport equation in the presence of spin-flip scattering. A generalized spin-diffusion equation is derived which contains an additional source term associated with the gradient of the emergent magnetic field that arises from skyrmions. Because of the source term, spin accumulation may build up in the vicinity of the skyrmions. This gives rise to a spin-polarized diffusion current that in general suppresses the bulk TH current. Only when the spin-diffusion length is much smaller than the skyrmion size does themore » TH resistivity approach the value derived by Bruno et al. [Phys. Rev. Lett. 93, 096806 (2004)]. Finally, we derive a general expression of the TH resistivity that applies to thin-film geometries with spin-flip scattering, and show that the corrections to the TH resistivity become large when the size of room temperature skyrmions is further reduced to tens of nanometers.« less

Topological Hall effect in diffusive ferromagnetic thin films with spin-flip scattering

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Steven S. -L.; Heinonen, Olle

In this paper, we study the topological Hall (TH) effect in a diffusive ferromagnetic metal thin film by solving a Boltzmann transport equation in the presence of spin-flip scattering. A generalized spin-diffusion equation is derived which contains an additional source term associated with the gradient of the emergent magnetic field that arises from skyrmions. Because of the source term, spin accumulation may build up in the vicinity of the skyrmions. This gives rise to a spin-polarized diffusion current that in general suppresses the bulk TH current. Only when the spin-diffusion length is much smaller than the skyrmion size does themore » TH resistivity approach the value derived by Bruno et al. [Phys. Rev. Lett. 93, 096806 (2004)]. Finally, we derive a general expression of the TH resistivity that applies to thin-film geometries with spin-flip scattering, and show that the corrections to the TH resistivity become large when the size of room temperature skyrmions is further reduced to tens of nanometers.« less

Topological Hall effect in diffusive ferromagnetic thin films with spin-flip scattering

NASA Astrophysics Data System (ADS)

Zhang, Steven S.-L.; Heinonen, Olle

2018-04-01

We study the topological Hall (TH) effect in a diffusive ferromagnetic metal thin film by solving a Boltzmann transport equation in the presence of spin-flip scattering. A generalized spin-diffusion equation is derived which contains an additional source term associated with the gradient of the emergent magnetic field that arises from skyrmions. Because of the source term, spin accumulation may build up in the vicinity of the skyrmions. This gives rise to a spin-polarized diffusion current that in general suppresses the bulk TH current. Only when the spin-diffusion length is much smaller than the skyrmion size does the TH resistivity approach the value derived by Bruno et al. [Phys. Rev. Lett. 93, 096806 (2004), 10.1103/PhysRevLett.93.096806]. We derive a general expression of the TH resistivity that applies to thin-film geometries with spin-flip scattering, and show that the corrections to the TH resistivity become large when the size of room temperature skyrmions is further reduced to tens of nanometers.

Method of fabricating an optoelectronic device having a bulk heterojunction

DOEpatents

Shtein, Max [Ann Arbor, MI; Yang, Fan [Princeton, NJ; Forrest, Stephen R [Princeton, NJ

2008-10-14

A method of fabricating an optoelectronic device comprises: depositing a first layer having protrusions over a first electrode, in which the first layer comprises a first organic small molecule material; depositing a second layer on the first layer such that the second layer is in physical contact with the first layer; in which the smallest lateral dimension of the protrusions are between 1 to 5 times the exciton diffusion length of the first organic small molecule material; and depositing a second electrode over the second layer to form the optoelectronic device. A method of fabricating an organic optoelectronic device having a bulk heterojunction is also provided and comprises: depositing a first layer with protrusions over an electrode by organic vapor phase deposition; depositing a second layer on the first layer where the interface of the first and second layers forms a bulk heterojunction; and depositing another electrode over the second layer.

Vertical phase separation in bulk heterojunction solar cells formed by in situ polymerization of fulleride

PubMed Central

Zhang, Lipei; Xing, Xing; Zheng, Lingling; Chen, Zhijian; Xiao, Lixin; Qu, Bo; Gong, Qihuang

2014-01-01

Vertical phase separation of the donor and the acceptor in organic bulk heterojunction solar cells is crucial to improve the exciton dissociation and charge transport efficiencies. This is because whilst the exciton diffusion length is limited, the organic film must be thick enough to absorb sufficient light. However, it is still a challenge to control the phase separation of a binary blend in a bulk heterojunction device architecture. Here we report the realization of vertical phase separation induced by in situ photo-polymerization of the acrylate-based fulleride. The power conversion efficiency of the devices with vertical phase separation increased by 20%. By optimising the device architecture, the power conversion efficiency of the single junction device reached 8.47%. We believe that in situ photo-polymerization of acrylate-based fulleride is a universal and controllable way to realise vertical phase separation in organic blends. PMID:24861168

Fabrication of Fe1.1Se0.5Te0.5 bulk by a high energy ball milling technique

NASA Astrophysics Data System (ADS)

Liu, Jixing; Li, Chengshan; Zhang, Shengnan; Feng, Jianqing; Zhang, Pingxiang; Zhou, Lian

2017-11-01

Fe1.1Se0.5Te0.5 superconducting bulks were successfully synthesized by a high energy ball milling (HEBM) aided sintering technique. Two advantages of this new technique have been revealed compared with traditional solid state sintering method. One is greatly increased the density of sintered bulks. It is because the precursor powders with β-Fe(Se, Te) and δ-Fe(Se, Te) were obtained directly by the HEBM process and without formation of liquid Se (and Te), which could avoid the huge volume expansion. The other is the obvious decrease of sintering temperature and dwell time due to the effective shortened length of diffusion paths. The superconducting critical temperature Tc of 14.2 K in our sample is comparable with those in previous reports, and further optimization of chemical composition is on the way.

External self-gettering of nickel in float zone silicon wafers

NASA Astrophysics Data System (ADS)

Gay, N.; Martinuzzi, S.

1997-05-01

During indiffusion of Ni atoms in silicon crystals at 950 °C from a nickel layer source, Ni-Si alloys can be formed close to the surface. Metal solubility in these alloys is higher than in silicon, which induces a marked segregation gettering of the Ni atoms which have diffused in the bulk of the wafers. Consequently, the regions of the wafers covered with the Ni layer are less contaminated than adjacent regions in which Ni atoms have also penetrated, as shown by the absence of precipitates and the higher diffusion length of minority carriers. The results suggest the existence of external self-gettering of Ni atoms by the nickel source.

Possible influence of the Kuramoto length in a photo-catalytic water splitting reaction revealed by Poisson-Nernst-Planck equations involving ionization in a weak electrolyte

NASA Astrophysics Data System (ADS)

Suzuki, Yohichi; Seki, Kazuhiko

2018-03-01

We studied ion concentration profiles and the charge density gradient caused by electrode reactions in weak electrolytes by using the Poisson-Nernst-Planck equations without assuming charge neutrality. In weak electrolytes, only a small fraction of molecules is ionized in bulk. Ion concentration profiles depend on not only ion transport but also the ionization of molecules. We considered the ionization of molecules and ion association in weak electrolytes and obtained analytical expressions for ion densities, electrostatic potential profiles, and ion currents. We found the case that the total ion density gradient was given by the Kuramoto length which characterized the distance over which an ion diffuses before association. The charge density gradient is characterized by the Debye length for 1:1 weak electrolytes. We discuss the role of these length scales for efficient water splitting reactions using photo-electrocatalytic electrodes.

Analysis of the interaction of an electron beam with a solar cell. III - The effect of spacial variations of the number density of recombination centers on SEM measurements

NASA Technical Reports Server (NTRS)

Von Roos, O.

1979-01-01

By means of an exactly soluble model the short circuit current generated by a scanning electron microscope in a P-N junction has been determined in cases where the trap density is inhomogeneous. The diffusion length for minority carriers becomes then dependent on the spacial coordinates. It is shown that in this case the dependence of the Isc on characteristic parameters as cell thickness, distance of the beam excitation spot from ohmic contacts, etc., becomes very intricate. This fact precludes the determination of the local diffusion length in the usual manner. Although the model is somewhat simplified in order to make it amenable to exact solutions, it is nevertheless realistic enough to lead to the conclusion that SEM measurements of bulk transport parameters in inhomogeneous semiconductor material are impractical since they may lead to serious errors in the interpretation of the data by customary means.

Three-temperature plasma shock solutions with gray radiation diffusion

DOE PAGES

Johnson, Bryan M.; Klein, Richard I.

2016-04-19

Here we discuss the effects of radiation on the structure of shocks in a fully ionized plasma are investigated by solving the steady-state fluid equations for ions, electrons, and radiation. The electrons and ions are assumed to have the same bulk velocity but separate temperatures, and the radiation is modeled with the gray diffusion approximation. Both electron and ion conduction are included, as well as ion viscosity. When the material is optically thin, three-temperature behavior occurs. When the diffusive flux of radiation is important but radiation pressure is not, two-temperature behavior occurs, with the electrons strongly coupled to the radiation.more » Since the radiation heats the electrons on length scales that are much longer than the electron–ion Coulomb coupling length scale, these solutions resemble radiative shock solutions rather than plasma shock solutions that neglect radiation. When radiation pressure is important, all three components are strongly coupled. Results with constant values for the transport and coupling coefficients are compared to a full numerical simulation with a good match between the two, demonstrating that steady shock solutions constitute a straightforward and comprehensive verification test methodology for multi-physics numerical algorithms.« less

Three-temperature plasma shock solutions with gray radiation diffusion

DOE Office of Scientific and Technical Information (OSTI.GOV)

Johnson, Bryan M.; Klein, Richard I.

Here we discuss the effects of radiation on the structure of shocks in a fully ionized plasma are investigated by solving the steady-state fluid equations for ions, electrons, and radiation. The electrons and ions are assumed to have the same bulk velocity but separate temperatures, and the radiation is modeled with the gray diffusion approximation. Both electron and ion conduction are included, as well as ion viscosity. When the material is optically thin, three-temperature behavior occurs. When the diffusive flux of radiation is important but radiation pressure is not, two-temperature behavior occurs, with the electrons strongly coupled to the radiation.more » Since the radiation heats the electrons on length scales that are much longer than the electron–ion Coulomb coupling length scale, these solutions resemble radiative shock solutions rather than plasma shock solutions that neglect radiation. When radiation pressure is important, all three components are strongly coupled. Results with constant values for the transport and coupling coefficients are compared to a full numerical simulation with a good match between the two, demonstrating that steady shock solutions constitute a straightforward and comprehensive verification test methodology for multi-physics numerical algorithms.« less

Molecular dynamics simulation of self-diffusion processes in titanium in bulk material, on grain junctions and on surface.

PubMed

Sushko, Gennady B; Verkhovtsev, Alexey V; Yakubovich, Alexander V; Schramm, Stefan; Solov'yov, Andrey V

2014-08-21

The process of self-diffusion of titanium atoms in a bulk material, on grain junctions and on surface is explored numerically in a broad temperature range by means of classical molecular dynamics simulation. The analysis is carried out for a nanoscale cylindrical sample consisting of three adjacent sectors and various junctions between nanocrystals. The calculated diffusion coefficient varies by several orders of magnitude for different regions of the sample. The calculated values of the bulk diffusion coefficient correspond reasonably well to the experimental data obtained for solid and molten states of titanium. Investigation of diffusion in the nanocrystalline titanium is of a significant importance because of its numerous technological applications. This paper aims to reduce the lack of data on diffusion in titanium and describe the processes occurring in bulk, at different interfaces and on surface of the crystalline titanium.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Perriot, Romain; Dholabhai, Pratik P.; Uberuaga, Blas P.

In this paper, we use molecular dynamics simulations to investigate the role of grain boundaries (GBs) on ionic diffusion in pyrochlores, as a function of the GB type, chemistry of the compound, and level of cation disorder. We observe that the presence of GBs promotes oxygen transport in ordered and low-disordered systems, as the GBs are found to have a higher concentration of mobile carriers with higher mobilities than in the bulk. Thus, in ordered samples, the ionic diffusion is 2D, localized along the grain boundary. When cation disorder is introduced, bulk carriers begin to contribute to the overall diffusion,more » while the GB contribution is only slightly enhanced. In highly disordered samples, the diffusive behavior at the GBs is bulk-like, and the two contributions (bulk vs. GB) can no longer be distinguished. There is thus a transition from 2D/GB dominated oxygen diffusivity to 3D/bulk dominated diffusivity versus disorder in pyrochlores. Finally, these results provide new insights into the possibility of using internal interfaces to enhance ionic conductivity in nanostructured complex oxides.« less

Dynamics of two-dimensional monolayer water confined in hydrophobic and charged environments.

PubMed

Kumar, Pradeep; Han, Sungho

2012-09-21

We perform molecular dynamics simulations to study the effect of charged surfaces on the intermediate and long time dynamics of water in nanoconfinements. Here, we use the transferable interaction potential with five points (TIP5P) model of a water molecule confined in both hydrophobic and charged surfaces. For a single molecular layer of water between the surfaces, we find that the temperature dependence of the lateral diffusion constant of water up to very high temperatures remains Arrhenius with a high activation energy. In case of charged surfaces, however, the dynamics of water in the intermediate time regime is drastically modified presumably due to the transient coupling of dipoles of water molecules with electric field fluctuations induced by charges on the confining surfaces. Specifically, the lateral mean square displacements display a distinct super-diffusive behavior at intermediate time scale, defined as the time scale between ballistic and diffusive regimes. This change in the intermediate time-scale dynamics in the charged confinement leads to the enhancement of long-time dynamics as reflected in increasing diffusion constant. We introduce a simple model for a possible explanation of the super-diffusive behavior and find it to be in good agreement with our simulation results. Furthermore, we find that confinement and the surface polarity enhance the low frequency vibration in confinement compared to bulk water. By introducing a new effective length scale of coupling between translational and orientational motions, we find that the length scale increases with the increasing strength of the surface polarity. Further, we calculate the correlation between the diffusion constant and the excess entropy and find a disordering effect of polar surfaces on the structure of water. Finally, we find that the empirical relation between the diffusion constant and the excess entropy holds for a monolayer of water in nanoconfinement.

Proton irradiation effects on minority carrier diffusion length and defect introduction in homoepitaxial and heteroepitaxial n-GaN

NASA Astrophysics Data System (ADS)

Collins, K. C.; Armstrong, A. M.; Allerman, A. A.; Vizkelethy, G.; Van Deusen, S. B.; Léonard, F.; Talin, A. A.

2017-12-01

Inherent advantages of wide bandgap materials make GaN-based devices attractive for power electronics and applications in radiation environments. Recent advances in the availability of wafer-scale, bulk GaN substrates have enabled the production of high quality, low defect density GaN devices, but fundamental studies of carrier transport and radiation hardness in such devices are lacking. Here, we report measurements of the hole diffusion length in low threading dislocation density (TDD), homoepitaxial n-GaN, and high TDD heteroepitaxial n-GaN Schottky diodes before and after irradiation with 2.5 MeV protons at fluences of 4-6 × 1013 protons/cm2. We also characterize the specimens before and after irradiation using electron beam-induced-current (EBIC) imaging, cathodoluminescence, deep level optical spectroscopy (DLOS), steady-state photocapacitance, and lighted capacitance-voltage (LCV) techniques. We observe a substantial reduction in the hole diffusion length following irradiation (50%-55%) and the introduction of electrically active defects which could be attributed to gallium vacancies and associated complexes (VGa-related), carbon impurities (C-related), and gallium interstitials (Gai). EBIC imaging suggests long-range migration and clustering of radiation-induced point defects over distances of ˜500 nm, which suggests mobile Gai. Following irradiation, DLOS and LCV reveal the introduction of a prominent optical energy level at 1.9 eV below the conduction band edge, consistent with the introduction of Gai.

Restricted exchange microenvironments for cell culture.

PubMed

Hoh, Jan H; Werbin, Jeffrey L; Heinz, William F

2018-03-01

Metabolite diffusion in tissues produces gradients and heterogeneous microenvironments that are not captured in standard 2D cell culture models. Here we describe restricted exchange environment chambers (REECs) in which diffusive gradients are formed and manipulated on length scales approximating those found in vivo. In REECs, cells are grown in 2D in an asymmetric chamber (<50 μL) formed between a coverglass and a glass bottom cell culture dish separated by a thin (~100 μm) gasket. Diffusive metabolite exchange between the chamber and bulk media occurs through one or more openings micromachined into the coverglass. Cell-generated concentration gradients form radially in REECs with a single round opening (~200 μm diameter). At steady state only cells within several hundred micrometers of the opening experience metabolite concentrations that permit survival which is analogous to diffusive exchange near a capillary in tissue. The chamber dimensions, the openings' shape, size, and number, and the cellular density and metabolic activity define the gradient structure. For example, two parallel slots above confluent cells produce the 1D equivalent of a spheroid. Using REECs, we found that fibroblasts align along the axis of diffusion while MDCK cells do not. MDCK cells do, however, exhibit significant morphological variations along the diffusive gradient.

The Role of Triplet Exciton Diffusion in Light-Upconverting Polymer Glasses.

PubMed

Raišys, Steponas; Kazlauskas, Karolis; Juršėnas, Saulius; Simon, Yoan C

2016-06-22

Light upconversion (UC) via triplet-triplet annihilation (TTA) by using noncoherent photoexcitation at subsolar irradiance power densities is extremely attractive, particularly for enhanced solar energy harvesting. Unfortunately, practical TTA-UC application is hampered by low UC efficiency of upconverting polymer glasses, which is commonly attributed to poor exciton diffusion of the triplet excitons across emitter molecules. The present study addresses this issue by systematically evaluating triplet exciton diffusion coefficients and diffusion lengths (LD) in a UC model system based on platinum-octaethylporphyrin-sensitized poly(methyl methacrylate)/diphenylanthracene (emitter) films as a function of emitter concentration (15-40 wt %). For this evaluation time-resolved photoluminescence bulk-quenching technique followed by Stern-Volmer-type quenching analysis of experimental data was employed. The key finding is that although increasing emitter concentration in the disordered PMMA/DPA/PtOEP films improves triplet exciton diffusion, and thus LD, this does not result in enhanced UC quantum yield. Conversely, improved LD accompanied by the accelerated decay of UC intensity on millisecond time scale degrades TTA-UC performance at high emitter loadings (>25 wt %) and suggests that diffusion-enhanced nonradiative decay of triplet excitons is the major limiting factor.

A survey of biofilms on wastewater aeration diffusers suggests bacterial community composition and function vary by substrate type and time.

PubMed

Noble, Peter A; Park, Hee-Deung; Olson, Betty H; Asvapathanagul, Pitiporn; Hunter, M Colby; Garrido-Baserba, Manel; Lee, Sang-Hoon; Rosso, Diego

2016-07-01

Aeration diffusers in wastewater treatment plants generate air bubbles that promote mixing, distribution of dissolved oxygen, and microbial processing of dissolved and suspended matter in bulk solution. Biofouling of diffusers represents a significant problem to wastewater treatment plants because biofilms decrease oxygen transfer efficiency and increase backpressure on the blower. To better understand biofouling, we conducted a pilot study to survey the bacterial community composition and function of biofilms on different diffuser substrates and compare them to those in the bulk solution. DNA was extracted from the surface of ethylene-propylene-diene monomer (EPDM), polyurethane, and silicone diffusers operated for 15 months in a municipal treatment plant and sampled at 3 and 9 months. The bacterial community composition and function of the biofilms and bulk solution were determined by amplifying the 16S rRNA genes and pyrosequencing the amplicons and raw metagenomic DNA. The ordination plots and dendrograms of the 16S rRNA and functional genes showed that while the bacterial community composition and function of the bulk solution was independent of sampling time, the composition and function of the biofilms differed by diffuser type and testing time. For the EPDM and silicone diffusers, the biofilm communities were more similar in composition to the bulk solution at 3 months than 9 months. In contrast, the bacteria on the polyurethane diffusers were more dissimilar to the bulk solution at 3 months than 9 months. Taken together, the survey showed that the community composition and function of bacterial biofilms depend on the diffuser substrate and testing time, which warrants further elucidation.

The Dynamics of Entangled DNA Networks using Single-Molecule Methods

NASA Astrophysics Data System (ADS)

Chapman, Cole David

Single molecule experiments were performed on DNA, a model polymer, and entangled DNA networks to explore diffusion within complex polymeric fluids and their linear and non-linear viscoelasticity. DNA molecules of varying length and topology were prepared using biological methods. An ensemble of individual molecules were then fluorescently labeled and tracked in blends of entangled linear and circular DNA to examine the dependence of diffusion on polymer length, topology, and blend ratio. Diffusion was revealed to possess a non-monotonic dependence on the blend ratio, which we believe to be due to a second-order effect where the threading of circular polymers by their linear counterparts greatly slows the mobility of the system. Similar methods were used to examine the diffusive and conformational behavior of DNA within highly crowded environments, comparable to that experienced within the cell. A previously unseen gamma distributed elongation of the DNA in the presence of crowders, proposed to be due to entropic effects and crowder mobility, was observed. Additionally, linear viscoelastic properties of entangled DNA networks were explored using active microrheology. Plateau moduli values verified for the first time the predicted independence from polymer length. However, a clear bead-size dependence was observed for bead radii less than ~3x the tube radius, a newly discovered limit, above which microrheology results are within the continuum limit and may access the bulk properties of the fluid. Furthermore, the viscoelastic properties of entangled DNA in the non-linear regime, where the driven beads actively deform the network, were also examined. By rapidly driving a bead through the network utilizing optical tweezers, then removing the trap and tracking the bead's subsequent motion we are able to model the system as an over-damped harmonic oscillator and find the elasticity to be dominated by stress-dependent entanglements.

Triplet Tellurophene-Based Acceptors for Organic Solar Cells.

PubMed

Yang, Lei; Gu, Wenxing; Lv, Lei; Chen, Yusheng; Yang, Yufei; Ye, Pan; Wu, Jianfei; Hong, Ling; Peng, Aidong; Huang, Hui

2018-01-22

Triplet materials have been employed to achieve high-performing organic solar cells (OSCs) by extending the exciton lifetime and diffusion distances, while the triplet non-fullerene acceptor materials have never been reported for bulk heterojunction OSCs. Herein, for the first time, three triplet molecular acceptors based on tellurophene with different degrees of ring fusing were designed and synthesized for OSCs. Significantly, these molecules have long exciton lifetime and diffusion lengths, leading to efficient power conversion efficiency (7.52 %), which is the highest value for tellurophene-based OSCs. The influence of the extent of ring fusing on molecular geometry and OSCs performance was investigated to show the power conversion efficiencies (PCEs) continuously increased along with increasing the extent of ring fusing. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Kinetics of oxygen interstitial injection and lattice exchange in rutile TiO{sub 2}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gorai, Prashun; Hollister, Alice G.; Pangan-Okimoto, Kristine

2014-05-12

The existence of a facile surface pathway for generation of O interstitials (O{sub i}) in rutile that can facilitate annihilation of O undesirable vacancies has been demonstrated recently. Through isotopic self-diffusion experiments, the present work determines a value of approximately 1.8 eV for the activation energy of O{sub i} injection from TiO{sub 2} (110). The mean path length for O{sub i} diffusion decreases by nearly an order of magnitude upon adsorption of 0.1 monolayer of sulfur. Sulfur apparently inhibits the surface annihilation rate of Ti interstitials, lowering their bulk concentration and the corresponding catalytic effect they seem to exert upon O{submore » i} exchange with the lattice.« less

Facilitated Diffusion of Transcription Factor Proteins with Anomalous Bulk Diffusion.

PubMed

Liu, Lin; Cherstvy, Andrey G; Metzler, Ralf

2017-02-16

What are the physical laws of the diffusive search of proteins for their specific binding sites on DNA in the presence of the macromolecular crowding in cells? We performed extensive computer simulations to elucidate the protein target search on DNA. The novel feature is the viscoelastic non-Brownian protein bulk diffusion recently observed experimentally. We examine the influence of the protein-DNA binding affinity and the anomalous diffusion exponent on the target search time. In all cases an optimal search time is found. The relative contribution of intermittent three-dimensional bulk diffusion and one-dimensional sliding of proteins along the DNA is quantified. Our results are discussed in the light of recent single molecule tracking experiments, aiming at a better understanding of the influence of anomalous kinetics of proteins on the facilitated diffusion mechanism.

A model for the compositions of non-stoichiometric intermediate phases formed by diffusion reactions, and its application to Nb 3Sn superconductors

DOE PAGES

Xu, X.; Sumption, M. D.

2016-01-12

In this work we explore the compositions of non-stoichiometric intermediate phases formed by diffusion reactions: a mathematical framework is developed and tested against the specific case of Nb 3Sn superconductors. In the first part, the governing equations for the bulk diffusion and interphase interface reactions during the growth of a compound are derived, numerical solutions to which give both the composition profile and growth rate of the compound layer. The analytic solutions are obtained with certain approximations made. In the second part, we explain an effect that the composition characteristics of compounds can be quite different depending on whether itmore » is the bulk diffusion or grain boundary diffusion that dominates in the compounds, and that “frozen” bulk diffusion leads to unique composition characteristics that the bulk composition of a compound layer remains unchanged after its initial formation instead of varying with the diffusion reaction system; here the model is modified for the case of grain boundary diffusion. Lastly, we apply this model to the Nb 3Sn superconductors and propose approaches to control their compositions.« less

Effect of low-energy hydrogen ion implantation on dendritic web silicon solar cells

NASA Technical Reports Server (NTRS)

Rohatgi, A.; Meier, D. L.; Rai-Choudhury, P.; Fonash, S. J.; Singh, R.

1986-01-01

The effect of a low-energy (0.4 keV), short-time (2-min), heavy-dose (10 to the 18th/sq cm) hydrogen ion implant on dendritic web silicon solar cells and material was investigated. Such an implant was observed to improve the cell open-circuit voltage and short-circuit current appreciably for a number of cells. In spite of the low implant energy, measurements of internal quantum efficiency indicate that it is the base of the cell, rather than the emitter, which benefits from the hydrogen implant. This is supported by the observation that the measured minority-carrier diffusion length in the base did not change when the emitter was removed. In some cases, a threefold increase of the base diffusion length was observed after implantation. The effects of the hydrogen implantation were not changed by a thermal stress test at 250 C for 111 h in nitrogen. It is speculated that hydrogen enters the bulk by traveling along dislocations, as proposed recently for edge-defined film-fed growth silicon ribbon.

Determination of bulk diffusion lengths for angle-lapped semiconductor material via the scanning electron microscope: A theoretical analysis

NASA Technical Reports Server (NTRS)

Vonroos, O.

1978-01-01

A standard procedure for the determination of the minority carrier diffusion length by means of a scanning electron microscope (SEM) consists in scanning across an angle-lapped surface of a P-N junction and measuring the resultant short circuit current I sub sc as a function of beam position. A detailed analysis of the I sub sc originating from this configuration is presented. It is found that, for a point source excitation, the I sub sc depends very simply on x, the variable distance between the surface and the junction edge. The expression for the I sub sc of a planar junction device is well known. If d, the constant distance between the plane of the surface of the semiconductor and the junction edge in the expression for the I of a planar junction is merely replaced by x, the variable distance of the corresponding angle-lapped junction, an expression results which is correct to within a small fraction of a percent as long as the angle between the surfaces, 2 theta sub 1, is smaller than 10 deg.

Multiphase chemical kinetics of OH radical uptake by molecular organic markers of biomass burning aerosols: humidity and temperature dependence, surface reaction, and bulk diffusion.

PubMed

Arangio, Andrea M; Slade, Jonathan H; Berkemeier, Thomas; Pöschl, Ulrich; Knopf, Daniel A; Shiraiwa, Manabu

2015-05-14

Multiphase reactions of OH radicals are among the most important pathways of chemical aging of organic aerosols in the atmosphere. Reactive uptake of OH by organic compounds has been observed in a number of studies, but the kinetics of mass transport and chemical reaction are still not fully understood. Here we apply the kinetic multilayer model of gas-particle interactions (KM-GAP) to experimental data from OH exposure studies of levoglucosan and abietic acid, which serve as surrogates and molecular markers of biomass burning aerosol (BBA). The model accounts for gas-phase diffusion within a cylindrical coated-wall flow tube, reversible adsorption of OH, surface-bulk exchange, bulk diffusion, and chemical reactions at the surface and in the bulk of the condensed phase. The nonlinear dependence of OH uptake coefficients on reactant concentrations and time can be reproduced by KM-GAP. We find that the bulk diffusion coefficient of the organic molecules is approximately 10(-16) cm(2) s(-1), reflecting an amorphous semisolid state of the organic substrates. The OH uptake is governed by reaction at or near the surface and can be kinetically limited by surface-bulk exchange or bulk diffusion of the organic reactants. Estimates of the chemical half-life of levoglucosan in 200 nm particles in a biomass burning plume increase from 1 day at high relative humidity to 1 week under dry conditions. In BBA particles transported to the free troposphere, the chemical half-life of levoglucosan can exceed 1 month due to slow bulk diffusion in a glassy matrix at low temperature.

Heterostructures of metamorphic GaInAs photovoltaic converters fabricated by MOCVD on GaAs substrates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mintairov, S. A., E-mail: mintairov@scell.ioffe.ru; Emelyanov, V. M.; Rybalchenko, D. V.

Heterostructures of metamorphic GaInAs photovoltaic converters (PVCs) are on GaAs substrates by the metal-organic chemical vapor deposition (MOCVD) method. It is shown that using a multilayer metamorphic buffer with a step of 2.5% in indium content and layer thicknesses of 120 nm provides the high quality of bulk layers subsequently grown on the buffer up to an indium content of 24%. PVCs with a long-wavelength photosensitivity edge up to 1300 nm and a quantum efficiency of ~80% in the spectral range 1050–1100 nm are fabricated. Analysis of the open-circuit voltage of the PVCs and diffusion lengths of minority carriers inmore » the layers demonstrates that the density of misfit dislocations penetrating into the bulk layers increases at an indium content exceeding 10%.« less

Measurement of the eddy diffusion term in chromatographic columns. I. Application to the first generation of 4.6mm I.D. monolithic columns.

PubMed

Gritti, Fabrice; Guiochon, Georges

2011-08-05

The corrected heights equivalent to a theoretical plate (HETP) of three 4.6mm I.D. monolithic Onyx-C(18) columns (Onyx, Phenomenex, Torrance, CA) of different lengths (2.5, 5, and 10 cm) are reported for retained (toluene, naphthalene) and non-retained (uracil, caffeine) small molecules. The moments of the peak profiles were measured according to the accurate numerical integration method. Correction for the extra-column contributions was systematically applied. The peak parking method was used in order to measure the bulk diffusion coefficients of the sample molecules, their longitudinal diffusion terms, and the eddy diffusion term of the three monolithic columns. The experimental results demonstrate that the maximum efficiency was 60,000 plates/m for retained compounds. The column length has a large impact on the plate height of non-retained species. These observations were unambiguously explained by a large trans-column eddy diffusion term in the van Deemter HETP equation. This large trans-rod eddy diffusion term is due to the combination of a large trans-rod velocity bias (≃3%), a small radial dispersion coefficient in silica monolithic columns, and a poorly designed distribution and collection of the sample streamlets at the inlet and outlet of the monolithic rod. Improving the performance of large I.D. monolithic columns will require (1) a detailed knowledge of the actual flow distribution across and along these monolithic rod and (2) the design of appropriate inlet and outlet distributors designed to minimize the nefarious impact of the radial flow heterogeneity on band broadening. Copyright © 2011 Elsevier B.V. All rights reserved.

Molecular Dynamics Simulations of Grain Boundary and Bulk Diffusion in Metals.

NASA Astrophysics Data System (ADS)

Plimpton, Steven James

Diffusion is a microscopic mass transport mechanism that underlies many important macroscopic phenomena affecting the structural, electrical, and mechanical properties of metals. This thesis presents results from atomistic simulation studies of diffusion both in bulk and in the fast diffusion paths known as grain boundaries. Using the principles of molecular dynamics single boundaries are studied and their structure and dynamic properties characterized. In particular, tilt boundary bicrystal and bulk models of fcc Al and bcc alpha-Fe are simulated. Diffusion coefficients and activation energies for atomic motion are calculated for both models and compared to experimental data. The influence of the interatomic pair potential on the diffusion is studied in detail. A universal relation between the melting temperature that a pair potential induces in a simulated bulk model and the potential energy barrier height for atomic hopping is derived and used to correlate results for a wide variety of pair potentials. Using these techniques grain boundary and bulk diffusion coefficients for any fcc material can be estimated from simple static calculations without the need to perform more time-consuming dynamic simulations. The influences of two other factors on grain boundary diffusion are also studied because of the interest of the microelectronics industry in the diffusion related reliability problem known as electromigration. The first factor, known to affect the self diffusion rate of Al, is the presence of Cu impurity atoms in Al tilt boundaries. The bicrystal model for Al is seeded randomly with Cu atoms and a simple hybrid Morse potential used to model the Al-Cu interaction. While some effect due to the Cu is noted, it is concluded that pair potentials are likely an inadequate approximation for the alloy system. The second factor studied is the effect of the boundary orientation angle on the diffusion rate. Symmetric bcc Fe boundaries are relaxed to find optimal structures and their diffusion coefficients calculated. Good agreement is found with the dislocation pipe model for tilt boundary diffusion.

Modeling of adsorption dynamics at air-liquid interfaces using statistical rate theory (SRT).

PubMed

Biswas, M E; Chatzis, I; Ioannidis, M A; Chen, P

2005-06-01

A large number of natural and technological processes involve mass transfer at interfaces. Interfacial properties, e.g., adsorption, play a key role in such applications as wetting, foaming, coating, and stabilizing of liquid films. The mechanistic understanding of surface adsorption often assumes molecular diffusion in the bulk liquid and subsequent adsorption at the interface. Diffusion is well described by Fick's law, while adsorption kinetics is less understood and is commonly described using Langmuir-type empirical equations. In this study, a general theoretical model for adsorption kinetics/dynamics at the air-liquid interface is developed; in particular, a new kinetic equation based on the statistical rate theory (SRT) is derived. Similar to many reported kinetic equations, the new kinetic equation also involves a number of parameters, but all these parameters are theoretically obtainable. In the present model, the adsorption dynamics is governed by three dimensionless numbers: psi (ratio of adsorption thickness to diffusion length), lambda (ratio of square of the adsorption thickness to the ratio of adsorption to desorption rate constant), and Nk (ratio of the adsorption rate constant to the product of diffusion coefficient and bulk concentration). Numerical simulations for surface adsorption using the proposed model are carried out and verified. The difference in surface adsorption between the general and the diffusion controlled model is estimated and presented graphically as contours of deviation. Three different regions of adsorption dynamics are identified: diffusion controlled (deviation less than 10%), mixed diffusion and transfer controlled (deviation in the range of 10-90%), and transfer controlled (deviation more than 90%). These three different modes predominantly depend on the value of Nk. The corresponding ranges of Nk for the studied values of psi (10(-2)

Exciton transport, charge extraction, and loss mechanisms in organic photovoltaics

NASA Astrophysics Data System (ADS)

Scully, Shawn Ryan

Organic photovoltaics have attracted significant interest over the last decade due to their promise as clean low-cost alternatives to large-scale electric power generation such as coal-fired power, natural gas, and nuclear power. Many believe power conversion efficiency targets of 10-15% must be reached before commercialization is possible. Consequently, understanding the loss mechanisms which currently limit efficiencies to 4-5% is crucial to identify paths to reach higher efficiencies. In this work, we investigate the dominant loss mechanisms in some of the leading organic photovoltaic architectures. In the first class of architectures, which include planar heterojunctions and bulk heterojunctions with large domains, efficiencies are primarily limited by the distance photogenerated excitations (excitons) can be transported (termed the exciton diffusion length) to a heterojunction where the excitons may dissociate. We will discuss how to properly measure the exciton diffusion length focusing on the effects of optical interference and of energy transfer when using fullerenes as quenching layers and show how this explains the variety of diffusion lengths reported for the same material. After understanding that disorder and defects limit exciton diffusion lengths, we suggest some approaches to overcome this. We then extensively investigate the use of long-range resonant energy transfer to increase exciton harvesting. Using simulations and experiments as support, we discuss how energy transfer can be engineered into architectures to increase the distance excitons can be harvested. In an experimental model system, DOW Red/PTPTB, we will show how the distance excitons are harvested can be increased by almost an order of magnitude up to 27 nm from a heterojunction and give design rules and extensions of this concept for future architectures. After understanding exciton harvesting limitations we will look at other losses that are present in planar heterojunctions. One of the primary losses that puts stringent requirements on the charge carrier mobilities in these cells is the recombination losses due to space charge build up at the heterojunction. Because electrons are confined to the acceptor and holes to the donor, net charge density always exists even when mobilities are matched, in contrast to bulk heterojunctions wherein matched mobilities lead to zero net charge. This net charge creates an electric field which opposes the built-in field and limits the current that can be carried away from this heterojunction. Using simulations we show that for relevant current densities charge carrier mobilities must be higher than 10-4 cm2/V.s to avoid significant losses due to space charge formation. In the last part of this work, we will focus on the second class of architectures in which exciton harvesting is efficient. We will present a systematic analysis of one of the leading polymer:fullerene bulk heterojunction cells to show that losses in this architecture are due to charge recombination. Using optical measurements and simulations, exciton harvesting measurements, and device characteristics we will show that the dominant loss is likely due to field-dependent geminate recombination of the electron and hole pair created immediately following exciton dissociation. No losses in this system are seen due to bimolecular recombination or space charge which provides information on charge-carrier mobility targets necessary for the future design of high efficiency organic photovoltaics.

Molecular modeling of polymers 16. Gaseous diffusion in polymers: a quantitative structure-property relationship (QSPR) analysis.

PubMed

Patel, H C; Tokarski, J S; Hopfinger, A J

1997-10-01

The purpose of this study was to identify the key physicochemical molecular properties of polymeric materials responsible for gaseous diffusion in the polymers. Quantitative structure-property relationships, QSPRs were constructed using a genetic algorithm on a training set of 16 polymers for which CO2, N2, O2 diffusion constants were measured. Nine physicochemical properties of each of the polymers were used in the trial basis set for QSPR model construction. The linear cross-correlation matrices were constructed and investigated for colinearity among the members of the training sets. Common water diffusion measures for a limited training set of six polymers was used to construct a "semi-QSPR" model. The bulk modulus of the polymer was overwhelmingly found to be the dominant physicochemical polymer property that governs CO2, N2 and O2 diffusion. Some secondary physicochemical properties controlling diffusion, including conformational entropy, were also identified as correlation descriptors. Very significant QSPR diffusion models were constructed for all three gases. Cohesive energy was identified as the main correlation physicochemical property with aqueous diffusion measures. The dominant role of polymer bulk modulus on gaseous diffusion makes it difficult to develop criteria for selective transport of gases through polymers. Moreover, high bulk moduli are predicted to be necessary for effective gas barrier materials. This property requirement may limit the processing and packaging features of the material. Aqueous diffusion in polymers may occur by a different mechanism than gaseous diffusion since bulk modulus does not correlate with aqueous diffusion, but rather cohesive energy of the polymer.

Carbon diffusion in bulk hcp zirconium: A multi-scale approach

NASA Astrophysics Data System (ADS)

Xu, Y.; Roques, J.; Domain, C.; Simoni, E.

2016-05-01

In the framework of the geological repository of the used fuel claddings of pressurized water reactor, carbon behavior in bulk zirconium is studied by periodic Density Functional Theory calculations. The C interstitial sites were investigated and it was found that there are two possible carbon interstitial sites: a distorted basal tetragonal site and an octahedral site. There are four types of possible atomic jumps between them. After calculating the migration energies, the attempt frequencies and the jump probabilities for each possible migration path, kinetic Monte Carlo (KMC) simulations were performed to simulate carbon diffusion at the macroscopic scale. The results show that carbon diffusion in pure Zr bulk is extremely limited at the storage temperature (50 °C). Since there are defects in Zr bulk, in a second step, the effect of atomic vacancy was studied and it was proved that vacancies cannot increase carbon diffusion.

Superstructures and multijunction cells for high efficiency energy conversion

NASA Technical Reports Server (NTRS)

Wagner, M.; Leburton, J. P.

1985-01-01

Potential applications of superlattices to photovoltaic structures are discussed. A single-bandgap, multijunction cell with selective electrodes for lateral transport of collected carriers is proposed. The concept is based on similar doping superlattice (NIPI) structures. Computer simulations show that by reducing bulk recombination losses, the spectral response of such cells is enhanced, particularly for poor quality materials with short diffusion lengths. Dark current contributions of additional junctions result in a trade-off between short-circuit current and open-circuit voltage as the number of layers is increased. One or two extra junctions appear to be optimal.

An optical conveyor for molecules.

PubMed

Weinert, Franz M; Braun, Dieter

2009-12-01

Trapping single ions under vacuum allows for precise spectroscopy in atomic physics. The confinement of biological molecules in bulk water is hindered by the lack of comparably strong forces. Molecules have been immobilized to surfaces, however often with detrimental effects on their function. Here, we optically trap molecules by creating the microscale analogue of a conveyor belt: a bidirectional flow is combined with a perpendicular thermophoretic molecule drift. Arranged in a toroidal geometry, the conveyor accumulates a hundredfold excess of 5-base DNA within seconds. The concentrations of the trapped DNA scale exponentially with length, reaching trapping potential depths of 14 kT for 50 bases. The mechanism does not require microfluidics, electrodes, or surface modifications. As a result, the trap can be dynamically relocated. The optical conveyor can be used to enhance diffusion-limited surface reactions, redirect cellular signaling, observe individual biomolecules over a prolonged time, or approach single-molecule chemistry in bulk water.

Lithium diffusion at Si-C interfaces in silicon-graphene composites

DOE Office of Scientific and Technical Information (OSTI.GOV)

Odbadrakh, Khorgolkhuu; McNutt, N. W.; Nicholson, D. M.

2014-08-04

Models of intercalated Li and its diffusion in Si-Graphene interfaces are investigated using density functional theory. Results suggest that the presence of interfaces alters the energetics of Li binding and diffusion significantly compared to bare Si or Graphene surfaces. Our results show that cavities along reconstructed Si surface provide diffusion paths for Li. Diffusion barriers calculated along these cavities are significantly lower than penetration barriers to bulk Si. Interaction with Si surface results in graphene defects, creating Li diffusion paths that are confined along the cavities but have still lower barrier than in bulk Si.

Research on gallium arsenide diffused junction solar cells

NASA Technical Reports Server (NTRS)

Borrego, J. M.; Ghandi, S. K.

1984-01-01

The feasibility of using bulk GaAs for the fabrication of diffused junction solar cells was determined. The effects of thermal processing of GaAs was studied, and the quality of starting bulk GaAs for this purpose was assessed. These cells are to be made by open tube diffusion techniques, and are to be tested for photovoltaic response under AMO conditions.

Diffused junction p(+)-n solar cells in bulk GaAs. I Fabrication and cell performance

NASA Technical Reports Server (NTRS)

Bhat, I.; Bhat, K. N.; Mathur, G.; Borrego, J. M.; Ghandhi, S. K.

1984-01-01

This paper describes the fabrication of solar cells made by a simple open tube p(+)-diffusion into bulk n-GaAs. In addition, cell performance is provided as an indicator of the quality of bulk GaAs for this application. Initial results using this technique (12.2 percent efficiency at AM1 for 0.5 sq cm cells) are promising, and indicate directions for materials improvement. It is shown that the introduction of the diffusant (zinc) with point defects significantly affects the material properties and results in an increase in current capability.

Flux-induced Nernst effect in low-dimensional superconductors

NASA Astrophysics Data System (ADS)

Berger, Jorge

2017-02-01

A method is available that enables consistent study of the stochastic behavior of a system that obeys purely diffusive evolution equations. This method has been applied to a superconducting loop with nonuniform temperature, with average temperature close to Tc. It is found that a flux-dependent average potential difference arises along the loop, proportional to the temperature gradient and most pronounced in the direction perpendicular to this gradient. The largest voltages were obtained for fluxes close to 0.3Φ0, average temperatures slightly below the critical temperature, thermal coherence length of the order of the perimeter of the ring, BCS coherence length that is not negligible in comparison to the thermal coherence length, and short inelastic scattering time. This effect is entirely due to thermal fluctuations. It differs essentially from the usual Nernst effect in bulk superconductors, that is induced by magnetic field rather than by magnetic flux. We also study the effect of confinement in a 2D mesoscopic film.

Macromolecular crowding gives rise to microviscosity, anomalous diffusion and accelerated actin polymerization

NASA Astrophysics Data System (ADS)

Rashid, Rafi; Chee, Stella Min Ling; Raghunath, Michael; Wohland, Thorsten

2015-05-01

Macromolecular crowding (MMC) has been used in various in vitro experimental systems to mimic in vivo physiology. This is because the crowded cytoplasm of cells contains many different types of solutes dissolved in an aqueous medium. MMC in the extracellular microenvironment is involved in maintaining stem cells in their undifferentiated state (niche) as well as in aiding their differentiation after they have travelled to new locations outside the niche. MMC at physiologically relevant fractional volume occupancies (FVOs) significantly enhances the adipogenic differentiation of human bone marrow-derived mesenchymal stem cells during chemically induced adipogenesis. The mechanism by which MMC produces this enhancement is not entirely known. In the context of extracellular collagen deposition, we have recently reported the importance of optimizing the FVO while minimizing the bulk viscosity. Two opposing properties will determine the net rate of a biochemical reaction: the negative effect of bulk viscosity and the positive effect of the excluded volume, the latter being expressed by the FVO. In this study we have looked more closely at the effect of viscosity on reaction rates. We have used fluorimetry to measure the rate of actin polymerization and fluorescence correlation spectroscopy (FCS) to measure diffusion of various probes in solutions containing the crowder Ficoll at physiological concentrations. Similar to its effect on collagen, Ficoll enhanced the actin polymerization rate despite increasing the bulk viscosity. Our FCS measurements reveal a relatively minor component of anomalous diffusion. In addition, our measurements do suggest that microviscosity becomes relevant in a crowded environment. We ruled out bulk viscosity as a cause of the rate enhancement by performing the actin polymerization assay in glycerol. These opposite effects of Ficoll and glycerol led us to conclude that microviscosity becomes relevant at the length scale of the reacting molecules within a crowded microenvironment. The excluded volume effect (arising from crowding) increases the effective concentration of actin, which increases the reaction rate, while the microviscosity does not increase sufficiently to lower the reaction rate. This study reveals finer details about the mechanism of MMC.

Macromolecular crowding gives rise to microviscosity, anomalous diffusion and accelerated actin polymerization.

PubMed

Rashid, Rafi; Chee, Stella Min Ling; Raghunath, Michael; Wohland, Thorsten

2015-04-30

Macromolecular crowding (MMC) has been used in various in vitro experimental systems to mimic in vivo physiology. This is because the crowded cytoplasm of cells contains many different types of solutes dissolved in an aqueous medium. MMC in the extracellular microenvironment is involved in maintaining stem cells in their undifferentiated state (niche) as well as in aiding their differentiation after they have travelled to new locations outside the niche. MMC at physiologically relevant fractional volume occupancies (FVOs) significantly enhances the adipogenic differentiation of human bone marrow-derived mesenchymal stem cells during chemically induced adipogenesis. The mechanism by which MMC produces this enhancement is not entirely known. In the context of extracellular collagen deposition, we have recently reported the importance of optimizing the FVO while minimizing the bulk viscosity. Two opposing properties will determine the net rate of a biochemical reaction: the negative effect of bulk viscosity and the positive effect of the excluded volume, the latter being expressed by the FVO. In this study we have looked more closely at the effect of viscosity on reaction rates. We have used fluorimetry to measure the rate of actin polymerization and fluorescence correlation spectroscopy (FCS) to measure diffusion of various probes in solutions containing the crowder Ficoll at physiological concentrations. Similar to its effect on collagen, Ficoll enhanced the actin polymerization rate despite increasing the bulk viscosity. Our FCS measurements reveal a relatively minor component of anomalous diffusion. In addition, our measurements do suggest that microviscosity becomes relevant in a crowded environment. We ruled out bulk viscosity as a cause of the rate enhancement by performing the actin polymerization assay in glycerol. These opposite effects of Ficoll and glycerol led us to conclude that microviscosity becomes relevant at the length scale of the reacting molecules within a crowded microenvironment. The excluded volume effect (arising from crowding) increases the effective concentration of actin, which increases the reaction rate, while the microviscosity does not increase sufficiently to lower the reaction rate. This study reveals finer details about the mechanism of MMC.

On the role of hydrogel structure and degradation in controlling the transport of cell-secreted matrix molecules for engineered cartilage.

PubMed

Dhote, Valentin; Skaalure, Stacey; Akalp, Umut; Roberts, Justine; Bryant, Stephanie J; Vernerey, Franck J

2013-03-01

Damage to cartilage caused by injury or disease can lead to pain and loss of mobility, diminishing one's quality of life. Because cartilage has a limited capacity for self-repair, tissue engineering strategies, such as cells encapsulated in synthetic hydrogels, are being investigated as a means to restore the damaged cartilage. However, strategies to date are suboptimal in part because designing degradable hydrogels is complicated by structural and temporal complexities of the gel and evolving tissue along multiple length scales. To address this problem, this study proposes a multi-scale mechanical model using a triphasic formulation (solid, fluid, unbound matrix molecules) based on a single chondrocyte releasing extracellular matrix molecules within a degrading hydrogel. This model describes the key players (cells, proteoglycans, collagen) of the biological system within the hydrogel encompassing different length scales. Two mechanisms are included: temporal changes of bulk properties due to hydrogel degradation, and matrix transport. Numerical results demonstrate that the temporal change of bulk properties is a decisive factor in the diffusion of unbound matrix molecules through the hydrogel. Transport of matrix molecules in the hydrogel contributes both to the development of the pericellular matrix and the extracellular matrix and is dependent on the relative size of matrix molecules and the hydrogel mesh. The numerical results also demonstrate that osmotic pressure, which leads to changes in mesh size, is a key parameter for achieving a larger diffusivity for matrix molecules in the hydrogel. The numerical model is confirmed with experimental results of matrix synthesis by chondrocytes in biodegradable poly(ethylene glycol)-based hydrogels. This model may ultimately be used to predict key hydrogel design parameters towards achieving optimal cartilage growth. Copyright © 2012 Elsevier Ltd. All rights reserved.

On the role of hydrogel structure and degradation in controlling the transport of cell-secreted matrix molecules for engineered cartilage

PubMed Central

Dhote, Valentin; Skaalure, Stacey; Akalp, Umut; Roberts, Justine; Bryant, Stephanie J.; Vernerey, Franck J.

2012-01-01

Damage to cartilage caused by injury or disease can lead to pain and loss of mobility, diminishing one’s quality of life. Because cartilage has a limited capacity for self-repair, tissue engineering strategies, such as cells encapsulated in synthetic hydrogels, are being investigated as a means to restore the damaged cartilage. However, strategies to date are suboptimal in part because designing degradable hydrogels is complicated by structural and temporal complexities of the gel and evolving tissue along multiple length scales. To address this problem, this study proposes a multi-scale mechanical model using a triphasic formulation (solid, fluid, unbound matrix molecules) based on a single chondrocyte releasing extracellular matrix molecules within a degrading hydrogel. This model describes the key players (cells, proteoglycans, collagen) of the biological system within the hydrogel encompassing different length scales. Two mechanisms are included: temporal changes of bulk properties due to hydrogel degradation, and matrix transport. Numerical results demonstrate that the temporal change of bulk properties is a decisive factor in the diffusion of unbound matrix molecules through the hydrogel. Transport of matrix molecules in the hydrogel contributes both to the development of the pericellular matrix and the extracellular matrix and is dependent on the relative size of matrix molecules and the hydrogel mesh. The numerical results also demonstrate that osmotic pressure, which leads to changes in mesh size, is a key parameter for achieving a larger diffusivity for matrix molecules in the hydrogel. The numerical model is confirmed with experimental results of matrix synthesis by chondrocytes in biodegradable poly(ethylene glycol)-based hydrogels. This model may ultimately be used to predict key hydrogel design parameters towards achieving optimal cartilage growth. PMID:23276516

Diffusion of Sites versus Polymers in Polyelectrolyte Complexes and Multilayers.

PubMed

Fares, Hadi M; Schlenoff, Joseph B

2017-10-18

It has long been assumed that the spontaneous formation of materials such as complexes and multilayers from charged polymers depends on (inter)diffusion of these polyelectrolytes. Here, we separately examine the mass transport of polymer molecules and extrinsic sites-charged polyelectrolyte repeat units balanced by counterions-within thin films of polyelectrolyte complex, PEC, using sensitive isotopic labeling techniques. The apparent diffusion coefficients of these sites within PEC films of poly(diallyldimethylammonium), PDADMA, and poly(styrenesulfonate), PSS, are at least 2 orders of magnitude faster than the diffusion of polyelectrolytes themselves. This is because site diffusion requires only local rearrangements of polyelectrolyte repeat units, placing far fewer kinetic limitations on the assembly of polyelectrolyte complexes in all of their forms. Site diffusion strongly depends on the salt concentration (ionic strength) of the environment, and diffusion of PDADMA sites is faster than that of PSS sites, accounting for the asymmetric nature of multilayer growth. Site diffusion is responsible for multilayer growth in the linear and into the exponential regimes, which explains how PDADMA can mysteriously "pass through" layers of PSS. Using quantitative relationships between site diffusion coefficient and salt concentration, conditions were identified that allowed the diffusion length to always exceed the film thickness, leading to full exponential growth over 3 orders of magnitude thickness. Both site and polymer diffusion were independent of molecular weight, suggesting that ion pairing density is a limiting factor. Polyelectrolyte complexes are examples of a broader class of dynamic bulk polymeric materials that (self-) assemble via the transport of cross-links or defects rather than actual molecules.

Strategies for increasing the efficiency of heterojunction organic solar cells: material selection and device architecture.

PubMed

Heremans, Paul; Cheyns, David; Rand, Barry P

2009-11-17

Thin-film blends or bilayers of donor- and acceptor-type organic semiconductors form the core of heterojunction organic photovoltaic cells. Researchers measure the quality of photovoltaic cells based on their power conversion efficiency, the ratio of the electrical power that can be generated versus the power of incident solar radiation. The efficiency of organic solar cells has increased steadily in the last decade, currently reaching up to 6%. Understanding and combating the various loss mechanisms that occur in processes from optical excitation to charge collection should lead to efficiencies on the order of 10% in the near future. In organic heterojunction solar cells, the generation of photocurrent is a cascade of four steps: generation of excitons (electrically neutral bound electron-hole pairs) by photon absorption, diffusion of excitons to the heterojunction, dissociation of the excitons into free charge carriers, and transport of these carriers to the contacts. In this Account, we review our recent contributions to the understanding of the mechanisms that govern these steps. Starting from archetype donor-acceptor systems of planar small-molecule heterojunctions and solution-processed bulk heterojunctions, we outline our search for alternative materials and device architectures. We show that non-planar phthalocynanines have appealing absorption characteristics but also have reduced charge carrier transport. As a result, the donor layer needs to be ultrathin, and all layers of the device have to be tuned to account for optical interference effects. Using these optimization techniques, we illustrate cells with 3.1% efficiency for the non-planar chloroboron subphthalocyanine donor. Molecules offering a better compromise between absorption and carrier mobility should allow for further improvements. We also propose a method for increasing the exciton diffusion length by converting singlet excitons into long-lived triplets. By doping a polymer with a phosphorescent molecule, we demonstrate an increase in the exciton diffusion length of a polymer from 4 to 9 nm. If researchers can identify suitable phosphorescent dopants, this method could be employed with other materials. The carrier transport from the junction to the contacts is markedly different for a bulk heterojunction cell than for planar junction cells. Unlike for bulk heterojunction cells, the open-circuit voltage of planar-junction cells is independent of the contact work functions, as a consequence of the balance of drift and diffusion currents in these systems. This understanding helps to guide the development of new materials (particularly donor materials) that can further boost the efficiency of single-junction cells to 10%. With multijunction architectures, we expect that efficiencies of 12-16% could be attained, at which point organic photovoltaic cells could become an important renewable energy source.

Photovoltaic investigation of minority carrier lifetime in the heavily-doped emitter layer of silicon junction solar cell

NASA Technical Reports Server (NTRS)

Ho, C.-T.

1982-01-01

The results of experiments on the recombination lifetime in a phosphorus diffused N(+) layer of a silicon solar cell are reported. The cells studied comprised three groups of Czochralski grown crystals: boron doped to one ohm-cm, boron doped to 6 ohm-cm, and aluminum doped to one ohm-cm, all with a shunt resistance exceeding 500 kilo-ohms. The characteristic bulk diffusion length of a cell sample was determined from the short circuit current response to light at a wavelength of one micron. The recombination rates were obtained by measurement of the open circuit voltage as a function of the photogeneration rate. The recombination rate was found to be dependent on the photoinjection level, and is positive-field controlled at low photoinjection, positive-field influence Auger recombination at a medium photoinjection level, and negative-field controlled Auger recombination at a high photoinjection level.

Antimony diffusion in CdTe

DOE PAGES

Colegrove, Eric; Harvey, Steven P.; Yang, Ji -Hui; ...

2017-02-08

Group V dopants may be used for next-generation high-voltage cadmium telluride (CdTe) solar photovoltaics, but fundamental defect energetics and kinetics need to be understood. Here, antimony (Sb) diffusion is studied in single-crystal and polycrystalline CdTe under Cd-rich conditions. Diffusion profiles are determined by dynamic secondary ion mass spectroscopy and analyzed with analytical bulk and grain-boundary diffusion models. Slow bulk and fast grain-boundary diffusion are found. Density functional theory is used to understand formation energy and mechanisms. Lastly, the theory and experimental results create new understanding of group V defect kinetics in CdTe.

Interface Pattern Selection in Directional Solidification

NASA Technical Reports Server (NTRS)

Trivedi, Rohit; Tewari, Surendra N.

2001-01-01

The central focus of this research is to establish key scientific concepts that govern the selection of cellular and dendritic patterns during the directional solidification of alloys. Ground-based studies have established that the conditions under which cellular and dendritic microstructures form are precisely where convection effects are dominant in bulk samples. Thus, experimental data can not be obtained terrestrially under pure diffusive regime. Furthermore, reliable theoretical models are not yet possible which can quantitatively incorporate fluid flow in the pattern selection criterion. Consequently, microgravity experiments on cellular and dendritic growth are designed to obtain benchmark data under diffusive growth conditions that can be quantitatively analyzed and compared with the rigorous theoretical model to establish the fundamental principles that govern the selection of specific microstructure and its length scales. In the cellular structure, different cells in an array are strongly coupled so that the cellular pattern evolution is controlled by complex interactions between thermal diffusion, solute diffusion and interface effects. These interactions give infinity of solutions, and the system selects only a narrow band of solutions. The aim of this investigation is to obtain benchmark data and develop a rigorous theoretical model that will allow us to quantitatively establish the physics of this selection process.

Surface-structure dependence of healing radiation-damage mechanism in nanoporous tungsten

NASA Astrophysics Data System (ADS)

Duan, Guohua; Li, Xiangyan; Sun, Jingjing; Hao, Congyu; Xu, Yichun; Zhang, Yange; Liu, Wei; Liu, C. S.

2018-01-01

Under nuclear fusion environments, displacement damage in tungsten (W) is usually caused by neutrons irradiation through producing large quantities of vacancies (Vs) and self-interstitial atoms (SIAs). These defects not only affect the mechanical properties of W, but also act as the trap sites for implanted hydrogen isotopes and helium. Nano-porous (NP) W with a high fraction of free surfaces has been developed to mitigate the radiation damage. However, the mechanism of the surface reducing defects accumulation is not well understood. By using multi-scale simulation methods, we investigated the interaction of the SIA and V with different surfaces on across length and time scales. We found that, at a typical operation temperature of 1000 K, surface (1 1 0) preferentially heals radiation damage of W compared with surface (1 0 0) and boundary (3 1 0). On surface (1 1 0), the diffusion barrier for the SIA is only 0.68 eV. The annihilation of the SIA-V happens via the coupled motion of the V segregation towards the surface from the bulk and the two-dimensional diffusion of the SIA on the surface. Such mechanism makes the surface (1 1 0) owe better healing capability. On surface (1 0 0), the diffusion energy barrier for the SIA is 2.48 eV, higher than the diffusion energy barrier of the V in bulk. The annihilation of the SIA-V occurs via the V segregation and recombination. The SIA was found to migrate one-dimensionally along a boundary (3 1 0) with a barrier of 0.21 eV, leading to a lower healing efficiency in the boundary. This study suggested that the on-surface process plays an important role in healing radiation damage of NP W in addition to surface-enhanced diffusion and annihilation near the surface. A certain surface structure renders nano-structured W more radiation-tolerant.

Characterization of oxygen and titanium diffusion at the anatase TiO2(001) surface

DOE Office of Scientific and Technical Information (OSTI.GOV)

Herman, Gregory S.; Zehr, Robert T.; Henderson, Michael A.

2013-06-01

The diffusion of intrinsic defects in a single crystal anatase TiO2(001) film was explored by isotopic labeling and static secondary ion mass spectrometry. Using both 46Ti and 18O as isotopic labels, we show that the anatase surface responds to redox imbalances by diffusion of both Ti and O into the bulk under vacuum reduction and (at least) Ti from the bulk to the surface during oxidation. The diffusion of Ti between the bulk and surface in anatase TiO2(001) closely resembles what was observed in the literature for the rutile TiO2(110) surface, however the latter is not known to have oxygenmore » diffusion between the bulk and surface under typical ultrahigh vacuum conditions. We speculate that the open lattice of the anatase bulk structure may facilitate independent diffusion of both point defects (Ti interstitials and O vacancies) or concerted diffusion of "TiO" subunits. The authors gratefully acknowledge S.A. Chambers of Pacific Northwest National Laboratory (PNNL) for providing the anatase samples. This research was supported by the U.S. Department of Energy (DOE) Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division, the Office of Naval Research Contract Number 200CAR262, and the Oregon Nanoscience and Microtechnologies Institute. PNNL is operated for the U.S. DOE by Battelle under Contract Number DE05-AC76RL0 1830. The research was performed in the William R. Wiley Environmental Molecular Sciences Laboratory, a national scientific user facility funded by the U.S. DOE Office of Biological and Environmental Research.« less

Twin-domain size and bulk oxygen in-diffusion kinetics of YBa 2Cu 3O 6+x studied by neutron powder diffraction and gas volumetry

NASA Astrophysics Data System (ADS)

Poulsen, H. F.; Andersen, N. H.; Lebech, B.

1991-02-01

We report experimental results of twin-domain size and bulk oxygen in-diffusion kinetics of YBa 2Cu 3O 6+ x, which supplement a previous and simultaneous study of the structural phase diagram and oxygen equilibrium partial pressure. Analysis of neutron powder diffraction peak broadening show features which are identified to result from temperature independent twin-domain formation in to different orthorhombic phases with domain sizes and 250 and 350Å, respectively. The oxygen in-diffusion flow shows simple relaxation type behaviour J=J 0 exp( {-t}/{τ}) despite a rather broad particle size distribution. At higher temperatures, τ is activated with activation energies 0.55 and 0.25 eV in the tetragonal and orthorhombic phases, respectively. Comparison between twin-domain sizes and bulk oxygen in-diffusion time constants indicates that the twin-domain boundaries may contribute to the effective bulk oxygen in-diffusion. All our results may be interpreted in terms of the 2D ASYNNNI model description of the oxygen basal plane ordering, and they suggest that recent first principles interaction parameters should be modified.

Bulk purification and deposition methods for selective enrichment in high aspect ratio single-walled carbon nanotubes.

PubMed

Bhatt, Nidhi P; Vichchulada, Pornnipa; Lay, Marcus D

2012-06-06

Aqueous batch processing methods for the concurrent purification of single-walled carbon nanotube (SWNT) soot and enrichment in high aspect ratio nanotubes are essential to their use in a wide variety of electronic, structural, and mechanical applications. This manuscript presents a new route to the bulk purification and enrichment of unbundled SWNTs having average lengths in excess of 2 μm. Iterative centrifugation cycles at low centripetal force not only removed amorphous C and catalyst nanoparticles but also allowed the enhanced buoyancy of surfactant encapsulated, unbundled, high aspect ratio SWNTs to be used to isolate them in the supernatant. UV-vis-NIR and Raman spectroscopy were used to verify the removal of residual impurities from as-produced (AP-grade) arc discharge soot and the simultaneous enrichment in unbundled, undamaged, high aspect ratio SWNTs. The laminar flow deposition process (LFD) used to form two-dimensional networks of SWNTs prevented bundle formation during network growth. Additionally, it further enhanced the quality of deposits by taking advantage of the inverse relationship between the translational diffusion coefficient and length for suspended nanoparticles. This resulted in preferential deposition of pristine, unbundled, high aspect ratio SWNTs over residual impurities, as observed by Raman spectroscopy and atomic force microscopy (AFM).

Resolving ultrafast exciton migration in organic solids at the nanoscale

NASA Astrophysics Data System (ADS)

Penwell, Samuel B.; Ginsberg, Lucas D. S.; Noriega, Rodrigo; Ginsberg, Naomi S.

2017-11-01

Effectiveness of molecular-based light harvesting relies on transport of excitons to charge-transfer sites. Measuring exciton migration, however, has been challenging because of the mismatch between nanoscale migration lengths and the diffraction limit. Instead of using bulk substrate quenching methods, here we define quenching boundaries all-optically with sub-diffraction resolution, thus characterizing spatiotemporal exciton migration on its native nanometre and picosecond scales. By transforming stimulated emission depletion microscopy into a time-resolved ultrafast approach, we measure a 16-nm migration length in poly(2,5-di(hexyloxy)cyanoterephthalylidene) conjugated polymer films. Combined with Monte Carlo exciton hopping simulations, we show that migration in these films is essentially diffusive because intrinsic chromophore energetic disorder is comparable to chromophore inhomogeneous broadening. Our approach will enable previously unattainable correlation of local material structure to exciton migration character, applicable not only to photovoltaic or display-destined organic semiconductors but also to explaining the quintessential exciton migration exhibited in photosynthesis.

Low temperature diffusion process using rare earth-Cu eutectic alloys for hot-deformed Nd-Fe-B bulk magnets

DOE Office of Scientific and Technical Information (OSTI.GOV)

Akiya, T., E-mail: akiya.takahiro@nims.go.jp; Sepehri-Amin, H.; Ohkubo, T.

2014-05-07

The low temperature grain boundary diffusion process using RE{sub 70}Cu{sub 30} (RE = Pr, Nd) eutectic alloy powders was applied to sintered and hot-deformed Nd-Fe-B bulk magnets. Although only marginal coercivity increase was observed in sintered magnets, a substantial enhancement in coercivity was observed when the process was applied to hot-deformed anisotropic bulk magnets. Using Pr{sub 70}Cu{sub 30} eutectic alloy as a diffusion source, the coercivity was enhanced from 1.65 T to 2.56 T. The hot-deformed sample expanded along c-axis direction only after the diffusion process as RE rich intergranular layers parallel to the broad surface of the Nd{sub 2}Fe{sub 14}B are thickened inmore » the c-axis direction.« less

Effect of Crystal Defects on Minority Carrier Diffusion Length in 6H SiC Measured Using the Electron Beam Induced Current Method

NASA Technical Reports Server (NTRS)

Tabib-Azar, Massood

1997-01-01

We report values of minority carrier diffusion length in n-type 6H SiC measured using a planar Electron Beam Induced Current (EBIC) method. Values of hole diffusion length in defect free regions of n-type 6H SiC, with a doping concentration of 1.7El7 1/cu cm, ranged from 1.46 microns to 0.68 microns. We next introduce a novel variation of the planar method used above. This 'planar mapping' technique measured diffusion length along a linescan creating a map of diffusion length versus position. This map is then overlaid onto the EBIC image of the corresponding linescan, allowing direct visualization of the effect of defects on minority carrier diffusion length. Measurements of the above n-type 6H SiC resulted in values of hole diffusion length ranging from 1.2 micron in defect free regions to below 0.1 gm at the center of large defects. In addition, measurements on p-type 6H SiC resulted in electron diffusion lengths ranging from 1.42 micron to 0.8 micron.

Theoretical study of oxygen sorption and diffusion in the volume and on the surface of a γ-TiAl alloy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bakulin, A. V., E-mail: bakulin@ispms.tsc.ru; Kulkova, S. E.; Hu, Q. M.

2015-02-15

The oxygen sorption on the low-index (001), (100), and (110) surfaces of a γ-TiAl alloy is studied by the pseudopotential method with the generalized gradient approximation for the exchange-correlation functional. The most preferred sites for oxygen sorption in the bulk and on the surface of the alloy are determined. The titanium-rich octahedral site is shown to be preferred for oxygen sorption in the bulk material. The effect of the oxygen concentration on the atomic and electronic structures of the stoichiometric TiAl(100) surface is studied. It is shown that, at the first stage of oxidation, oxygen prefers to form bonds withmore » titanium. The energy barriers for oxygen diffusion on the stoichiometric (100) surface and in the bulk of the material are calculated. The energy barriers are shown to depend substantially on the local environments of oxygen and to increase during diffusion from titanium-rich sites. The most possible mechanism of oxygen diffusion from the (100) surface to the bulk of the material is oxygen migration through tetrahedral sites.« less

Communication: Surface-to-bulk diffusion of isolated versus interacting C atoms in Ni(111) and Cu(111) substrates: A first principle investigation.

PubMed

Harpale, Abhilash; Panesi, Marco; Chew, Huck Beng

2015-02-14

Using first principle calculations, we study the surface-to-bulk diffusion of C atoms in Ni(111) and Cu(111) substrates, and compare the barrier energies associated with the diffusion of an isolated C atom versus multiple interacting C atoms. We find that the preferential Ni-C bonding over C-C bonding induces a repulsive interaction between C atoms located at diagonal octahedral voids in Ni substrates. This C-C interaction accelerates C atom diffusion in Ni with a reduced barrier energy of ∼1 eV, compared to ∼1.4-1.6 eV for the diffusion of isolated C atoms. The diffusion barrier energy of isolated C atoms in Cu is lower than in Ni. However, bulk diffusion of interacting C atoms in Cu is not possible due to the preferential C-C bonding over C-Cu bonding, which results in C-C dimer pair formation near the surface. The dramatically different C-C interaction effects within the different substrates explain the contrasting growth mechanisms of graphene on Ni(111) and Cu(111) during chemical vapor deposition.

Reactions between palladium and gallium arsenide: Bulk versus thin-film studies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lin, J.; Hsieh, K.; Schulz, K.J.

1988-01-01

Reactions between Pd and GaAs have been studied using bulk-diffusion couples of Pd (approx.0.6 mm thick)/GaAs and thin-film Pd (50 and 160 nm)/GaAs samples. The sequence of phase formation at 600 /sup 0/C between bulk Pd and GaAs was established. Initial formation of the solution phase ..mu.. and the ternary phase T does not represent the stable configuration. The stable configuration is GaAs chemically bondepsilonchemically bondlambdachemically bond..gamma..chemically bond..nu..chemically bondPd and is termed the diffusion path between GaAs and Pd. The sequence of phase formation for the bulk-diffusion couples is similar at 500 /sup 0/C. Phase formation for the thin-film Pd/GaAsmore » specimens was studied at 180, 220, 250, 300, 350, 400, 450, 600, and 1000 /sup 0/C for various annealing times. The sequence of phase formation obtained from the thin-film experiments is rationalized readily from the known ternary phase equilibria of Ga--Pd--As and the results from the bulk-diffusion couples of Pd/GaAs. The thin-film results reported in the literature are likewise rationalized. The diffusion path concept provides a useful guide in understanding the phase formation in Pd--GaAs interface or any other M--GaAs interface. This information is important in designing a uniform, stable contact for the metallization of GaAs.« less

Transport Imaging of Multi-Junction and CIGS Solar Cell Materials

DTIC Science & Technology

2011-12-01

solar cells start with the material charge transport parameters, namely the charge mobility, lifetime and diffusion length . It is the goal of...every solar cell manufacturer to maintain high carrier lifetime so as to realize long diffusion lengths . Long diffusion lengths ensure that the charges...Thus, being able to accurately determine the diffusion length of any solar cell material proves advantageous by providing insights

Process Research On Polycrystalline Silicon Material (PROPSM). [flat plate solar array project

NASA Technical Reports Server (NTRS)

Culik, J. S.

1983-01-01

The performance-limiting mechanisms in large-grain (greater than 1 to 2 mm in diameter) polycrystalline silicon solar cells were investigated by fabricating a matrix of 4 sq cm solar cells of various thickness from 10 cm x 10 cm polycrystalline silicon wafers of several bulk resistivities. Analysis of the illuminated I-V characteristics of these cells suggests that bulk recombination is the dominant factor limiting the short-circuit current. The average open-circuit voltage of the polycrystalline solar cells is 30 to 70 mV lower than that of co-processed single-crystal cells; the fill-factor is comparable. Both open-circuit voltage and fill-factor of the polycrystalline cells have substantial scatter that is not related to either thickness or resistivity. This implies that these characteristics are sensitive to an additional mechanism that is probably spatial in nature. A damage-gettering heat-treatment improved the minority-carrier diffusion length in low lifetime polycrystalline silicon, however, extended high temperature heat-treatment degraded the lifetime.

Separating grain-boundary and bulk recombination with time-resolved photoluminescence microscopy

DOE PAGES

Kuciauskas, Darius; Lu, Dingyuan; Grover, Sachit; ...

2017-12-04

Two-photon excitation (2PE) microscopy allows contactless and non-destructive cross-sectional analysis of grain-boundary (GB) and grain-interior (GI) properties in polycrystalline solar cells, with measurements of doping uniformity, space-charge field distribution, and carrier dynamics in different regions of the device. Using 2PE time-resolved microscopy, we analyzed charge-carrier lifetimes near the GBs and in the GI of polycrystalline thin-film CdTe solar cells doped with As. When the grain radius is larger than the minority-carrier diffusion length, GI lifetimes are interpreted as the bulk lifetimes ..tau..B, and GB recombination velocity SGB is extracted by comparing recombination rates in the GI and near GBs. Inmore » As-doped CdTe solar cells, we find ..tau..B = 1.0-2.4 ns and S GB = (1-4) x 10 5 cm/s. The results imply the potential to improve solar cell voltage via GB passivation and reduced recombination center concentration in the GI.« less

Separating grain-boundary and bulk recombination with time-resolved photoluminescence microscopy

NASA Astrophysics Data System (ADS)

Kuciauskas, Darius; Lu, Dingyuan; Grover, Sachit; Xiong, Gang; Gloeckler, Markus

2017-12-01

Two-photon excitation (2PE) microscopy allows contactless and non-destructive cross-sectional analysis of grain-boundary (GB) and grain-interior (GI) properties in polycrystalline solar cells, with measurements of doping uniformity, space-charge field distribution, and carrier dynamics in different regions of the device. Using 2PE time-resolved microscopy, we analyzed charge-carrier lifetimes near the GBs and in the GI of polycrystalline thin-film CdTe solar cells doped with As. When the grain radius is larger than the minority-carrier diffusion length, GI lifetimes are interpreted as the bulk lifetimes τB, and GB recombination velocity SGB is extracted by comparing recombination rates in the GI and near GBs. In As-doped CdTe solar cells, we find τB = 1.0-2.4 ns and SGB = (1-4) × 105 cm/s. The results imply the potential to improve solar cell voltage via GB passivation and reduced recombination center concentration in the GI.

Separating grain-boundary and bulk recombination with time-resolved photoluminescence microscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kuciauskas, Darius; Lu, Dingyuan; Grover, Sachit

Two-photon excitation (2PE) microscopy allows contactless and non-destructive cross-sectional analysis of grain-boundary (GB) and grain-interior (GI) properties in polycrystalline solar cells, with measurements of doping uniformity, space-charge field distribution, and carrier dynamics in different regions of the device. Using 2PE time-resolved microscopy, we analyzed charge-carrier lifetimes near the GBs and in the GI of polycrystalline thin-film CdTe solar cells doped with As. When the grain radius is larger than the minority-carrier diffusion length, GI lifetimes are interpreted as the bulk lifetimes ..tau..B, and GB recombination velocity SGB is extracted by comparing recombination rates in the GI and near GBs. Inmore » As-doped CdTe solar cells, we find ..tau..B = 1.0-2.4 ns and S GB = (1-4) x 10 5 cm/s. The results imply the potential to improve solar cell voltage via GB passivation and reduced recombination center concentration in the GI.« less

DIFFUSE: a FORTRAN program for design computation of tritium transport through thermonuclear reactor components by combined ordinary and thermal diffusion when the principal resistance to diffusion is the bulk metal

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pendergrass, J.H.

1977-10-01

Based on the theory developed in an earlier report, a FORTRAN computer program, DIFFUSE, was written. It computes, for design purposes, rates of transport of hydrogen isotopes by temperature-dependent quasi-unidirectional, and quasi-static combined ordinary and thermal diffusion through thin, hot thermonuclear reactor components that can be represented by composites of plane, cylindrical-shell, and spherical-shell elements when the dominant resistance to transfer is that of the bulk metal. The program is described, directions for its use are given, and a listing of the program, together with sample problem results, is presented.

A transmission-grating-modulated pump-probe absorption spectroscopy and demonstration of diffusion dynamics of photoexcited carriers in bulk intrinsic GaAs film.

PubMed

Chen, Ke; Wang, Wenfang; Chen, Jianming; Wen, Jinhui; Lai, Tianshu

2012-02-13

A transmission-grating-modulated time-resolved pump-probe absorption spectroscopy is developed and formularized. The spectroscopy combines normal time-resolved pump-probe absorption spectroscopy with a binary transmission grating, is sensitive to the spatiotemporal evolution of photoinjected carriers, and has extensive applicability in the study of diffusion transport dynamics of photoinjected carriers. This spectroscopy has many advantages over reported optical methods to measure diffusion dynamics, such as simple experimental setup and operation, and high detection sensitivity. The measurement of diffusion dynamics is demonstrated on bulk intrinsic GaAs films. A carrier density dependence of carrier diffusion coefficient is obtained and agrees well with reported results.

The Interaction of Polycrystalline Copper Films with Dilute Aqueous Solutions of Cupric Chloride

DTIC Science & Technology

1989-10-01

to interconnect semiconductor devices and other computer components Electronic circuits are mass / produced to obtain poduct uniformity and lowestx...so one needs to determine what if any pH change is produced by this extraneous oxide film growth. Thus, in order to determine any interference which...diffusion type; bulk diffusion rates would lie between 10 - 1 3 and 6x10-12mol.h- 1cm-2 mixed grain -13 boundary and bulk diffusion would lie between 6x10

Temperature and chain length dependence of ultrafast vibrational dynamics of thiocyanate in alkylimidazolium ionic liquids: A random walk on a rugged energy landscape.

PubMed

Brinzer, Thomas; Garrett-Roe, Sean

2017-11-21

Ultrafast two-dimensional infrared spectroscopy of a thiocyanate vibrational probe (SCN - ) was used to investigate local dynamics in alkylimidazolium bis-[trifluoromethylsulfonyl]imide ionic liquids ([Im n,1 ][Tf 2 N], n = 2, 4, 6) at temperatures from 5 to 80 °C. The rate of frequency fluctuations reported by SCN - increases with increasing temperature and decreasing alkyl chain length. Temperature-dependent correlation times scale proportionally to temperature-dependent bulk viscosities of each ionic liquid studied. A multimode Brownian oscillator model demonstrates that very low frequency (<10 cm -1 ) modes primarily drive the observed spectral diffusion and that these modes broaden and blue shift on average with increasing temperature. An Arrhenius analysis shows activation barriers for local motions around the probe between 5.5 and 6.5 kcal/mol that are very similar to those for translational diffusion of ions. [Im 6,1 ][Tf 2 N] shows an unexpected decrease in activation energy compared to [Im 4,1 ][Tf 2 N] that may be related to mesoscopically ordered polar and nonpolar domains. A model of dynamics on a rugged potential energy landscape provides a unifying description of the observed Arrhenius behavior and the Brownian oscillator model of the low frequency modes.

Estimating the spin diffusion length and the spin Hall angle from spin pumping induced inverse spin Hall voltages

NASA Astrophysics Data System (ADS)

Roy, Kuntal

2017-11-01

There exists considerable confusion in estimating the spin diffusion length of materials with high spin-orbit coupling from spin pumping experiments. For designing functional devices, it is important to determine the spin diffusion length with sufficient accuracy from experimental results. An inaccurate estimation of spin diffusion length also affects the estimation of other parameters (e.g., spin mixing conductance, spin Hall angle) concomitantly. The spin diffusion length for platinum (Pt) has been reported in the literature in a wide range of 0.5-14 nm, and in particular it is a constant value independent of Pt's thickness. Here, the key reasonings behind such a wide range of reported values of spin diffusion length have been identified comprehensively. In particular, it is shown here that a thickness-dependent conductivity and spin diffusion length is necessary to simultaneously match the experimental results of effective spin mixing conductance and inverse spin Hall voltage due to spin pumping. Such a thickness-dependent spin diffusion length is tantamount to the Elliott-Yafet spin relaxation mechanism, which bodes well for transitional metals. This conclusion is not altered even when there is significant interfacial spin memory loss. Furthermore, the variations in the estimated parameters are also studied, which is important for technological applications.

Description of Hydration Water in Protein (Green Fluorescent Protein) Solution

DOE PAGES

Perticaroli, Stefania; Ehlers, Georg; Stanley, Christopher B.; ...

2016-10-26

The structurally and dynamically perturbed hydration shells that surround proteins and biomolecules have a substantial influence upon their function and stability. This makes the extent and degree of water perturbation of practical interest for general biological study and industrial formulation. Here, we present an experimental description of the dynamical perturbation of hydration water around green fluorescent protein in solution. Less than two shells (~5.5 Å) were perturbed, with dynamics a factor of 2–10 times slower than bulk water, depending on their distance from the protein surface and the probe length of the measurement. Furthermore, this dependence on probe length demonstratesmore » that hydration water undergoes subdiffusive motions (τ ∝ q –2.5 for the first hydration shell, τ ∝ q –2.3 for perturbed water in the second shell), an important difference with neat water, which demonstrates diffusive behavior (τ ∝ q –2). Our results help clarify the seemingly conflicting range of values reported for hydration water retardation as a logical consequence of the different length scales probed by the analytical techniques used.« less

Impact of extended defects on recombination in CdTe heterostructures grown by molecular beam epitaxy

NASA Astrophysics Data System (ADS)

Zaunbrecher, Katherine N.; Kuciauskas, Darius; Swartz, Craig H.; Dippo, Pat; Edirisooriya, Madhavie; Ogedengbe, Olanrewaju S.; Sohal, Sandeep; Hancock, Bobby L.; LeBlanc, Elizabeth G.; Jayathilaka, Pathiraja A. R. D.; Barnes, Teresa M.; Myers, Thomas H.

2016-08-01

Heterostructures with CdTe and CdTe1-xSex (x ˜ 0.01) absorbers between two wider-band-gap Cd1-xMgxTe barriers (x ˜ 0.25-0.3) were grown by molecular beam epitaxy to study carrier generation and recombination in bulk materials with passivated interfaces. Using a combination of confocal photoluminescence (PL), time-resolved PL, and low-temperature PL emission spectroscopy, two extended defect types were identified and the impact of these defects on charge-carrier recombination was analyzed. The dominant defects identified by confocal PL were dislocations in samples grown on (211)B CdTe substrates and crystallographic twinning-related defects in samples on (100)-oriented InSb substrates. Low-temperature PL shows that twin-related defects have a zero-phonon energy of 1.460 eV and a Huang-Rhys factor of 1.50, while dislocation-dominated samples have a 1.473-eV zero-phonon energy and a Huang-Rhys factor of 1.22. The charge carrier diffusion length near both types of defects is ˜6 μm, suggesting that recombination is limited by diffusion dynamics. For heterostructures with a low concentration of extended defects, the bulk lifetime was determined to be 2.2 μs with an interface recombination velocity of 160 cm/s and an estimated radiative lifetime of 91 μs.

Impact of extended defects on recombination in CdTe heterostructures grown by molecular beam epitaxy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zaunbrecher, Katherine N.; Kuciauskas, Darius; Swartz, Craig H.

Heterostructures with CdTe and CdTe 1-xSex (x ~ 0.01) absorbers between two wider-band-gap Cd1-xMgxTe barriers (x ~ 0.25-0.3) were grown by molecular beam epitaxy to study carrier generation and recombination in bulk materials with passivated interfaces. Using a combination of confocal photoluminescence (PL), time-resolved PL, and low-temperature PL emission spectroscopy, two extended defect types were identified and the impact of these defects on charge-carrier recombination was analyzed. The dominant defects identified by confocal PL were dislocations in samples grown on (211)B CdTe substrates and crystallographic twinning-related defects in samples on (100)-oriented InSb substrates. Low-temperature PL shows that twin-related defects havemore » a zero-phonon energy of 1.460 eV and a Huang-Rhys factor of 1.50, while dislocation-dominated samples have a 1.473-eV zero-phonon energy and a Huang-Rhys factor of 1.22. The charge carrier diffusion length near both types of defects is ~6 um, suggesting that recombination is limited by diffusion dynamics. For heterostructures with a low concentration of extended defects, the bulk lifetime was determined to be 2.2 us with an interface recombination velocity of 160 cm/s and an estimated radiative lifetime of 91 us.« less

Proton Diffusion through Bilayer Pores

DOE PAGES

McDaniel, Jesse G.; Yethiraj, Arun

2017-09-26

The transport of protons through channels in complex environments is important in biology and materials science. In this work, we use multistate empirical valence bond simulations to study proton transport within a well-defined bilayer pore in a lamellar L β phase lyotropic liquid crystal (LLC). The LLC is formed from the self-assembly of dicarboxylate gemini surfactants in water, and a bilayer-spanning pore of radius of approximately 3–5 Å results from the uneven partitioning of surfactants between the two leaflets of the lamella. Local proton diffusion within the pore is significantly faster than diffusion at the bilayer surface, which is duemore » to the greater hydrophobicity of the surfactant/water interface within the pore. Proton diffusion proceeds by surface transport along exposed hydrophobic pockets at the surfactant/water interface and depends on the continuity of hydronium–water hydrogen bond networks. At the bilayer surface, there is a reduced fraction of the “Zundel” intermediates that are central to the Grotthuss transport mechanism, whereas the fraction of these species within the bilayer pore is similar to that in bulk water. Our results demonstrate that the chemical nature of the confining interface, in addition to confinement length scale, is an important determiner of local proton transport in nanoconfined aqueous environments.« less

Selective Adsorption and Selective Transport Diffusion of CO2-CH4 Binary Mixture in Coal Ultramicropores.

PubMed

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.

Impact of a boron rich layer on minority carrier lifetime degradation in boron spin-on dopant diffused n-type crystalline silicon solar cells

NASA Astrophysics Data System (ADS)

Singha, Bandana; Singh Solanki, Chetan

2016-03-01

In the production of n-type crystalline silicon solar cells with boron diffused emitters, the formation of a boron rich layer (BRL) is a common phenomenon and is largely responsible for bulk lifetime degradation. The phenomenon of BRL formation during diffusion of boron spin-on dopant and its impact on bulk lifetime degradation are investigated in this work. The BRL formed beneath the borosilicate glass layer has thicknesses varying from 10 nm-150 nm depending on the diffusion conditions. The effective and bulk minority carrier lifetimes, measured with Al2O3 deposited layers and a quinhydron-methanol solution, show that carrier lifetime degradation is proportional to the BRL thicknesses and their surface recombination velocities. The controlled diffusion processes and different oxidation techniques used in this work can partially reduce the BRL thickness and improve carrier lifetime by more than 10%. But for BRL thicknesses higher than 50 nm, different etching techniques further lower the carrier lifetime and the degradation in the device cannot be recovered.

Morphological characterization of microspheres, films and implants prepared from poly(lactide-co-glycolide) and ABA triblock copolymers: is the erosion controlled by degradation, swelling or diffusion?

PubMed

Witt, C; Kissel, T

2001-05-01

Erosion of biodegradable parenteral delivery systems (PDS) based on ABA copolymers consisting of poly(L-lactide-co-glycolide) (PLGA) A-blocks attached to polyethylene oxide (PEO) B-blocks, or PLGA is important for the release of macromolecular drugs. The degradation behavior of four types of PDS, namely extruded rods, tablets, films and microspheres, was studied with respect to molecular weight, mass, polymer composition and shape and microstructure of the PDS. For each device the onset time of bulk erosion (t(on)) and the apparent rate of mass loss (k(app)) were calculated. In the case of PLGA, the t(on) was 16.2 days for microspheres, 19.2 days for films and 30.1 days for cylindrical implants and tablets. The k(app) was 0.04 days(-1) for microspheres, 0.09 days(-1) for films, 0.11 days(-1) for implants and 0.10 days(-1) for tablets. The degradation rates were in the same range irrespective of the geometry and the micrographs of eroding PDS demonstrated pore formation; therefore, a complex pore diffusion mechanism seems to control the erosion of PLGA devices. In contrast, PDS based on ABA copolymers showed swelling, followed by a parallel process of molecular weight degradation and polymer erosion, independent of the geometry. The contact angles of ABA films increased either with decreasing PEO content or with increasing chain length of the PEO B-blocks. In summary, the insertion of a hydrophilic B-block leads to an erosion controlled by degradation of ABA copolymers, whereas for PLGA a complex pore diffusion of degradation products controls the rate of bulk erosion.

A new approach to the problem of bulk-mediated surface diffusion.

PubMed

Berezhkovskii, Alexander M; Dagdug, Leonardo; Bezrukov, Sergey M

2015-08-28

This paper is devoted to bulk-mediated surface diffusion of a particle which can diffuse both on a flat surface and in the bulk layer above the surface. It is assumed that the particle is on the surface initially (at t = 0) and at time t, while in between it may escape from the surface and come back any number of times. We propose a new approach to the problem, which reduces its solution to that of a two-state problem of the particle transitions between the surface and the bulk layer, focusing on the cumulative residence times spent by the particle in the two states. These times are random variables, the sum of which is equal to the total observation time t. The advantage of the proposed approach is that it allows for a simple exact analytical solution for the double Laplace transform of the conditional probability density of the cumulative residence time spent on the surface by the particle observed for time t. This solution is used to find the Laplace transform of the particle mean square displacement and to analyze the peculiarities of its time behavior over the entire range of time. We also establish a relation between the double Laplace transform of the conditional probability density and the Fourier-Laplace transform of the particle propagator over the surface. The proposed approach treats the cases of both finite and infinite bulk layer thicknesses (where bulk-mediated surface diffusion is normal and anomalous at asymptotically long times, respectively) on equal footing.

Annihilating vacancies via dynamic reflection and emission of interstitials in nano-crystal tungsten

NASA Astrophysics Data System (ADS)

Li, Xiangyan; Duan, Guohua; Xu, Yichun; Zhang, Yange; Liu, Wei; Liu, C. S.; Liang, Yunfeng; Chen, Jun-Ling; Luo, G.-N.

2017-11-01

Radiation damage not only seriously degrades the mechanical properties of tungsten (W) but also enhances hydrogen retention in the material. Introducing a large amount of defect sinks, e.g. grain boundaries (GBs) is an effective method for improving radiation-resistance of W. However, the mechanism by which the vacancies are dynamically annihilated at long timescale in nano-crystal W is still not clear. The dynamic picture for eliminating vacancies with single interstitials and small interstitial-clusters has been investigated by combining molecular dynamics, molecular statics and object Kinetic Monte Carlo methods. On one hand, the annihilation of bulk vacancies was enhanced due to the reflection of an interstitial-cluster of parallel ≤ft< 1 1 1 \\right> crowdions by the GB. The interstitial-cluster was observed to be reflected back into the grain interior when approaching a locally dense GB region. Near this region, the energy landscape for the interstitial was featured by a shoulder, different to the decreasing energy landscape of the interstitial near a locally loose region as indicative of the sink role of the GB. The bulk vacancy on the reflection path was annihilated. On the other hand, the dynamic interstitial emission efficiently anneals bulk vacancies. The single interstitial trapped at the GB firstly moved along the GB quickly and clustered to be the di-interstitial therein, reducing its mobility to a value comparable to that that for bulk vacancy diffusion. Then, the bulk vacancy was recombined via the coupled motion of the di-interstitial along the GB, the diffusion of the vacancy towards the GB and the accompanying interstitial emission. These results suggest that GBs play an efficient role in improving radiation-tolerance of nano-crystal W via reflecting highly-mobile interstitials and interstitial-clusters into the bulk and annihilating bulk vacancies, and via complex coupling of in-boundary interstitial diffusion, clustering of the interstitial and vacancy diffusion in the bulk.

Bulk and contact resistances of gas diffusion layers in proton exchange membrane fuel cells

NASA Astrophysics Data System (ADS)

Ye, Donghao; Gauthier, Eric; Benziger, Jay B.; Pan, Mu

2014-06-01

A multi-electrode probe is employed to distinguish the bulk and contact resistances of the catalyst layer (CL) and the gas diffusion layer (GDL) with the bipolar plate (BPP). Resistances are compared for Vulcan carbon catalyst layers (CL), carbon paper and carbon cloth GDL materials, and GDLs with microporous layers (MPL). The Vulcan carbon catalyst layer bulk resistance is 100 times greater than the bulk resistance of carbon paper GDL (Toray TG-H-120). Carbon cloth (CCWP) has bulk and contact resistances twice those of carbon paper. Compression of the GDL decreases the GDL contact resistance, but has little effect on the bulk resistance. Treatment of the GDL with polytetrafluoroethylene (PTFE) increases the contact resistance, but has little effect on the bulk resistance. A microporous layer (MPL) added to the GDL decreases the contact resistance, but has little effect on the bulk resistance. An equivalent circuit model shows that for channels less than 1 mm wide the contact resistance is the major source of electronic resistance and is about 10% of the total ohmic resistance associated with the membrane electrode assembly.

Solid-state diffusion-controlled growth of the phases in the Au-Sn system

NASA Astrophysics Data System (ADS)

Baheti, Varun A.; Kashyap, Sanjay; Kumar, Praveen; Chattopadhyay, Kamanio; Paul, Aloke

2018-01-01

The solid state diffusion-controlled growth of the phases is studied for the Au-Sn system in the range of room temperature to 200 °C using bulk and electroplated diffusion couples. The number of product phases in the interdiffusion zone decreases with the decrease in annealing temperature. These phases grow with significantly high rates even at the room temperature. The growth rate of the AuSn4 phase is observed to be higher in the case of electroplated diffusion couple because of the relatively small grains and hence high contribution of the grain boundary diffusion when compared to the bulk diffusion couple. The diffraction pattern analysis indicates the same equilibrium crystal structure of the phases in these two types of diffusion couples. The analysis in the AuSn4 phase relating the estimated tracer diffusion coefficients with grain size, crystal structure, the homologous temperature of experiments and the concept of the sublattice diffusion mechanism in the intermetallic compounds indicate that Au diffuses mainly via the grain boundaries, whereas Sn diffuses via both the grain boundaries and the lattice.

Nonlinear optical susceptibilities in the diffusion modified AlxGa1-xN/GaN single quantum well

NASA Astrophysics Data System (ADS)

Das, T.; Panda, S.; Panda, B. K.

2018-05-01

Under thermal treatment of the post growth AlGaN/GaN single quantum well, the diffusion of Al and Ga atoms across the interface is expected to form the diffusion modified quantum well with diffusion length as a quantitative parameter for diffusion. The modification of confining potential and position-dependent effective mass in the quantum well due to diffusion is calculated taking the Fick's law. The built-in electric field which arises from spontaneous and piezoelectric polarizations in the wurtzite structure is included in the effective mass equation. The electronic states are calculated from the effective mass equation using the finite difference method for several diffusion lengths. Since the effective well width decreases with increasing diffusion length, the energy levels increase with it. The intersubband energy spacing in the conduction band decreases with diffusion length due to built-in electric field and reduction of effective well width. The linear susceptibility for first-order and the nonlinear second-order and third-order susceptibilities are calculated using the compact density matrix approach taking only two levels. The calculated susceptibilities are red shifted with increase in diffusion lengths due to decrease in intersubband energy spacing.

Redox-stratification controlled biofilm (ReSCoBi) for completely autotrophic nitrogen removal: the effect of co- versus counter-diffusion on reactor performance.

PubMed

Terada, Akihiko; Lackner, Susanne; Tsuneda, Satoshi; Smets, Barth F

2007-05-01

A multi-population biofilm model for completely autotrophic nitrogen removal was developed and implemented in the simulation program AQUASIM to corroborate the concept of a redox-stratification controlled biofilm (ReSCoBi). The model considers both counter- and co-diffusion biofilm geometries. In the counter-diffusion biofilm, oxygen is supplied through a gas-permeable membrane that supports the biofilm while ammonia (NH(4)(+)) is supplied from the bulk liquid. On the contrary, in the co-diffusion biofilm, both oxygen and NH(4)(+) are supplied from the bulk liquid. Results of the model revealed a clear stratification of microbial activities in both of the biofilms, the resulting chemical profiles, and the obvious effect of the relative surface loadings of oxygen and NH(4)(+) (J(O(2))/J(NH(4)(+))) on the reactor performances. Steady-state biofilm thickness had a significant but different effect on T-N removal for co- and counter-diffusion biofilms: the removal efficiency in the counter-diffusion biofilm geometry was superior to that in the co-diffusion counterpart, within the range of 450-1,400 microm; however, the efficiency deteriorated with a further increase in biofilm thickness, probably because of diffusion limitation of NH(4)(+). Under conditions of oxygen excess (J(O(2))/J(NH(4)(+)) > 3.98), almost all NH(4)(+) was consumed by aerobic ammonia oxidation in the co-diffusion biofilm, leading to poor performance, while in the counter-diffusion biofilm, T-N removal efficiency was maintained because of the physical location of anaerobic ammonium oxidizers near the bulk liquid. These results clearly reveal that counter-diffusion biofilms have a wider application range for autotrophic T-N removal than co-diffusion biofilms. (c) 2006 Wiley Periodicals, Inc.

Near Field Imaging of Gallium Nitride Nanowires for Characterization of Minority Carrier Diffusion

DTIC Science & Technology

2009-12-01

diffusion length in nanowires is critical to potential applications in solar cells , spectroscopic sensing, and/or lasers and light emitting diodes (LED...technique has been successfully demonstrated with thin film solar cell materials [4, 5]. In these experiments, the diffusion length was measured using a...minority carrier diffusion length . This technique has been used in the near-field collection mode to image the diffusion of holes in n-type GaN

Investigation of oxygen self-diffusion in PuO 2 by combining molecular dynamics with thermodynamic calculations

DOE PAGES

Saltas, V.; Chroneos, A.; Cooper, Michael William D.; ...

2016-01-01

In the present work, the defect properties of oxygen self-diffusion in PuO 2 are investigated over a wide temperature (300–1900 K) and pressure (0–10 GPa) range, by combining molecular dynamics simulations and thermodynamic calculations. Based on the well-established cBΩ thermodynamic model which connects the activation Gibbs free energy of diffusion with the bulk elastic and expansion properties, various point defect parameters such as activation enthalpy, activation entropy, and activation volume were calculated as a function of T and P. Molecular dynamics calculations provided the necessary bulk properties for the proper implementation of the thermodynamic model, in the lack of anymore » relevant experimental data. The estimated compressibility and the thermal expansion coefficient of activation volume are found to be more than one order of magnitude greater than the corresponding values of the bulk plutonia. As a result, the diffusion mechanism is discussed in the context of the temperature and pressure dependence of the activation volume.« less

Formation of VP-Zn complexes in bulk InP(Zn) by migration of P vacancies from the (110) surface

NASA Astrophysics Data System (ADS)

Slotte, J.; Saarinen, K.; Ebert, Ph.

2006-05-01

We apply a combination of positron annihilation spectroscopy and scanning tunneling microscopy to show that thermally generated P vacancies diffuse from the InP surface toward the bulk. The defect observed in the bulk can be identified as a complex consisting of a P vacancy and a Zn impurity. We infer that this pair is formed when the diffusing positive P vacancy is trapped at the Zn dopant. A rough estimate for the migration energy of the P vacancy results in a value of 1.3eV .

The influence of the surface composition of mixed monolayer films on the evaporation coefficient of water.

PubMed

Miles, Rachael E H; Davies, James F; Reid, Jonathan P

2016-07-20

We explore the dependence of the evaporation coefficient of water from aqueous droplets on the composition of a surface film, considering in particular the influence of monolayer mixed component films on the evaporative mass flux. Measurements with binary component films formed from long chain alcohols, specifically tridecanol (C13H27OH) and pentadecanol (C15H31OH), and tetradecanol (C14H29OH) and hexadecanol (C16H33OH), show that the evaporation coefficient is dependent on the mole fractions of the two components forming the monolayer film. Immediately at the point of film formation and commensurate reduction in droplet evaporation rate, the evaporation coefficient is equal to a mole fraction weighted average of the evaporation coefficients through the equivalent single component films. As a droplet continues to diminish in surface area with continued loss of water, the more-soluble, shorter alkyl chain component preferentially partitions into the droplet bulk with the evaporation coefficient tending towards that through a single component film formed simply from the less-soluble, longer chain alcohol. We also show that the addition of a long chain alcohol to an aqueous-sucrose droplet can facilitate control over the degree of dehydration achieved during evaporation. After undergoing rapid gas-phase diffusion limited water evaporation, binary aqueous-sucrose droplets show a continued slow evaporative flux that is limited by slow diffusional mass transport within the particle bulk due to the rapidly increasing particle viscosity and strong concentration gradients that are established. The addition of a long chain alcohol to the droplet is shown to slow the initial rate of water loss, leading to a droplet composition that remains more homogeneous for a longer period of time. When the sucrose concentration has achieved a sufficiently high value, and the diffusion constant of water has decreased accordingly so that bulk phase diffusion arrest occurs in the monolayer coated particle, the droplet is found to have lost a greater proportion of its initial water content. A greater degree of slowing in the evaporative flux can be achieved by increasing the chain length of the surface active alcohol, leading to a greater degree of dehydration.

SIMS study of oxygen diffusion in monoclinic HfO2

NASA Astrophysics Data System (ADS)

Mueller, Michael P.; De Souza, Roger A.

2018-01-01

The diffusion of oxygen in dense ceramics of monoclinic HfO2 was studied by means of (18O/16O) isotope exchange annealing and subsequent determination of isotope depth profiles by Secondary Ion Mass Spectrometry. Anneals were performed in the temperature range of 573 ≤T /K ≤ 973 at an oxygen partial pressure of p O2=200 mbar . All measured isotope profiles exhibited two features: the first feature, closer to the surface, was attributed mainly to slow oxygen diffusion in an impurity silicate phase; the second feature, deeper in the sample, was attributed to oxygen diffusion in bulk monoclinic HfO2 . The activation enthalpy of oxygen tracer diffusion in bulk HfO2 was found to be ΔHD∗≈0.5 eV .

Resolving ultrafast exciton migration in organic solids at the nanoscale.

PubMed

Penwell, Samuel B; Ginsberg, Lucas D S; Noriega, Rodrigo; Ginsberg, Naomi S

2017-11-01

Effectiveness of molecular-based light harvesting relies on transport of excitons to charge-transfer sites. Measuring exciton migration, however, has been challenging because of the mismatch between nanoscale migration lengths and the diffraction limit. Instead of using bulk substrate quenching methods, here we define quenching boundaries all-optically with sub-diffraction resolution, thus characterizing spatiotemporal exciton migration on its native nanometre and picosecond scales. By transforming stimulated emission depletion microscopy into a time-resolved ultrafast approach, we measure a 16-nm migration length in poly(2,5-di(hexyloxy)cyanoterephthalylidene) conjugated polymer films. Combined with Monte Carlo exciton hopping simulations, we show that migration in these films is essentially diffusive because intrinsic chromophore energetic disorder is comparable to chromophore inhomogeneous broadening. Our approach will enable previously unattainable correlation of local material structure to exciton migration character, applicable not only to photovoltaic or display-destined organic semiconductors but also to explaining the quintessential exciton migration exhibited in photosynthesis.

A Theoretical Study of Bulk and Surface Diffusion Processes for Semiconductor Materials Using First Principles Calculations

NASA Astrophysics Data System (ADS)

Roehl, Jason L.

Diffusion of point defects on crystalline surfaces and in their bulk is an important and ubiquitous phenomenon affecting film quality, electronic properties and device functionality. A complete understanding of these diffusion processes enables one to predict and then control those processes. Such understanding includes knowledge of the structural, energetic and electronic properties of these native and non-native point defect diffusion processes. Direct experimental observation of the phenomenon is difficult and microscopic theories of diffusion mechanisms and pathways abound. Thus, knowing the nature of diffusion processes, of specific point defects in given materials, has been a challenging task for analytical theory as well as experiment. The recent advances in computing technology have been a catalyst for the rise of a third mode of investigation. The advent of tremendous computing power, breakthroughs in algorithmic development in computational applications of electronic density functional theory now enables direct computation of the diffusion process. This thesis demonstrates such a method applied to several different examples of point defect diffusion on the (001) surface of gallium arsenide (GaAs) and the bulk of cadmium telluride (CdTe) and cadmium sulfide (CdS). All results presented in this work are ab initio, total-energy pseudopotential calculations within the local density approximation to density-functional theory. Single particle wavefunctions were expanded in a plane-wave basis and reciprocal space k-point sampling was achieved by Monkhorst-Pack generated k-point grids. Both surface and bulk computations employed a supercell approach using periodic boundary conditions. Ga adatom adsorption and diffusion processes were studied on two reconstructions of the GaAs(001) surface including the c(4x4) and c(4x4)-heterodimer surface reconstructions. On the GaAs(001)- c(4x4) surface reconstruction, two distinct sets of minima and transition sites were discovered for a Ga adatom relaxing from heights of 3 and 0.5 A from the surface. These two sets show significant differences in the interaction of the Ga adatom with surface As dimers and an electronic signature of the differences in this interaction was identified. The energetic barriers to diffusion were computed between various adsorption sites. Diffusion profiles for native Cd and S, adatom and vacancy, and non-native interstitial adatoms of Te, Cu and Cl were investigated in bulk wurtzite CdS. The interstitial diffusion paths considered in this work were chosen parallel to c-axis as it represents the path encountered by defects diffusing from the CdTe layer. Because of the lattice mismatch between zinc-blende CdTe and hexagonal wurtzite CdS, the c-axis in CdS is normal to the CdTe interface. The global minimum and maximum energy positions in the bulk unit cell vary for different diffusing species. This results in a significant variation, in the bonding configurations and associated strain energies of different extrema positions along the diffusion paths for various defects. The diffusion barriers range from a low of 0.42 eV for an S interstitial to a high of 2.18 eV for a S vacancy. The computed 0.66 eV barrier for a Cu interstitial is in good agreement with experimental values in the range of 0.58 - 0.96 eV reported in the literature. There exists an electronic signature in the local density of states for the s- and d-states of the Cu interstitial at the global maximum and global minimum energy position. The work presented in this thesis is an investigation into diffusion processes for semiconductor bulk and surfaces. The work provides information about these processes at a level of control unavailable experimentally giving an elaborate description into physical and electronic properties associated with diffusion at its most basic level. Not only does this work provide information about GaAs, CdTe and CdS, it is intended to contribute to a foundation of knowledge that can be extended to other systems to expand our overall understanding into the diffusion process. (Abstract shortened by UMI.)

Measurement of minority carrier diffusion lengths in GaAs nanowires by a nanoprobe technique

DOE Office of Scientific and Technical Information (OSTI.GOV)

Darbandi, A.; Watkins, S. P., E-mail: simonw@sfu.ca

Minority carrier diffusion lengths in both p-type and n-type GaAs nanowires were studied using electron beam induced current by means of a nanoprobe technique without lithographic processing. The diffusion lengths were determined for Au/GaAs rectifying junctions as well as axial p-n junctions. By incorporating a thin lattice-matched InGaP passivating shell, a 2-fold enhancement in the minority carrier diffusion lengths and one order of magnitude reduction in the surface recombination velocity were achieved.

Investigation of diffusion length distribution on polycrystalline silicon wafers via photoluminescence methods

PubMed Central

Lou, Shishu; Zhu, Huishi; Hu, Shaoxu; Zhao, Chunhua; Han, Peide

2015-01-01

Characterization of the diffusion length of solar cells in space has been widely studied using various methods, but few studies have focused on a fast, simple way to obtain the quantified diffusion length distribution on a silicon wafer. In this work, we present two different facile methods of doing this by fitting photoluminescence images taken in two different wavelength ranges or from different sides. These methods, which are based on measuring the ratio of two photoluminescence images, yield absolute values of the diffusion length and are less sensitive to the inhomogeneity of the incident laser beam. A theoretical simulation and experimental demonstration of this method are presented. The diffusion length distributions on a polycrystalline silicon wafer obtained by the two methods show good agreement. PMID:26364565

Far-field analysis of coupled bulk and boundary layer diffusion toward an ion channel entrance.

PubMed Central

Schumaker, M F; Kentler, C J

1998-01-01

We present a far-field analysis of ion diffusion toward a channel embedded in a membrane with a fixed charge density. The Smoluchowski equation, which represents the 3D problem, is approximated by a system of coupled three- and two-dimensional diffusions. The 2D diffusion models the quasi-two-dimensional diffusion of ions in a boundary layer in which the electrical potential interaction with the membrane surface charge is important. The 3D diffusion models ion transport in the bulk region outside the boundary layer. Analytical expressions for concentration and flux are developed that are accurate far from the channel entrance. These provide boundary conditions for a numerical solution of the problem. Our results are used to calculate far-field ion flows corresponding to experiments of Bell and Miller (Biophys. J. 45:279, 1984). PMID:9591651

Diffusion of aqueous solutions of ionic, zwitterionic, and polar solutes

NASA Astrophysics Data System (ADS)

Teng, Xiaojing; Huang, Qi; Dharmawardhana, Chamila Chathuranga; Ichiye, Toshiko

2018-06-01

The properties of aqueous solutions of ionic, zwitterionic, and polar solutes are of interest to many fields. For instance, one of the many anomalous properties of aqueous solutions is the behavior of water diffusion in different monovalent salt solutions. In addition, solutes can affect the stabilities of macromolecules such as proteins in aqueous solution. Here, the diffusivities of aqueous solutions of sodium chloride, potassium chloride, tri-methylamine oxide (TMAO), urea, and TMAO-urea are examined in molecular dynamics simulations. The decrease in the diffusivity of water with the concentration of simple ions and urea can be described by a simple model in which the water molecules hydrogen bonded to the solutes are considered to diffuse at the same rate as the solutes, while the remainder of the water molecules are considered to be bulk and diffuse at almost the same rate as pure water. On the other hand, the decrease in the diffusivity of water with the concentration of TMAO is apparently affected by a decrease in the diffusion rate of the bulk water molecules in addition to the decrease due to the water molecules hydrogen bonded to TMAO. In other words, TMAO enhances the viscosity of water, while urea barely affects it. Overall, this separation of water molecules into those that are hydrogen bonded to solute and those that are bulk can provide a useful means of understanding the short- and long-range effects of solutes on water.

Study of water diffusion on single-supported bilayer lipid membranes by quasielastic neutron scattering

NASA Astrophysics Data System (ADS)

Bai, M.; Miskowiec, A.; Hansen, F. Y.; Taub, H.; Jenkins, T.; Tyagi, M.; Diallo, S. O.; Mamontov, E.; Herwig, K. W.; Wang, S.-K.

2012-05-01

High-energy-resolution quasielastic neutron scattering has been used to elucidate the diffusion of water molecules in proximity to single bilayer lipid membranes supported on a silicon substrate. By varying sample temperature, level of hydration, and deuteration, we identify three different types of diffusive water motion: bulk-like, confined, and bound. The motion of bulk-like and confined water molecules is fast compared to those bound to the lipid head groups (7-10 H2O molecules per lipid), which move on the same nanosecond time scale as H atoms within the lipid molecules.

Magnons and Phonons Optically Driven out of Local Equilibrium in a Magnetic Insulator.

PubMed

An, Kyongmo; Olsson, Kevin S; Weathers, Annie; Sullivan, Sean; Chen, Xi; Li, Xiang; Marshall, Luke G; Ma, Xin; Klimovich, Nikita; Zhou, Jianshi; Shi, Li; Li, Xiaoqin

2016-09-02

The coupling and possible nonequilibrium between magnons and other energy carriers have been used to explain several recently discovered thermally driven spin transport and energy conversion phenomena. Here, we report experiments in which local nonequilibrium between magnons and phonons in a single crystalline bulk magnetic insulator, Y_{3}Fe_{5}O_{12}, has been created optically within a focused laser spot and probed directly via micro-Brillouin light scattering. Through analyzing the deviation in the magnon number density from the local equilibrium value, we obtain the diffusion length of thermal magnons. By explicitly establishing and observing local nonequilibrium between magnons and phonons, our studies represent an important step toward a quantitative understanding of various spin-heat coupling phenomena.

Two-dimensional numerical model for the high electron mobility transistor

NASA Astrophysics Data System (ADS)

Loret, Dany

1987-11-01

A two-dimensional numerical drift-diffusion model for the High Electron Mobility Transistor (HEMT) is presented. Special attention is paid to the modeling of the current flow over the heterojunction. A finite difference scheme is used to solve the equations, and a variable mesh spacing was implemented to cope with the strong variations of functions near the heterojunction. Simulation results are compared to experimental data for a 0.7 μm gate length device. Small-signal transconductances and cut-off frequency obtained from the 2-D model agree well with the experimental values from S-parameter measurements. It is shown that the numerical models give good insight into device behaviour, including important parasitic effects such as electron injection into the bulk GaAs.

The effect of processing parameters during heat treatment of bulk high-T(sub c) superconductors

NASA Astrophysics Data System (ADS)

Cha, Y. S.; Dorris, S. E.; Hull, J. R.; Poeppel, R. B.

1991-04-01

Plastic extrusion is a promising method for producing the long lengths of high-Tc superconductor that will be necessary to meet many potential applications. A crucial phase of the extrusion method is removal of organic constituents. Incomplete removal can leave residual carbon at grain boundaries, which can adversely affect the superconducting properties, whereas excessively rapid removal of the organics can cause the extruded superconductor to disintegrate completely. In this paper, we analyze the effects of the following aspects of organics removal, as they apply to the firing of extruded YBa2Cu3O(x) coils: (1) total pressure in the furnace, (2) oxygen flow, (3) heat conduction, and (4) diffusion of volatile components during removal of organics.

Impact of extended defects on recombination in CdTe heterostructures grown by molecular beam epitaxy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zaunbrecher, Katherine N.; National Renewable Energy Laboratory, Golden, Colorado 80401; Kuciauskas, Darius

Heterostructures with CdTe and CdTe{sub 1-x}Se{sub x} (x ∼ 0.01) absorbers between two wider-band-gap Cd{sub 1-x}Mg{sub x}Te barriers (x ∼ 0.25–0.3) were grown by molecular beam epitaxy to study carrier generation and recombination in bulk materials with passivated interfaces. Using a combination of confocal photoluminescence (PL), time-resolved PL, and low-temperature PL emission spectroscopy, two extended defect types were identified and the impact of these defects on charge-carrier recombination was analyzed. The dominant defects identified by confocal PL were dislocations in samples grown on (211)B CdTe substrates and crystallographic twinning-related defects in samples on (100)-oriented InSb substrates. Low-temperature PL shows that twin-related defects have amore » zero-phonon energy of 1.460 eV and a Huang-Rhys factor of 1.50, while dislocation-dominated samples have a 1.473-eV zero-phonon energy and a Huang-Rhys factor of 1.22. The charge carrier diffusion length near both types of defects is ∼6 μm, suggesting that recombination is limited by diffusion dynamics. For heterostructures with a low concentration of extended defects, the bulk lifetime was determined to be 2.2 μs with an interface recombination velocity of 160 cm/s and an estimated radiative lifetime of 91 μs.« less

Determination of axial and lateral exciton diffusion length in GaN by electron energy dependent cathodoluminescence

NASA Astrophysics Data System (ADS)

Hocker, Matthias; Maier, Pascal; Jerg, Lisa; Tischer, Ingo; Neusser, Gregor; Kranz, Christine; Pristovsek, Markus; Humphreys, Colin J.; Leute, Robert A. R.; Heinz, Dominik; Rettig, Oliver; Scholz, Ferdinand; Thonke, Klaus

2016-08-01

We demonstrate the application of low-temperature cathodoluminescence (CL) with high lateral, depth, and spectral resolution to determine both the lateral (i.e., perpendicular to the incident primary electron beam) and axial (i.e., parallel to the electron beam) diffusion length of excitons in semiconductor materials. The lateral diffusion length in GaN is investigated by the decrease of the GaN-related luminescence signal when approaching an interface to Ga(In)N based quantum well stripes. The axial diffusion length in GaN is evaluated from a comparison of the results of depth-resolved CL spectroscopy (DRCLS) measurements with predictions from Monte Carlo simulations on the size and shape of the excitation volume. The lateral diffusion length was found to be (95 ± 40) nm for nominally undoped GaN, and the axial exciton diffusion length was determined to be (150 ± 25) nm. The application of the DRCLS method is also presented on a semipolar (11 2 ¯ 2 ) sample, resulting in a value of (70 ± 10) nm in p-type GaN.

Multiscale diffusion in the mitotic Drosophila melanogaster syncytial blastoderm

PubMed Central

Daniels, Brian R.; Rikhy, Richa; Renz, Malte; Dobrowsky, Terrence M.; Lippincott-Schwartz, Jennifer

2012-01-01

Despite the fundamental importance of diffusion for embryonic morphogen gradient formation in the early Drosophila melanogaster embryo, there remains controversy regarding both the extent and the rate of diffusion of well-characterized morphogens. Furthermore, the recent observation of diffusional “compartmentalization” has suggested that diffusion may in fact be nonideal and mediated by an as-yet-unidentified mechanism. Here, we characterize the effects of the geometry of the early syncytial Drosophila embryo on the effective diffusivity of cytoplasmic proteins. Our results demonstrate that the presence of transient mitotic membrane furrows results in a multiscale diffusion effect that has a significant impact on effective diffusion rates across the embryo. Using a combination of live-cell experiments and computational modeling, we characterize these effects and relate effective bulk diffusion rates to instantaneous diffusion coefficients throughout the syncytial blastoderm nuclear cycle phase of the early embryo. This multiscale effect may be related to the effect of interphase nuclei on effective diffusion, and thus we propose that an as-yet-unidentified role of syncytial membrane furrows is to temporally regulate bulk embryonic diffusion rates to balance the multiscale effect of interphase nuclei, which ultimately stabilizes the shapes of various morphogen gradients. PMID:22592793

Length distributions of Au-catalyzed III-V nanowires in different regimes of the diffusion-induced growth

NASA Astrophysics Data System (ADS)

Berdnikov, Y.; Zhiglinsky, A. A.; Rylkova, M. V.; Dubrovskii, V. G.

2017-11-01

We present a model for kinetic broadening effects on the length distributions of Au-catalyzed III-V nanowires obtained in the growth regime with adatom diffusion from the substrate and the nanowire sidewalls to the top. We observe three different regimes for the length distribution evolution with time. For short growth times, the length distribution is sub-Poissonian, converting to broader than Poissonian with increasing the mean length above a certain threshold value. After the diffusion flux from the nanowire sidewalls has stabilized, the length distribution variance increases linearly with the mean length, as in the Poissonian process.

Development of the morphology during functional stack build-up of P3HT:PCBM bulk heterojunction solar cells with inverted geometry.

PubMed

Wang, Weijia; Pröller, Stephan; Niedermeier, Martin A; Körstgens, Volker; Philipp, Martine; Su, Bo; Moseguí González, Daniel; Yu, Shun; Roth, Stephan V; Müller-Buschbaum, Peter

2015-01-14

Highly efficient poly(3-hexylthiophene-2,5-diyl) (P3HT):phenyl-C61-butyric acid methyl ester (PCBM) bulk heterojunction solar cells are achieved by using an inverted geometry. The development of the morphology is investigated as a function of the multilayer stack assembling during the inverted solar cell preparation. Atomic force microscopy is used to reveal the surface morphology of each stack, and the inner structure is probed with grazing incidence small-angle X-ray scattering. It is found that the smallest domain size of P3HT is introduced by replicating the fluorine-doped tin oxide structure underneath. The structure sizes of the P3HT:PCBM active layer are further optimized after thermal annealing. Compared to devices with standard geometry, the P3HT:PCBM layer in the inverted solar cells shows smaller domain sizes, which are much closer to the exciton diffusion length in the polymer. The decrease in domain sizes is identified as the main reason for the improvement of the device performance.

Scalable planar fabrication processes for chalcogenide-based topological insulators

NASA Astrophysics Data System (ADS)

Sharma, Peter; Henry, M. David; Douglas, Erica; Wiwi, Michael; Lima Sharma, Ana; Lewis, Rupert; Sugar, Joshua; Salehi, Maryam; Koirala, Nikesh; Oh, Seongshik

Surface currents in topological insulators are expected to have long spin diffusion lengths, which could lead to numerous applications. Experiments that show promising transport properties were conducted on exfoliated flakes from bulk material, thin films on substrates of limited dimensions, or bulk material, with limited yield. A planar thin film-based technology is needed to make topological insulator devices at scale and could also lead to new device designs. We address two problems related to fabricating chalcogenide-based topological insulator devices on 3'' wafers in the Sandia Microfabrication Facility using Bi2Te3 films. (2) Implantation damage and its subsequent mitigation through annealing is characterized. (2) The degradation in dielectric layers used to manipulate surface potential for elucidating topological surface state transport is characterized under different processing conditions. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under Contract No. DE-AC04-94AL85000. Funded by the Office of Naval Research (N0001416IP00098-0).

Effect of sample thickness on the extracted near-infrared bulk optical properties of Bacillus subtilis in liquid culture.

PubMed

Dzhongova, Elitsa; Harwood, Colin R; Thennadil, Suresh N

2011-11-01

In order to determine the bulk optical properties of a Bacillus subtilis culture during growth phase we investigated the effect of sample thickness on measurements taken with different measurement configurations, namely total diffuse reflectance and total diffuse transmittance. The bulk optical properties were extracted by inverting the measurements using the radiative transfer theory. While the relationship between reflectance and biomass changes with sample thickness and the intensity (absorbance) levels vary significantly for both reflectance and transmittance measurements, the extracted optical properties show consistent behavior in terms of both the relationship with biomass and magnitude. This observation indicates the potential of bulk optical properties for building models that could be more easily transferable compared to those built using raw measurements.

Investigation of the oxygen exchange mechanism on Pt|yttria stabilized zirconia at intermediate temperatures: Surface path versus bulk path

PubMed Central

Opitz, Alexander K.; Lutz, Alexander; Kubicek, Markus; Kubel, Frank; Hutter, Herbert; Fleig, Jürgen

2011-01-01

The oxygen exchange kinetics of platinum on yttria-stabilized zirconia (YSZ) was investigated by means of geometrically well-defined Pt microelectrodes. By variation of electrode size and temperature it was possible to separate two temperature regimes with different geometry dependencies of the polarization resistance. At higher temperatures (550–700 °C) an elementary step located close to the three phase boundary (TPB) with an activation energy of ∼1.6 eV was identified as rate limiting. At lower temperatures (300–400 °C) the rate limiting elementary step is related to the electrode area and exhibited a very low activation energy in the order of 0.2 eV. From these observations two parallel pathways for electrochemical oxygen exchange are concluded. The nature of these two elementary steps is discussed in terms of equivalent circuits. Two combinations of parallel rate limiting reaction steps are found to explain the observed geometry dependencies: (i) Diffusion through an impurity phase at the TPB in parallel to diffusion of oxygen through platinum – most likely along Pt grain boundaries – as area-related process. (ii) Co-limitation of oxygen diffusion along the Pt|YSZ interface and charge transfer at the interface with a short decay length of the corresponding transmission line (as TPB-related process) in parallel to oxygen diffusion through platinum. PMID:22210951

Diffusion length variation and proton damage coefficients for InP/In(x)Ga(1-x)As/GaAs solar cells

NASA Technical Reports Server (NTRS)

Jain, R. K.; Weinberg, I.; Flood, D. J.

1993-01-01

Indium phosphide solar cells are more radiation resistant than gallium arsenide and silicon solar cells, and their growth by heteroepitaxy offers additional advantages leading to the development of lighter, mechanically strong and cost-effective cells. Changes in heteroepitaxial InP cell efficiency under 0.5 and 3 MeV proton irradiations are explained by the variation in the minority-carrier diffusion length. The base diffusion length versus proton fluence is calculated by simulating the cell performance. The diffusion length damage coefficient K(L) is plotted as a function of proton fluence.

Measurement of N-Type 6H SiC Minority-Carrier Diffusion Lengths by Electron Bombardment of Schottky Barriers

NASA Technical Reports Server (NTRS)

Hubbard, S. M.; Tabib-Azar, M.; Balley, S.; Rybickid, G.; Neudeck, P.; Raffaelle, R.

2004-01-01

Minority-Carrier diffusion lengths of n-type 6H-SiC were measured using the electron-beam induced current (EBIC) technique. Experimental values of primary beam current, EBIC, and beam voltage were obtained for a variety of SIC samples. This data was used to calculate experimental diode efficiency vs. beam voltage curves. These curves were fit to theoretically calculated efficiency curves, and the diffusion length and metal layer thickness were extracted. The hole diffusion length in n-6H SiC ranged from 0.93 +/- 0.15 microns.

Photovoltaic characteristics of diffused P/+N bulk GaAs solar cells

NASA Technical Reports Server (NTRS)

Borrego, J. M.; Keeney, R. P.; Bhat, I. B.; Bhat, K. N.; Sundaram, L. G.; Ghandhi, S. K.

1982-01-01

The photovoltaic characteristics of P(+)N junction solar cells fabricated on bulk GaAs by an open tube diffusion technique are described in this paper.Spectral response measurements were analyzed in detail and compared to a computer simulation in order to determine important material parameters. It is projected that proper optimization of the cell parameters can increase the efficiency of the cells from 12.2 percent to close to 20 percent.

Glymphatic solute transport does not require bulk flow

PubMed Central

Asgari, Mahdi; de Zélicourt, Diane; Kurtcuoglu, Vartan

2016-01-01

Observations of fast transport of fluorescent tracers in mouse brains have led to the hypothesis of bulk water flow directed from arterial to venous paravascular spaces (PVS) through the cortical interstitium. At the same time, there is evidence for interstitial solute transport by diffusion rather than by directed bulk fluid motion. It has been shown that the two views may be consolidated by intracellular water flow through astrocyte networks combined with mainly diffusive extracellular transport of solutes. This requires the presence of a driving force that has not been determined to date, but for which arterial pulsation has been suggested as the origin. Here we show that arterial pulsation caused by pulse wave propagation is an unlikely origin of this hypothetical driving force. However, we further show that such pulsation may still lead to fast para-arterial solute transport through dispersion, that is, through the combined effect of local mixing and diffusion in the para-arterial space. PMID:27929105

Interstitial solute transport in 3D reconstructed neuropil occurs by diffusion rather than bulk flow.

PubMed

Holter, Karl Erik; Kehlet, Benjamin; Devor, Anna; Sejnowski, Terrence J; Dale, Anders M; Omholt, Stig W; Ottersen, Ole Petter; Nagelhus, Erlend Arnulf; Mardal, Kent-André; Pettersen, Klas H

2017-09-12

The brain lacks lymph vessels and must rely on other mechanisms for clearance of waste products, including amyloid [Formula: see text] that may form pathological aggregates if not effectively cleared. It has been proposed that flow of interstitial fluid through the brain's interstitial space provides a mechanism for waste clearance. Here we compute the permeability and simulate pressure-mediated bulk flow through 3D electron microscope (EM) reconstructions of interstitial space. The space was divided into sheets (i.e., space between two parallel membranes) and tunnels (where three or more membranes meet). Simulation results indicate that even for larger extracellular volume fractions than what is reported for sleep and for geometries with a high tunnel volume fraction, the permeability was too low to allow for any substantial bulk flow at physiological hydrostatic pressure gradients. For two different geometries with the same extracellular volume fraction the geometry with the most tunnel volume had [Formula: see text] higher permeability, but the bulk flow was still insignificant. These simulation results suggest that even large molecule solutes would be more easily cleared from the brain interstitium by diffusion than by bulk flow. Thus, diffusion within the interstitial space combined with advection along vessels is likely to substitute for the lymphatic drainage system in other organs.

Exciton delocalization incorporated drift-diffusion model for bulk-heterojunction organic solar cells

NASA Astrophysics Data System (ADS)

Wang, Zi Shuai; Sha, Wei E. I.; Choy, Wallace C. H.

2016-12-01

Modeling the charge-generation process is highly important to understand device physics and optimize power conversion efficiency of bulk-heterojunction organic solar cells (OSCs). Free carriers are generated by both ultrafast exciton delocalization and slow exciton diffusion and dissociation at the heterojunction interface. In this work, we developed a systematic numerical simulation to describe the charge-generation process by a modified drift-diffusion model. The transport, recombination, and collection of free carriers are incorporated to fully capture the device response. The theoretical results match well with the state-of-the-art high-performance organic solar cells. It is demonstrated that the increase of exciton delocalization ratio reduces the energy loss in the exciton diffusion-dissociation process, and thus, significantly improves the device efficiency, especially for the short-circuit current. By changing the exciton delocalization ratio, OSC performances are comprehensively investigated under the conditions of short-circuit and open-circuit. Particularly, bulk recombination dependent fill factor saturation is unveiled and understood. As a fundamental electrical analysis of the delocalization mechanism, our work is important to understand and optimize the high-performance OSCs.

From Coating to Dopant: How the Transition Metal Composition Affects Alumina Coatings on Ni-Rich Cathodes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Han, Binghong; Key, Baris; Lapidus, Saul H.

Surface alumina coatings have been shown to be an effective way to improve the stability and cyclability of cathode materials. However, a detailed understanding of the relationship between the surface coatings and the bulk layered oxides is needed to better define the critical cathode–electrolyte interface. In this work, we systematically studied the effect of the composition of Ni-rich LiNi xMn yCo 1–x–yO 2 (NMC) on the surface alumina coatings. Changing cathode composition from LiNi 0.5Mn 0.3Co 0.2O 2 (NMC532) to LiNi 0.6Mn 0.2Co 0.2O 2 (NMC622) and LiNi 0.8Mn 0.1Co 0.1O 2 (NMC811) was found to facilitate the diffusion ofmore » surface alumina into the bulk after high-temperature annealing. By use of a variety of spectroscopic techniques, Al was seen to have a high bulk compatibility with higher Ni/Co content, and low bulk compatibility was associated with Mn in the transition metal layer. It was also noted that the cathode composition affected the observed morphology and surface chemistry of the coated material, which has an effect on electrochemical cycling. The presence of a high surface Li concentration and strong alumina diffusion into the bulk led to a smoother surface coating on NMC811 with no excess alumina aggregated on the surface. Structural characterization of pristine NMC particles also suggests surface Co segregation, which may act to mediate the diffusion of the Al from the surface to the bulk. The diffusion of Al into the bulk was found to be detrimental to the protection function of surface coatings leading to poor overall cyclability, indicating the importance of compatibility between surface coatings and bulk oxides on the electrochemical performance of coated cathode materials.In conclusion, these results are important in developing a better coating method for synthesis of next-generation cathode materials for lithium-ion batteries.« less

From Coating to Dopant: How the Transition Metal Composition Affects Alumina Coatings on Ni-Rich Cathodes

DOE PAGES

Han, Binghong; Key, Baris; Lapidus, Saul H.; ...

2017-11-01

Surface alumina coatings have been shown to be an effective way to improve the stability and cyclability of cathode materials. However, a detailed understanding of the relationship between the surface coatings and the bulk layered oxides is needed to better define the critical cathode–electrolyte interface. In this work, we systematically studied the effect of the composition of Ni-rich LiNi xMn yCo 1–x–yO 2 (NMC) on the surface alumina coatings. Changing cathode composition from LiNi 0.5Mn 0.3Co 0.2O 2 (NMC532) to LiNi 0.6Mn 0.2Co 0.2O 2 (NMC622) and LiNi 0.8Mn 0.1Co 0.1O 2 (NMC811) was found to facilitate the diffusion ofmore » surface alumina into the bulk after high-temperature annealing. By use of a variety of spectroscopic techniques, Al was seen to have a high bulk compatibility with higher Ni/Co content, and low bulk compatibility was associated with Mn in the transition metal layer. It was also noted that the cathode composition affected the observed morphology and surface chemistry of the coated material, which has an effect on electrochemical cycling. The presence of a high surface Li concentration and strong alumina diffusion into the bulk led to a smoother surface coating on NMC811 with no excess alumina aggregated on the surface. Structural characterization of pristine NMC particles also suggests surface Co segregation, which may act to mediate the diffusion of the Al from the surface to the bulk. The diffusion of Al into the bulk was found to be detrimental to the protection function of surface coatings leading to poor overall cyclability, indicating the importance of compatibility between surface coatings and bulk oxides on the electrochemical performance of coated cathode materials.In conclusion, these results are important in developing a better coating method for synthesis of next-generation cathode materials for lithium-ion batteries.« less

A three-scale model for ionic solute transport in swelling clays incorporating ion-ion correlation effects

NASA Astrophysics Data System (ADS)

Le, Tien Dung; Moyne, Christian; Murad, Marcio A.

2015-01-01

A new three-scale model is proposed to describe the movement of ionic species of different valences in swelling clays characterized by three separate length scales (nano, micro, and macro) and two levels of porosity (nano- and micropores). At the finest (nano) scale the medium is treated as charged clay particles saturated by aqueous electrolyte solution containing monovalent and divalent ions forming the electrical double layer. A new constitutive law is constructed for the disjoining pressure based on the numerical resolution of non-local problem at the nanoscale which, in contrast to the Poisson-Boltzmann theory for point charge ions, is capable of capturing the short-range interactions between the ions due to their finite size. At the intermediate scale (microscale), the two-phase homogenized particle/electrolyte solution system is represented by swollen clay clusters (or aggregates) with the nanoscale disjoining pressure incorporated in a modified form of Terzaghi's effective principle. At the macroscale, the electro-chemical-mechanical couplings within clay clusters is homogenized with the ion transport in the bulk fluid lying in the micro pores. The resultant macroscopic picture is governed by a three-scale model wherein ion transport takes place in the bulk solution strongly coupled with the mechanics of the clay clusters which play the role of sources/sinks of mass to the bulk fluid associated with ion adsorption/desorption in the electrical double layer at the nanoscale. Within the context of the quasi-steady version of the multiscale model, wherein the electrolyte solution in the nanopores is assumed at instantaneous thermodynamic equilibrium with the bulk fluid in the micropores, we build-up numerically the ion-adsorption isotherms along with the constitutive law of the retardation coefficients of monovalent and divalent ions. In addition, the constitutive law for the macroscopic swelling pressure is reconstructed numerically showing patterns of attractive forces between particles for bivalent ions for particular ranges of bulk concentrations. The three-scale model is applied to numerically simulate ion diffusion in a compacted clay liner underneath a sanitary landfill. Owing to the distinct constitutive behavior of the swelling pressure and partition coefficient for each ionic species, different compaction regimes and diffusion/adsorption patterns, with totally different characteristic time scales, are observed for sodium and calcium migration in the clay liner.

Defect engineering and luminescence characterization in bulk and thin film polycrystalline silicon

NASA Astrophysics Data System (ADS)

Koshka, Yaroslav

The passivation of recombination centers and the monitoring of passivation efficiency are critical for successful utilization of polycrystalline silicon (poly-Si) in solar cells and in thin-film transistors. Two important classes of poly-Si-thin films and bulk wafers-can respond differently to passivation processes (hydrogenation efficiency, possibilities of extrinsic and intrinsic gettering, etc.) and demand different approaches to their characterization. The effect of photoluminescence (PL) enhancement using ultrasound treatment (UST) was studied in poly-Si and amorphous-Si films on glass. In addition to the previously documented growth of the 0.7 eV oxygen related band in poly-Si films, generation and dramatic enhancement of a new luminescence maximum at about 0.98 eV occurs in films containing a superposition of poly-Si and alpha-Si phases. A model of ultrasound stimulated hydrogen detrapping followed by hydrogen diffusion and passivation of non-radiative centers was developed. Room temperature photoluminescence (PL) mapping was used to monitor improvement of recombination properties in bulk photovoltaic poly-Si during solar cell fabrication. Analysis of the statistical distribution of the values of PL enhancement shows that the contribution of individual processing steps to the increasing PL are different in nature. A correlation between PL mapping and minority carrier diffusion length was performed and quantitatively described. A method of obtaining separate information about the recombination properties of the bulk and the p/n junction regions of solar cells was developed. The method is based on measurements of PL distribution under different biases applied to solar cells and under different intensities of the excitation light. A PL study at 0.8 eV spectral maximum and comparison with the band-to-band PL was performed. Influence of the defects responsible for the 0.8 eV defect band was insignificant in as-grown wafers. It was revealed, however, that these defects start to determine non-homogeneity of recombination properties in poly-Si after the solar cell processing. Room-T electroluminescence (EL) mapping is shown to be a complimentary approach to characterize the bulk and the p/n junction regions of poly-Si solar cells. The major advantage of the EL approach is the possibility of instantaneous mapping of solar-grade poly-Si.

Interplay between translational diffusion and large-amplitude angular jumps of water molecules

NASA Astrophysics Data System (ADS)

Liu, Chao; Zhang, Yangyang; Zhang, Jian; Wang, Jun; Li, Wenfei; Wang, Wei

2018-05-01

Understanding the microscopic mechanism of water molecular translational diffusion is a challenging topic in both physics and chemistry. Here, we report an investigation on the interplay between the translational diffusion and the large-amplitude angular jumps of water molecules in bulk water using molecular dynamics simulations. We found that large-amplitude angular jumps are tightly coupled to the translational diffusions. Particularly, we revealed that concurrent rotational jumps of spatially neighboring water molecules induce inter-basin translational jumps, which contributes to the fast component of the water translational diffusion. Consequently, the translational diffusion shows positional heterogeneity; i.e., the neighbors of the water molecules with inter-basin translational jumps have larger probability to diffuse by inter-basin translational jumps. Our control simulations showed that a model water molecule with moderate hydrogen bond strength can diffuse much faster than a simple Lennard-Jones particle in bulk water due to the capability of disturbing the hydrogen bond network of the surrounding water molecules. Our results added to the understanding of the microscopic picture of the water translational diffusion and demonstrated the unique features of water diffusion arising from their hydrogen bond network structure compared with those of the simple liquids.

Cu diffusion in single-crystal and polycrystalline TiN barrier layers: A high-resolution experimental study supported by first-principles calculations

NASA Astrophysics Data System (ADS)

Mühlbacher, Marlene; Bochkarev, Anton S.; Mendez-Martin, Francisca; Sartory, Bernhard; Chitu, Livia; Popov, Maxim N.; Puschnig, Peter; Spitaler, Jürgen; Ding, Hong; Schalk, Nina; Lu, Jun; Hultman, Lars; Mitterer, Christian

2015-08-01

Dense single-crystal and polycrystalline TiN/Cu stacks were prepared by unbalanced DC magnetron sputter deposition at a substrate temperature of 700 °C and a pulsed bias potential of -100 V. The microstructural variation was achieved by using two different substrate materials, MgO(001) and thermally oxidized Si(001), respectively. Subsequently, the stacks were subjected to isothermal annealing treatments at 900 °C for 1 h in high vacuum to induce the diffusion of Cu into the TiN. The performance of the TiN diffusion barrier layers was evaluated by cross-sectional transmission electron microscopy in combination with energy-dispersive X-ray spectrometry mapping and atom probe tomography. No Cu penetration was evident in the single-crystal stack up to annealing temperatures of 900 °C, due to the low density of line and planar defects in single-crystal TiN. However, at higher annealing temperatures when diffusion becomes more prominent, density-functional theory calculations predict a stoichiometry-dependent atomic diffusion mechanism of Cu in bulk TiN, with Cu diffusing on the N sublattice for the experimental N/Ti ratio. In comparison, localized diffusion of Cu along grain boundaries in the columnar polycrystalline TiN barriers was detected after the annealing treatment. The maximum observed diffusion length was approximately 30 nm, yielding a grain boundary diffusion coefficient of the order of 10-16 cm2 s-1 at 900 °C. This is 10 to 100 times less than for comparable underdense polycrystalline TiN coatings deposited without external substrate heating or bias potential. The combined numerical and experimental approach presented in this paper enables the contrasting juxtaposition of diffusion phenomena and mechanisms in two TiN coatings, which differ from each other only in the presence of grain boundaries.

Diffusion length variation in 0.5- and 3-MeV-proton-irradiated, heteroepitaxial indium phosphide solar cells

NASA Technical Reports Server (NTRS)

Jain, Raj K.; Weinberg, Irving; Flood, Dennis J.

1993-01-01

Indium phosphide (InP) solar cells are more radiation resistant than gallium arsenide (GaAs) and silicon (Si) solar cells, and their growth by heteroepitaxy offers additional advantages leading to the development of light weight, mechanically strong, and cost-effective cells. Changes in heteroepitaxial InP cell efficiency under 0.5- and 3-MeV proton irradiations have been explained by the variation in the minority-carrier diffusion length. The base diffusion length versus proton fluence was calculated by simulating the cell performance. The diffusion length damage coefficient, K(sub L), was also plotted as a function of proton fluence.

The surface diffusion coefficient for an arbitrarily curved fluid-fluid interface. (I). General expression

NASA Astrophysics Data System (ADS)

M. C. Sagis, Leonard

2001-03-01

In this paper, we develop a theory for the calculation of the surface diffusion coefficient for an arbitrarily curved fluid-fluid interface. The theory is valid for systems in hydrodynamic equilibrium, with zero mass-averaged velocities in the bulk and interfacial regions. We restrict our attention to systems with isotropic bulk phases, and an interfacial region that is isotropic in the plane parallel to the dividing surface. The dividing surface is assumed to be a simple interface, without memory effects or yield stresses. We derive an expression for the surface diffusion coefficient in terms of two parameters of the interfacial region: the coefficient for plane-parallel diffusion D (AB)aa(ξ) , and the driving force d(B)I||(ξ) . This driving force is the parallel component of the driving force for diffusion in the interfacial region. We derive an expression for this driving force using the entropy balance.

46 CFR 172.175 - Character of damage.

Code of Federal Regulations, 2014 CFR

2014-10-01

... PERTAINING TO BULK CARGOES Special Rules Pertaining to a Ship That Carries a Bulk Liquefied Gas Regulated..., design calculations must show that the vessel can survive damage at any location. (b) If a type IIG hull... length can survive damage at any location; and (2) 492 feet (150 meters) or less in length can survive...

46 CFR 172.175 - Character of damage.

Code of Federal Regulations, 2013 CFR

2013-10-01

... PERTAINING TO BULK CARGOES Special Rules Pertaining to a Ship That Carries a Bulk Liquefied Gas Regulated..., design calculations must show that the vessel can survive damage at any location. (b) If a type IIG hull... length can survive damage at any location; and (2) 492 feet (150 meters) or less in length can survive...

46 CFR 172.175 - Character of damage.

Code of Federal Regulations, 2010 CFR

2010-10-01

... PERTAINING TO BULK CARGOES Special Rules Pertaining to a Ship That Carries a Bulk Liquefied Gas Regulated..., design calculations must show that the vessel can survive damage at any location. (b) If a type IIG hull... length can survive damage at any location; and (2) 492 feet (150 meters) or less in length can survive...

46 CFR 172.175 - Character of damage.

Code of Federal Regulations, 2011 CFR

2011-10-01

... PERTAINING TO BULK CARGOES Special Rules Pertaining to a Ship That Carries a Bulk Liquefied Gas Regulated..., design calculations must show that the vessel can survive damage at any location. (b) If a type IIG hull... length can survive damage at any location; and (2) 492 feet (150 meters) or less in length can survive...

Effect of the magnetism of impurities on their diffusion in metals: Bulk diffusion of iron, cobalt, and rhodium in iridium single crystals

NASA Astrophysics Data System (ADS)

Klotsman, S. M.; Tatarinova, G. N.

2008-12-01

The coefficients and parameters of the temperature dependences of the coefficients of bulk diffusion of Fe, Co, Rh, and Au atomic probes (APs) in iridium single crystals (mono-Ir) have been determined from the diffusion profiles obtained using secondary-ion mass spectrometry of the diffusion zones. The enthalpies of activation of diffusion of Fe, Co, and Rh APs are considerably lower than the enthalpy of activation of selfdiffusion in mono-Ir. This is caused by the negative contributions of the intraatomic exchange energy and energy of relaxation of the environment of the d transition APs to the enthalpy of interaction of magnetically active APs with the vacancies in the iridium lattice. The interaction energy of partners in such complexes and the relationships between the magnetic moments of d transition APs in complexes with vacancies have been estimated. The Rh APs in complexes with vacancies in iridium possess stable magnetic moments.

Influence of surface diffusion on the formation of hollow nanostructures induced by the Kirkendall effect: the basic concept.

PubMed

Fan, Hong Jin; Knez, Mato; Scholz, Roland; Hesse, Dietrich; Nielsch, Kornelius; Zacharias, Margit; Gösele, Ulrich

2007-04-01

The Kirkendall effect has been widely applied for fabrication of nanoscale hollow structures, which involves an unbalanced counterdiffusion through a reaction interface. Conventional treatment of this process only considers the bulk diffusion of growth species and vacancies. In this letter, a conceptual extension is proposed: the development of the hollow interior undergoes two main stages. The initial stage is the generation of small Kirkendall voids intersecting the compound interface via a bulk diffusion process; the second stage is dominated by surface diffusion of the core material (viz., the fast-diffusing species) along the pore surface. This concept applies to spherical as well as cylindrical nanometer and microscale structures, and even to macroscopic bilayers. As supporting evidence, we show the results of a spinel-forming solid-state reaction of core-shell nanowires, as well as of a planar bilayer of ZnO-Al2O3 to illustrate the influence of surface diffusion on the morphology evolution.

The Measurement of Thermal Diffusivity in Conductor and Insulator by Photodeflection Technique

NASA Astrophysics Data System (ADS)

Achathongsuk, U.; Rittidach, T.; Tipmonta, P.; Kijamnajsuk, P.; Chotikaprakhan, S.

2017-09-01

The purpose of this study is to estimate thermal diffusivities of high thermal diffusivity bulk material as well as low thermal diffusivity bulk material by using many types of fluid such as Ethyl alcohol and water. This method is studied by measuring amplitude and phase of photodeflection signal in various frequency modulations. The experimental setup consists of two laser lines: 1) a pump laser beams through a modulator, varied frequency, controlled by lock-in amplifier and focused on sample surface by lens. 2) a probe laser which parallels with the sample surface and is perpendicular to the pump laser beam. The probe laser deflection signal is obtained by a position sensor which controlled by lock-in amplifier. Thermal diffusivity is calculated by measuring the amplitude and phase of the photodeflection signal and compared with the thermal diffusivity of a standard value. The thermal diffusivity of SGG agrees well with the literature but the thermal diffusivity of Cu is less than the literature value by a factor of ten. The experiment requires further improvement to measure the thermal diffusivity of Cu. However, we succeed in using ethyl alcohol as the coupling medium instead of CCl4 which is highly toxic.

Molecular dynamics simulations reveal that water diffusion between graphene oxide layers is slow

DOE PAGES

Devanathan, Ram; Chase-Woods, Dylan; Shin, Yongsoon; ...

2016-07-08

Membranes made of stacked layers of graphene oxide (GO) hold the tantalizing promise of revolutionizing desalination and water filtration if selective transport of molecules can be controlled. We present the findings of a molecular dynamics simulation study of water intercalated between GO layers that have a C/O ratio of 4. We simulated a range of hydration levels from 1 wt.% to 23.3 wt.% water. The interlayer spacing increased upon hydration from 0.8 nm to 1.1 nm. We also synthesized GO membranes that showed an increase in spacing from about 0.7 nm to 0.8 nm and an increase in mass ofmore » about 14% on hydration. Water diffusion through GO layers is an order of magnitude slower than that in bulk water, because of strong hydrogen bonded interactions. Most of the water molecules are bound to OH groups even at the highest hydration level. We observed large water clusters that could span graphitic regions, oxidized regions and holes that have been experimentally observed in GO. As a result, slow interlayer diffusion can be consistent with experimentally observed water transport in GO if holes lead to a shorter path length than previously assumed and sorption serves as a key rate-limiting step.« less

Molecular dynamics simulation of diffusion and electrical conductivity in montmorillonite interlayers

DOE PAGES

Greathouse, Jeffery A.; Cygan, Randall T.; Fredrich, Joanne T.; ...

2016-01-20

In this study, the diffusion of water and ions in the interlayer region of smectite clay minerals represents a direct probe of the type and strength of clay–fluid interactions. Interlayer diffusion also represents an important link between molecular simulation and macroscopic experiments. Here we use molecular dynamics simulation to investigate trends in cation and water diffusion in montmorillonite interlayers, looking specifically at the effects of layer charge, interlayer cation and cation charge (sodium or calcium), water content, and temperature. For Na-montmorillonite, the largest increase in ion and water diffusion coefficients occurs between the one-layer and two-layer hydrates, corresponding to themore » transition from inner-sphere to outer-sphere surface complexes. Calculated activation energies for ion and water diffusion in Na-montmorillonite are similar to each other and to the water hydrogen bond energy, suggesting the breaking of water–water and water–clay hydrogen bonds as a likely mechanism for interlayer diffusion. A comparison of interlayer diffusion with that of bulk electrolyte solutions reveals a clear trend of decreasing diffusion coefficient with increasing electrolyte concentration, and in most cases the interlayer diffusion results are nearly coincident with the corresponding bulk solutions. Trends in electrical conductivities computed from the ion diffusion coefficients are also compared.« less

Measurement of Diffusion in Entangled Rod-Coil Triblock Copolymers

NASA Astrophysics Data System (ADS)

Olsen, B. D.; Wang, M.

2012-02-01

Although rod-coil block copolymers have attracted increasing attention for functional nanomaterials, their dynamics relevant to self-assembly and processing have not been widely investigated. Because the rod and coil blocks have different reptation behavior and persistence lengths, the mechanism by which block copolymers will diffuse is unclear. In order to understand the effect of the rigid block on reptation, tracer diffusion of a coil-rod-coil block copolymer through an entangled coil polymer matrix was experimentally measured. A monodisperse, high molecular weight coil-rod-coil triblock was synthesized using artificial protein engineering to prepare the helical rod and bioconjugaiton of poly(ethylene glycol) coils to produce the final triblock. Diffusion measurements were performed using Forced Rayleigh scattering (FRS), at varying ratios of the rod length to entanglement length, where genetic engineering is used to control the protein rod length and the polymer matrix concentration controls the entanglement length. As compared to PEO homopolymer tracers, the coil-rod-coil triblocks show markedly slower diffusion, suggesting that the mismatch between rod and coil reptation mechanisms results in hindered diffusion of these molecules in the entangled state.

Diffuse charge dynamics in ionic thermoelectrochemical systems.

PubMed

Stout, Robert F; Khair, Aditya S

2017-08-01

Thermoelectrics are increasingly being studied as promising electrical generators in the ongoing search for alternative energy sources. In particular, recent experimental work has examined thermoelectric materials containing ionic charge carriers; however, the majority of mathematical modeling has been focused on their steady-state behavior. Here, we determine the time scales over which the diffuse charge dynamics in ionic thermoelectrochemical systems occur by analyzing the simplest model thermoelectric cell: a binary electrolyte between two parallel, blocking electrodes. We consider the application of a temperature gradient across the device while the electrodes remain electrically isolated from each other. This results in a net voltage, called the thermovoltage, via the Seebeck effect. At the same time, the Soret effect results in migration of the ions toward the cold electrode. The charge dynamics are described mathematically by the Poisson-Nernst-Planck equations for dilute solutions, in which the ion flux is driven by electromigration, Brownian diffusion, and thermal diffusion under a temperature gradient. The temperature evolves according to the heat equation. This nonlinear set of equations is linearized in the (experimentally relevant) limit of a "weak" temperature gradient. From this, we show that the time scale on which the thermovoltage develops is the Debye time, 1/Dκ^{2}, where D is the Brownian diffusion coefficient of both ion species, and κ^{-1} is the Debye length. However, the concentration gradient due to the Soret effect develops on the bulk diffusion time, L^{2}/D, where L is the distance between the electrodes. For thin diffuse layers, which is the condition under which most real devices operate, the Debye time is orders of magnitude less than the diffusion time. Therefore, rather surprisingly, the majority of ion motion occurs after the steady thermovoltage has developed. Moreover, the dynamics are independent of the thermal diffusion coefficients, which simply set the magnitude of the steady-state thermovoltage.

Diffuse charge dynamics in ionic thermoelectrochemical systems

NASA Astrophysics Data System (ADS)

Stout, Robert F.; Khair, Aditya S.

2017-08-01

Thermoelectrics are increasingly being studied as promising electrical generators in the ongoing search for alternative energy sources. In particular, recent experimental work has examined thermoelectric materials containing ionic charge carriers; however, the majority of mathematical modeling has been focused on their steady-state behavior. Here, we determine the time scales over which the diffuse charge dynamics in ionic thermoelectrochemical systems occur by analyzing the simplest model thermoelectric cell: a binary electrolyte between two parallel, blocking electrodes. We consider the application of a temperature gradient across the device while the electrodes remain electrically isolated from each other. This results in a net voltage, called the thermovoltage, via the Seebeck effect. At the same time, the Soret effect results in migration of the ions toward the cold electrode. The charge dynamics are described mathematically by the Poisson-Nernst-Planck equations for dilute solutions, in which the ion flux is driven by electromigration, Brownian diffusion, and thermal diffusion under a temperature gradient. The temperature evolves according to the heat equation. This nonlinear set of equations is linearized in the (experimentally relevant) limit of a "weak" temperature gradient. From this, we show that the time scale on which the thermovoltage develops is the Debye time, 1 /D κ2 , where D is the Brownian diffusion coefficient of both ion species, and κ-1 is the Debye length. However, the concentration gradient due to the Soret effect develops on the bulk diffusion time, L2/D , where L is the distance between the electrodes. For thin diffuse layers, which is the condition under which most real devices operate, the Debye time is orders of magnitude less than the diffusion time. Therefore, rather surprisingly, the majority of ion motion occurs after the steady thermovoltage has developed. Moreover, the dynamics are independent of the thermal diffusion coefficients, which simply set the magnitude of the steady-state thermovoltage.

Dependence of Ion Dynamics on the Polymer Chain Length in Poly(ethylene oxide)-Based Polymer Electrolytes.

PubMed

Chattoraj, Joyjit; Knappe, Marisa; Heuer, Andreas

2015-06-04

It is known from experiments that in the polymer electrolyte system, which contains poly(ethylene oxide) chains (PEO), lithium-cations (Li(+)), and bis(trifluoromethanesulfonyl)imide-anions (TFSI(-)), the cation and the anion diffusion and the ionic conductivity exhibit a similar chain-length dependence: with increasing chain length, they start dropping steadily, and later, they saturate to constant values. These results are surprising because Li-cations are strongly correlated with the polymer chains, whereas TFSI-anions do not have such bonding. To understand this phenomenon, we perform molecular dynamics simulations of this system for four different polymer chain lengths. The diffusion results obtained from our simulations display excellent agreement with the experimental data. The cation transport model based on the Rouse dynamics can successfully quantify the Li-diffusion results, which correlates Li diffusion with the polymer center-of-mass motion and the polymer segmental motion. The ionic conductivity as a function of the chain length is then estimated based on the chain-length-dependent ion diffusion, which shows a temperature-dependent deviation for short chain lengths. We argue that in the first regime, counterion correlations modify the conductivity, whereas for the long chains, the system behaves as a strong electrolyte.

Anomalous dynamics of aqueous solutions of di-propylene glycol methylether confined in MCM-41 by quasielastic neutron scattering

NASA Astrophysics Data System (ADS)

Swenson, Jan; Elamin, Khalid; Chen, Guo; Lohstroh, Wiebke; Sakai, Victoria Garcia

2014-12-01

The molecular dynamics of solutions of di-propylene glycol methylether (2PGME) and H2O (or D2O) confined in 28 Å pores of MCM-41 have been studied by quasielastic neutron scattering and differential scanning calorimetry over the concentration range 0-90 wt.% water. This system is of particular interest due to its pronounced non-monotonic concentration dependent dynamics of 2PGME in the corresponding bulk system, showing the important role of hydrogen bonding for the dynamics. In this study we have elucidated how this non-monotonic concentration dependence is affected by the confined geometry. The results show that this behaviour is maintained in the confinement, but the slowest diffusive dynamics of 2PGME is now observed at a considerably higher water concentration; at 75 wt.% water in MCM-41 compared to 30 wt.% water in the corresponding bulk system. This difference can be explained by an improper mixing of the two confined liquids. The results suggest that water up to a concentration of about 20 wt.% is used to hydrate the hydrophilic hydroxyl surface groups of the silica pores, and that it is only at higher water contents the water becomes partly mixed with 2PGME. Hence, due to this partial micro-phase separation of the two liquids larger, and thereby slower relaxing, structural entities of hydrogen bonded water and 2PGME molecules can only be formed at higher water contents than in the bulk system. However, the Q-dependence is unchanged with confinement, showing that the nature of the molecular motions is preserved. Thus, there is no indication of localization of the dynamics at length scales of less than 20 Å. The dynamics of both water and 2PGME is strongly dominated by translational diffusion at a temperature of 280 K.

Anomalous dynamics of aqueous solutions of di-propylene glycol methylether confined in MCM-41 by quasielastic neutron scattering

DOE Office of Scientific and Technical Information (OSTI.GOV)

Swenson, Jan, E-mail: jan.swenson@chalmers.se; Elamin, Khalid; Chen, Guo

2014-12-07

The molecular dynamics of solutions of di-propylene glycol methylether (2PGME) and H{sub 2}O (or D{sub 2}O) confined in 28 Å pores of MCM-41 have been studied by quasielastic neutron scattering and differential scanning calorimetry over the concentration range 0–90 wt.% water. This system is of particular interest due to its pronounced non-monotonic concentration dependent dynamics of 2PGME in the corresponding bulk system, showing the important role of hydrogen bonding for the dynamics. In this study we have elucidated how this non-monotonic concentration dependence is affected by the confined geometry. The results show that this behaviour is maintained in the confinement,more » but the slowest diffusive dynamics of 2PGME is now observed at a considerably higher water concentration; at 75 wt.% water in MCM-41 compared to 30 wt.% water in the corresponding bulk system. This difference can be explained by an improper mixing of the two confined liquids. The results suggest that water up to a concentration of about 20 wt.% is used to hydrate the hydrophilic hydroxyl surface groups of the silica pores, and that it is only at higher water contents the water becomes partly mixed with 2PGME. Hence, due to this partial micro-phase separation of the two liquids larger, and thereby slower relaxing, structural entities of hydrogen bonded water and 2PGME molecules can only be formed at higher water contents than in the bulk system. However, the Q-dependence is unchanged with confinement, showing that the nature of the molecular motions is preserved. Thus, there is no indication of localization of the dynamics at length scales of less than 20 Å. The dynamics of both water and 2PGME is strongly dominated by translational diffusion at a temperature of 280 K.« less

Recent development of a jet-diffuser ejector

NASA Technical Reports Server (NTRS)

Alperin, M.; Wu, J. J.

1980-01-01

The paper considers thrust augmenting ejectors in which the processes of mixing and diffusion are partly carried out downstream of the ejector solid surfaces. A jet sheet surrounding the periphery of a widely diverging diffuser prevents separation and forms a gaseous, curved surface to provide effective diffuser ratio and additional length for mixing of primary and induced flows. Three-dimensional potential flow methods achieved a large reduction in the length of the associated solid surface; primary nozzle design further reduced the volume required by the jet-diffuser ejectors, resulting in thrust augmentation in excess of two, and an overall length of about 2 1/2 times the throat width.

Path-length-resolved dynamic light scattering in highly scattering random media: The transition to diffusing wave spectroscopy

NASA Astrophysics Data System (ADS)

Bizheva, Kostadinka K.; Siegel, Andy M.; Boas, David A.

1998-12-01

We used low coherence interferometry to measure Brownian motion within highly scattering random media. A coherence gate was applied to resolve the optical path-length distribution and to separate ballistic from diffusive light. Our experimental analysis provides details on the transition from single scattering to light diffusion and its dependence on the system parameters. We found that the transition to the light diffusion regime occurs at shorter path lengths for media with higher scattering anisotropy or for larger numerical aperture of the focusing optics.

Multiscale diffusion of a molecular probe in a crowded environment: a concept

NASA Astrophysics Data System (ADS)

Currie, Megan; Thao, Chang; Timerman, Randi; Welty, Robb; Berry, Brenden; Sheets, Erin D.; Heikal, Ahmed A.

2015-08-01

Living cells are crowded with macromolecules and organelles. Yet, it is not fully understood how macromolecular crowding affects the myriad of biochemical reactions, transport and the structural stability of biomolecules that are essential to cellular function and survival. These molecular processes, with or without electrostatic interactions, in living cells are therefore expected to be distinct from those carried out in test tube in dilute solutions where excluded volumes are absent. Thus there is an urgent need to understand the macromolecular crowding effects on cellular and molecular biophysics towards quantitative cell biology. In this report, we investigated how biomimetic crowding affects both the rotational and translation diffusion of a small probe (rhodamine green, RhG). For biomimetic crowding agents, we used Ficoll-70 (synthetic polymer), bovine serum albumin and ovalbumin (proteins) at various concentrations in a buffer at room temperature. As a control, we carried out similar measurements on glycerolenriched buffer as an environment with homogeneous viscosity as a function of glycerol concentration. The corresponding bulk viscosity was measured independently to test the validity of the Stokes-Einstein model of a diffusing species undergoing a random walk. For rotational diffusion (ps-ns time scale), we used time-resolved anisotropy measurements to examine potential binding of RhG as a function of the crowding agents (surface structure and size). For translational diffusion (μs-s time scale), we used fluorescence correlation spectroscopy for single-molecule fluctuation analysis. Our results allow us to examine the diffusion model of a molecular probe in crowded environments as a function of concentration, length scale, homogeneous versus heterogeneous viscosity, size and surface structures. These biomimetic crowding studies, using non-invasive fluorescence spectroscopy methods, represent an important step towards understanding cellular biophysics and quantitative cell biology.

Does Diffusion Sequester Heavy Metals in Old Contamination Soils?

NASA Astrophysics Data System (ADS)

Ma, J.; Jennings, A. A.

2002-12-01

Old soil contamination refers to soil contamination that has aged over a long period of time. For example, at some brownfields, the soil heavy metal contamination can be one hundred or more years old. When contamination is young, the heavy metals are bound relatively weakly to the soil. However, the speciation and/or mechanisms of association evolve with aging into much more stable forms. It also appears that the metals migrate deeper into the bulk soil matrix where they are less available to participate in surface-related phenomena. Previous research showed elevated heavy metal extraction result after the soil was pulverized, with all other experiment conditions remaining unchanged. This indicates the presence of sequestered heavy metal contamination within the large soil particles (aggregate). The mechanisms of sequestering are uncertain, but diffusion appears to be a major factor. There are two possible pathways of diffusion that can account for heavy metal sequestering: solid-state diffusion through the bulk aggregate or liquid-phase diffusion through micro-pores within the aggregate structure. The second diffusion mechanism can be coupled with sorption (or other surface-related phenomena) on the pore walls. The remediation of sequestered heavy metals is also impacted by diffusion. Grinding a soil significantly reduces its average particle size. This exposes more of its internal bulk volume to extraction and results in much shorter diffusion pathway for the sequestered heavy metals to be released. Evidence has illustrated that this both improves remediation efficiency and provides a method by which the degree of sequestering can be quantified. This paper will present the results of ongoing research that is developing methods to identify the mechanisms of, quantify the magnitude of and determine the relative importance of (i.e. risk analysis) heavy metals sequestered in old contamination soils.

Determination of gaseous fission product behavior near the cerium dioxide Σ 3 (111)/[11 bar0] tilt grain boundary via first-principles study

NASA Astrophysics Data System (ADS)

Xi, Jianqi; Liu, Bin; Xu, Haixuan; Zhang, Yanwen; Weber, William J.

2018-02-01

Grain boundaries (GBs) are the most abundant structural defects in nanostructured nuclear fuels and play an important role in determining fission product behavior, which further affects the performance of nuclear fuels. In this work, cerium dioxide (CeO2) is used as a surrogate material for mixed oxide fuels to understand gaseous fission product behavior, specifically Xe. First-principles calculations are employed to comprehensively study the behavior of Xe and trap sites for Xe near the Σ 3 (111)/[11 bar0] grain boundary in CeO2, which will provide guidance on overall trends for Xe stability and diffusion at grain boundaries vs in the bulk. Significant segregation behavior of trap sites, regardless of charge states, is observed near the GB. This is mainly ascribed to the local atomic structure near the GB, which results in weaker bond strength and more negative segregation energies. For Xe, however, the segregation profile near the GB is different. Our calculations show that, as the size of trap sites increases, the segregation propensity of Xe is reduced. In addition, under hyper-stoichiometric conditions, the solubility of Xe trapped at the GB is significantly higher than that in the bulk, suggesting higher Xe concentration than that in the bulk. The results of this work demonstrate that the diffusion mechanism of Xe in CeO2 is comparable to that in UO2. The diffusion activation energies of Xe atoms in the Σ 3 GB are lower than that in the bulk CeO2. These results suggest that the diffusivity of Xe atoms is higher along the GB than that in the bulk, which enhances the aggregation of Xe atoms near the GB.

OBJECT KINETIC MONTE CARLO SIMULATIONS OF RADIATION DAMAGE IN BULK TUNGSTEN

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nandipati, Giridhar; Setyawan, Wahyu; Heinisch, Howard L.

2015-09-22

We used our recently developed lattice based OKMC code; KSOME [1] to carryout simulations of radiation damage in bulk W. We study the effect of dimensionality of self interstitial atom (SIA) diffusion i.e. 1D versus 3D on the defect accumulation during irradiation with a primary knock-on atom (PKA) energy of 100 keV at 300 K for the dose rates of 10-5 and 10-6 dpa/s. As expected 3D SIA diffusion significantly reduces damage accumulation due to increased probability of recombination events. In addition, dose rate, over the limited range examined here, appears to have no effect in both cases of SIAmore » diffusion.« less

Localized diffusive motion on two different time scales in solid alkane nanoparticles

NASA Astrophysics Data System (ADS)

Wang, S.-K.; Mamontov, E.; Bai, M.; Hansen, F. Y.; Taub, H.; Copley, J. R. D.; García Sakai, V.; Gasparovic, G.; Jenkins, T.; Tyagi, M.; Herwig, K. W.; Neumann, D. A.; Montfrooij, W.; Volkmann, U. G.

2010-09-01

High-energy-resolution quasielastic neutron scattering on three complementary spectrometers has been used to investigate molecular diffusive motion in solid nano- to bulk-sized particles of the alkane n-C32H66. The crystalline-to-plastic and plastic-to-fluid phase transition temperatures are observed to decrease as the particle size decreases. In all samples, localized molecular diffusive motion in the plastic phase occurs on two different time scales: a "fast" motion corresponding to uniaxial rotation about the long molecular axis; and a "slow" motion attributed to conformational changes of the molecule. Contrary to the conventional interpretation in bulk alkanes, the fast uniaxial rotation begins in the low-temperature crystalline phase.

A computational method for the coupled solution of reaction-diffusion equations on evolving domains and manifolds: Application to a model of cell migration and chemotaxis.

PubMed

MacDonald, G; Mackenzie, J A; Nolan, M; Insall, R H

2016-03-15

In this paper, we devise a moving mesh finite element method for the approximate solution of coupled bulk-surface reaction-diffusion equations on an evolving two dimensional domain. Fundamental to the success of the method is the robust generation of bulk and surface meshes. For this purpose, we use a novel moving mesh partial differential equation (MMPDE) approach. The developed method is applied to model problems with known analytical solutions; these experiments indicate second-order spatial and temporal accuracy. Coupled bulk-surface problems occur frequently in many areas; in particular, in the modelling of eukaryotic cell migration and chemotaxis. We apply the method to a model of the two-way interaction of a migrating cell in a chemotactic field, where the bulk region corresponds to the extracellular region and the surface to the cell membrane.

Enhanced gas absorption in the ionic liquid 1-n-hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)amide ([hmim][Tf2N]) confined in silica slit pores: a molecular simulation study.

PubMed

Shi, Wei; Luebke, David R

2013-05-07

Two-dimensional NPxyT and isostress-osmotic (N2PxyTf1) Monte Carlo simulations were used to compute the density and gas absorption properties of the ionic liquid (IL) 1-n-hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)amide ([hmim][Tf2N]) confined in silica slit pores (25-45 Å). Self-diffusivity values for both gas and IL were calculated from NVE molecular dynamics simulations using both smooth and atomistic potential models for silica. The simulations showed that the molar volume of [hmim][Tf2N] confined in 25-45-Å silica slit pores is 12-31% larger than that of the bulk IL at 313-573 K and 1 bar. The amounts of CO2, H2, and N2 absorbed in the confined IL are 1.1-3 times larger than those in the bulk IL because of the larger molar volume of the confined IL compared to the bulk IL. The CO2, N2, and H2 molecules are generally absorbed close to the silica wall where the IL density is very low. This arrangement causes the self-diffusivities of these gases in the confined IL to be 2-8 times larger than those in the bulk IL at 298-573 K. The solubilities of water in the confined and bulk ILs are similar, which is likely due to strong water interactions with [hmim][Tf2N] through hydrogen bonding, so that the molar volume of the confined IL plays a less important role in determining the H2O solubility. Water molecules are largely absorbed in the IL-rich region rather than close to the silica wall. The self-diffusivities of water correlate with those of the confined IL. The confined IL exhibits self-diffusivities larger than those of the bulk IL at lower temperatures, but smaller than those of the bulk IL at higher temperatures. The findings from our simulations are consistent with available experimental data for similar confined IL systems.

Multistage adsorption of diffusing macromolecules and viruses

NASA Astrophysics Data System (ADS)

Chou, Tom; D'Orsogna, Maria R.

2007-09-01

We derive the equations that describe adsorption of diffusing particles onto a surface followed by additional surface kinetic steps before being transported across the interface. Multistage surface kinetics occurs during membrane protein insertion, cell signaling, and the infection of cells by virus particles. For example, viral entry into healthy cells is possible only after a series of receptor and coreceptor binding events occurs at the cellular surface. We couple the diffusion of particles in the bulk phase with the multistage surface kinetics and derive an effective, integrodifferential boundary condition that contains a memory kernel embodying the delay induced by the surface reactions. This boundary condition takes the form of a singular perturbation problem in the limit where particle-surface interactions are short ranged. Moreover, depending on the surface kinetics, the delay kernel induces a nonmonotonic, transient replenishment of the bulk particle concentration near the interface. The approach generalizes that of Ward and Tordai [J. Chem. Phys. 14, 453 (1946)] and Diamant and Andelman [Colloids Surf. A 183-185, 259 (2001)] to include surface kinetics, giving rise to qualitatively new behaviors. Our analysis also suggests a simple scheme by which stochastic surface reactions may be coupled to deterministic bulk diffusion.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zaveri, Rahul A.; Shilling, John E.; Zelenyuk, Alla

Low bulk diffusivity inside viscous semisolid atmospheric secondary organic aerosol (SOA) can prolong equilibration time scale, but its broader impacts on aerosol growth and size distribution dynamics are poorly understood. In this article, we present quantitative insights into the effects of bulk diffusivity on the growth and evaporation kinetics of SOA formed under dry conditions from photooxidation of isoprene in the presence of a bimodal aerosol consisting of Aitken (ammonium sulfate) and accumulation (isoprene or α-pinene SOA) mode particles. Aerosol composition measurements and evaporation kinetics indicate that isoprene SOA is composed of several semivolatile organic compounds (SVOCs), with some reversiblymore » reacting to form oligomers. Model analysis shows that liquid-like bulk diffusivities can be used to fit the observed evaporation kinetics of accumulation mode particles but fail to explain the growth kinetics of bimodal aerosol by significantly under-predicting the evolution of the Aitken mode. In contrast, the semisolid scenario successfully reproduces both evaporation and growth kinetics, with the interpretation that hindered partitioning of SVOCs into large viscous particles effectively promotes the growth of smaller particles that have shorter diffusion time scales. This effect has important implications for the growth of atmospheric ultrafine particles to climatically active sizes.« less

Growth Kinetics and Size Distribution Dynamics of Viscous Secondary Organic Aerosol

DOE PAGES

Zaveri, Rahul A.; Shilling, John E.; Zelenyuk, Alla; ...

2017-12-15

Low bulk diffusivity inside viscous semisolid atmospheric secondary organic aerosol (SOA) can prolong equilibration time scale, but its broader impacts on aerosol growth and size distribution dynamics are poorly understood. In this article, we present quantitative insights into the effects of bulk diffusivity on the growth and evaporation kinetics of SOA formed under dry conditions from photooxidation of isoprene in the presence of a bimodal aerosol consisting of Aitken (ammonium sulfate) and accumulation (isoprene or α-pinene SOA) mode particles. Aerosol composition measurements and evaporation kinetics indicate that isoprene SOA is composed of several semivolatile organic compounds (SVOCs), with some reversiblymore » reacting to form oligomers. Model analysis shows that liquid-like bulk diffusivities can be used to fit the observed evaporation kinetics of accumulation mode particles but fail to explain the growth kinetics of bimodal aerosol by significantly under-predicting the evolution of the Aitken mode. In contrast, the semisolid scenario successfully reproduces both evaporation and growth kinetics, with the interpretation that hindered partitioning of SVOCs into large viscous particles effectively promotes the growth of smaller particles that have shorter diffusion time scales. This effect has important implications for the growth of atmospheric ultrafine particles to climatically active sizes.« less

Growth Kinetics and Size Distribution Dynamics of Viscous Secondary Organic Aerosol

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zaveri, Rahul A.; Shilling, John E.; Zelenyuk, Alla

Low bulk diffusivity inside viscous semisolid atmospheric secondary organic aerosol (SOA) can prolong equilibration time scale, but its broader impacts on aerosol growth and size distribution dynamics are poorly understood. In this article, we present quantitative insights into the effects of bulk diffusivity on the growth and evaporation kinetics of SOA formed under dry conditions from photooxidation of isoprene in the presence of a bimodal aerosol consisting of Aitken (ammonium sulfate) and accumulation (isoprene or α-pinene SOA) mode particles. Aerosol composition measurements and evaporation kinetics indicate that isoprene SOA is composed of several semivolatile organic compounds (SVOCs), with some reversiblymore » reacting to form oligomers. Model analysis shows that liquid-like bulk diffusivities can be used to fit the observed evaporation kinetics of accumulation mode particles but fail to explain the growth kinetics of bimodal aerosol by significantly under-predicting the evolution of the Aitken mode. In contrast, the semisolid scenario successfully reproduces both evaporation and growth kinetics, with the interpretation that hindered partitioning of SVOCs into large viscous particles effectively promotes the growth of smaller particles that have shorter diffusion time scales. This effect has important implications for the growth of atmospheric ultrafine particles to climatically active sizes.« less

The dependence of nano-contact magnetoresistance on the bulk scattering spin asymmetry in CoFe alloys with oxidation impurities

NASA Astrophysics Data System (ADS)

Shiokawa, Yohei; Jung, JinWon; Otsuka, Takahiko; Sahashi, Masashi

2015-08-01

Nano-contact magnetoresistance (NCMR) spin-valves (SVs) using an AlOx nano-oxide-layer (NOL) have numerous nanocontacts in the thin AlOx oxide layer. The NCMR theoretically depends on the bulk scattering spin asymmetry ( β) of the ferromagnetic material in the nanocontacts. To determine the relationship between NCMR and β, we investigated the dependence of NCMR on the composition of the ferromagnetic material Co1-xFex. The samples were annealed at 270 °C and 380 °C to enhance the MR ratio. For both annealing temperatures, the magnetorsistance ratio in the low-resistance area product region at less than 1 Ω μm2 was maximized for Co0.5Fe0.5. To evaluate β exactly, we fabricated current-perpendicular-to-plane giant magnetoresistance SVs with Co1-xFex/Cu/Co1-xFex layers and used Valet and Fert's theory to solve the diffusion equation of the spin accumulation for a ferromagnetic layer/non-ferromagnetic layer of five layers with a finite diffusion length. The evaluated β for Co1-xFex was also maximized for Co0.5Fe0.5. Additionally, to determine the difference between the experimental MR ratio of NCMR SVs and the theoretical MR ratio, we fabricated Co0.5Fe0.5 with oxygen impurities and estimated the decrease in β with increasing oxygen impurity concentration. Our Co0.5Fe0.5 nano-contacts fabricated using ion-assisted oxidation may contain oxygen impurities, and the oxygen impurities might cause a decrease in β and the MR ratio.

Microdialysis of Soil P: A means to mimic root uptake?

NASA Astrophysics Data System (ADS)

Schack-Kirschner, Helmer; Demand, Dominic; Lang, Friederike

2017-04-01

Standard procedures to assess P availability in soils are based on batch experiments with various extractants. However, in most soils P nutrition is less limited by bulk stocks but by slow diffusion of phosphate through the soil solution. More comparable to the root's approach is to strip phosphate locally from the solid phase by lowering the soil-solution concentration, which can be achieved by establishing an infinite diffusional sink, such as DGT. An alternative diffusive sampling technique is microdialysis (MD), well established in pharmacokinetics. Briefly, this method uses miniaturized flow-through probes where the perfusate gets in diffusive contact to the external solution by a semipermeable membrane. Important aspects of P supply to roots resemble MD sampling. This is not only the mostly diffusive transport, but also an elongated capillary tube-like geometry of absorption. The diameter of typical commercial MD probes is around 500μm. One additional inherent feature of microdialysis is the possibility to release low-molecular substances from the perfusate by diffusion into the matrix, such as carboxylates. However, microdialysis has yet not been used for P in soils. We tested microdialysis in topsoils of an acid beech forest, of an unfertilized grassland and of a fertilized crop site. Three perfusates have been used: 1 mM KNO3, electrolyte + 0.1 mM citric acid, and electrolyte + 1 mM citric acid. We observed rates of uptake into the probes in a range between 1.5*10-15 and 6.7*10-14 mol s-1cm-1 in case of no citrate addition. Surprisingly, these uptake rates were mostly independent of the bulk stocks. Citrate addition increased P yields only in the higher concentration but not in the forest soil. The order of magnitude of MD uptake rates from the soil samples matched root-length related uptake rates from other studies. The micro-radial citrate release in MD reflects the processes controlling phosphate mobilization in the rhizosphere better than measurements based on "flooding" of soil samples with citric acid in batch experiments. Important challenges in MD with phosphate are small volumes of dialysate with extremely low concentrations and a high variability of results due to soil heterogeneity and between-probe variability. We conclude that MD is a promising tool to complement existing P-analytical procedures, especially when spatial aspects or the release of mobilizing substances are in focus.

Multi-scale diffuse interface modeling of multi-component two-phase flow with partial miscibility

NASA Astrophysics Data System (ADS)

Kou, Jisheng; Sun, Shuyu

2016-08-01

In this paper, we introduce a diffuse interface model to simulate multi-component two-phase flow with partial miscibility based on a realistic equation of state (e.g. Peng-Robinson equation of state). Because of partial miscibility, thermodynamic relations are used to model not only interfacial properties but also bulk properties, including density, composition, pressure, and realistic viscosity. As far as we know, this effort is the first time to use diffuse interface modeling based on equation of state for modeling of multi-component two-phase flow with partial miscibility. In numerical simulation, the key issue is to resolve the high contrast of scales from the microscopic interface composition to macroscale bulk fluid motion since the interface has a nanoscale thickness only. To efficiently solve this challenging problem, we develop a multi-scale simulation method. At the microscopic scale, we deduce a reduced interfacial equation under reasonable assumptions, and then we propose a formulation of capillary pressure, which is consistent with macroscale flow equations. Moreover, we show that Young-Laplace equation is an approximation of this capillarity formulation, and this formulation is also consistent with the concept of Tolman length, which is a correction of Young-Laplace equation. At the macroscopical scale, the interfaces are treated as discontinuous surfaces separating two phases of fluids. Our approach differs from conventional sharp-interface two-phase flow model in that we use the capillary pressure directly instead of a combination of surface tension and Young-Laplace equation because capillarity can be calculated from our proposed capillarity formulation. A compatible condition is also derived for the pressure in flow equations. Furthermore, based on the proposed capillarity formulation, we design an efficient numerical method for directly computing the capillary pressure between two fluids composed of multiple components. Finally, numerical tests are carried out to verify the effectiveness of the proposed multi-scale method.

Multi-scale diffuse interface modeling of multi-component two-phase flow with partial miscibility

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kou, Jisheng; Sun, Shuyu, E-mail: shuyu.sun@kaust.edu.sa; School of Mathematics and Statistics, Xi'an Jiaotong University, Xi'an 710049

2016-08-01

In this paper, we introduce a diffuse interface model to simulate multi-component two-phase flow with partial miscibility based on a realistic equation of state (e.g. Peng–Robinson equation of state). Because of partial miscibility, thermodynamic relations are used to model not only interfacial properties but also bulk properties, including density, composition, pressure, and realistic viscosity. As far as we know, this effort is the first time to use diffuse interface modeling based on equation of state for modeling of multi-component two-phase flow with partial miscibility. In numerical simulation, the key issue is to resolve the high contrast of scales from themore » microscopic interface composition to macroscale bulk fluid motion since the interface has a nanoscale thickness only. To efficiently solve this challenging problem, we develop a multi-scale simulation method. At the microscopic scale, we deduce a reduced interfacial equation under reasonable assumptions, and then we propose a formulation of capillary pressure, which is consistent with macroscale flow equations. Moreover, we show that Young–Laplace equation is an approximation of this capillarity formulation, and this formulation is also consistent with the concept of Tolman length, which is a correction of Young–Laplace equation. At the macroscopical scale, the interfaces are treated as discontinuous surfaces separating two phases of fluids. Our approach differs from conventional sharp-interface two-phase flow model in that we use the capillary pressure directly instead of a combination of surface tension and Young–Laplace equation because capillarity can be calculated from our proposed capillarity formulation. A compatible condition is also derived for the pressure in flow equations. Furthermore, based on the proposed capillarity formulation, we design an efficient numerical method for directly computing the capillary pressure between two fluids composed of multiple components. Finally, numerical tests are carried out to verify the effectiveness of the proposed multi-scale method.« less

Monte Carlo Modeling of VLWIR HgCdTe Interdigitated Pixel Response

NASA Astrophysics Data System (ADS)

D'Souza, A. I.; Stapelbroek, M. G.; Wijewarnasuriya, P. S.

2010-07-01

Increasing very long-wave infrared (VLWIR, λ c ≈ 15 μm) pixel operability was approached by subdividing each pixel into four interdigitated subpixels. High response is maintained across the pixel, even if one or two interdigitated subpixels are deselected (turned off), because interdigitation provides that the preponderance of minority carriers photogenerated in the pixel are collected by the selected subpixels. Monte Carlo modeling of the photoresponse of the interdigitated subpixel simulates minority-carrier diffusion from carrier creation to recombination. Each carrier generated at an appropriately weighted random location is assigned an exponentially distributed random lifetime τ i, where < τ i> is the bulk minority-carrier lifetime. The minority carrier is allowed to diffuse for a short time d τ, and the fate of the carrier is decided from its present position and the boundary conditions, i.e., whether the carrier is absorbed in a junction, recombined at a surface, reflected from a surface, or recombined in the bulk because it lived for its designated lifetime. If nothing happens, the process is then repeated until one of the boundary conditions is attained. The next step is to go on to the next carrier and repeat the procedure for all the launches of minority carriers. For each minority carrier launched, the original location and boundary condition at fatality are recorded. An example of the results from Monte Carlo modeling is that, for a 20- μm diffusion length, the calculated quantum efficiency (QE) changed from 85% with no subpixels deselected, to 78% with one subpixel deselected, 67% with two subpixels deselected, and 48% with three subpixels deselected. Demonstration of the interdigitated pixel concept and verification of the Monte Carlo modeling utilized λ c(60 K) ≈ 15 μm HgCdTe pixels in a 96 × 96 array format. The measured collection efficiency for one, two, and three subelements selected, divided by the collection efficiency for all four subelements selected, matched that calculated using Monte Carlo modeling.

Measurement of Minority Charge Carrier Diffusion Length in Gallium Nitride Nanowires Using Electron Beam Induced Current (EBIC)

DTIC Science & Technology

2009-12-01

MINORITY CHARGE CARRIER DIFFUSION LENGTH IN GALLIUM NITRIDE NANOWIRES USING ELECTRON BEAM INDUCED CURRENT (EBIC) by Chiou Perng Ong December... Gallium Nitride Nanowires Using Electron Beam Induced Current (EBIC) 6. AUTHOR(S) Ong, Chiou Perng 5. FUNDING NUMBERS DMR 0804527 7. PERFORMING...CARRIER DIFFUSION LENGTH IN GALLIUM NITRIDE NANOWIRES USING ELECTRON BEAM INDUCED CURRENT (EBIC) Chiou Perng Ong Major, Singapore Armed Forces B

Near Field Imaging of Charge Transport in Gallium Nitride and Zinc Oxide Nanostructures

DTIC Science & Technology

2010-12-01

distribution of recombination luminescence . While researching the diffusion lengths of these structures, the author also observed that many of these... diffusion length of these structures can be extracted. E. NEAR FIELD IMAGING WITH NEAR FIELD SCANNING OPTICAL MICROSCOPY Near field scanning optical...composite AFM/NSOM images and the slope analysis to extract Ld, the minority carrier diffusion length , as described in Chapter 3. In all cases, excitation

Improving the prospects of cleavage-based nanopore sequencing engines

NASA Astrophysics Data System (ADS)

Brady, Kyle T.; Reiner, Joseph E.

2015-08-01

Recently proposed methods for DNA sequencing involve the use of cleavage-based enzymes attached to the opening of a nanopore. The idea is that DNA interacting with either an exonuclease or polymerase protein will lead to a small molecule being cleaved near the mouth of the nanopore, and subsequent entry into the pore will yield information about the DNA sequence. The prospects for this approach seem promising, but it has been shown that diffusion related effects impose a limit on the capture probability of molecules by the pore, which limits the efficacy of the technique. Here, we revisit the problem with the goal of optimizing the capture probability via a step decrease in the nucleotide diffusion coefficient between the pore and bulk solutions. It is shown through random walk simulations and a simplified analytical model that decreasing the molecule's diffusion coefficient in the bulk relative to its value in the pore increases the nucleotide capture probability. Specifically, we show that at sufficiently high applied transmembrane potentials (≥100 mV), increasing the potential by a factor f is equivalent to decreasing the diffusion coefficient ratio Dbulk/Dpore by the same factor f. This suggests a promising route toward implementation of cleavage-based sequencing protocols. We also discuss the feasibility of forming a step function in the diffusion coefficient across the pore-bulk interface.

High Interfacial Barriers at Narrow Carbon Nanotube-Water Interfaces.

PubMed

Varanasi, Srinivasa Rao; Subramanian, Yashonath; Bhatia, Suresh K

2018-06-26

Water displays anomalous fast diffusion in narrow carbon nanotubes (CNTs), a behavior that has been reproduced in both experimental and simulation studies. However, little is reported on the effect of bulk water-CNT interfaces, which is critical to exploiting the fast transport of water across narrow carbon nanotubes in actual applications. Using molecular dynamics simulations, we investigate here the effect of such interfaces on the transport of water across arm-chair CNTs of different diameters. Our results demonstrate that diffusion of water is significantly retarded in narrow CNTs due to bulk regions near the pore entrance. The slowdown of dynamics can be attributed to the presence of large energy barriers at bulk water-CNT interfaces. The presence of such intense barriers at the bulk-CNT interface arises due to the entropy contrast between the bulk and confined regions, with water molecules undergoing high translational and rotational entropy gain on entering from the bulk to the CNT interior. The intensity of such energy barriers decreases with increase in CNT diameter. These results are very important for emerging technological applications of CNTs and other nanoscale materials, such as in nanofluidics, water purification, nanofiltration, and desalination, as well as for biological transport processes.

Measurement of effective bulk and contact resistance of gas diffusion layer under inhomogeneous compression - Part I: Electrical conductivity

NASA Astrophysics Data System (ADS)

Vikram, Ajit; Chowdhury, Prabudhya Roy; Phillips, Ryan K.; Hoorfar, Mina

2016-07-01

This paper describes a measurement technique developed for the determination of the effective electrical bulk resistance of the gas diffusion layer (GDL) and the contact resistance distribution at the interface of the GDL and the bipolar plate (BPP). The novelty of this study is the measurement and separation of the bulk and contact resistance under inhomogeneous compression, occurring in an actual fuel cell assembly due to the presence of the channels and ribs on the bipolar plates. The measurement of the electrical contact resistance, contributing to nearly two-third of the ohmic losses in the fuel cell assembly, shows a non-linear distribution along the GDL/BPP interface. The effective bulk resistance of the GDL under inhomogeneous compression showed a decrease of nearly 40% compared to that estimated for homogeneous compression at different compression pressures. Such a decrease in the effective bulk resistance under inhomogeneous compression could be due to the non-uniform distribution of pressure under the ribs and the channels. This measurement technique can be used to identify optimum GDL, BPP and channel-rib structures based on minimum bulk and contact resistances measured under inhomogeneous compression.

The diffusion of ions in unconsolidated sediments

USGS Publications Warehouse

Manheim, F.T.

1970-01-01

Diffusion in unconsolidated sediments generally proceeds at rates ranging from half to one twentieth of those applying to diffusion of ions and molecules in free solution. Diffusion rates are predictable with respect to porosity and path tortuosity in host sediments, and can be conveniently measured by determinations of electrical resistivity on bulk sediment samples. Net ion flux is further influenced by reactions of diffusing species with enclosing sediments, but such influences should not be confused with or lumped with diffusion processes. ?? 1970.

Processes for producing low cost, high efficiency silicon solar cells

DOEpatents

Rohatgi, Ajeet; Chen, Zhizhang; Doshi, Parag

1996-01-01

Processes which utilize rapid thermal processing (RTP) are provided for inexpensively producing high efficiency silicon solar cells. The RTP processes preserve minority carrier bulk lifetime .tau. and permit selective adjustment of the depth of the diffused regions, including emitter and back surface field (bsf), within the silicon substrate. Silicon solar cell efficiencies of 16.9% have been achieved. In a first RTP process, an RTP step is utilized to simultaneously diffuse phosphorus and aluminum into the front and back surfaces, respectively, of a silicon substrate. Moreover, an in situ controlled cooling procedure preserves the carrier bulk lifetime .tau. and permits selective adjustment of the depth of the diffused regions. In a second RTP process, both simultaneous diffusion of the phosphorus and aluminum as well as annealing of the front and back contacts are accomplished during the RTP step. In a third RTP process, the RTP step accomplishes simultaneous diffusion of the phosphorus and aluminum, annealing of the contacts, and annealing of a double-layer antireflection/passivation coating SiN/SiO.sub.x.

Electrolytic Deposition and Diffusion of Lithium onto Magnesium-9 Wt Pct Yttrium Bulk Alloy in Low-Temperature Molten Salt of Lithium Chloride and Potassium Chloride

NASA Astrophysics Data System (ADS)

Dong, Hanwu; Wu, Yaoming; Wang, Lidong; Wang, Limin

2009-10-01

The electrolytic deposition and diffusion of lithium onto bulk magnesium-9 wt pct yttrium alloy cathode in molten salt of 47 wt pct lithium chloride and 53 wt pct potassium chloride at 693 K were investigated. Results show that magnesium-yttrium-lithium ternary alloys are formed on the surface of the cathodes, and a penetration depth of 642 μm is acquired after 2 hours of electrolysis at the cathodic current density of 0.06 A·cm-2. The diffusion of lithium results in a great amount of precipitates in the lithium containing layer. These precipitates are the compound of Mg41Y5, which arrange along the grain boundaries and hinder the diffusion of lithium, and solid solution of yttrium in magnesium. The grain boundaries and the twins of the magnesium-9 wt pct yttrium substrate also have negative effects on the diffusion of lithium.

Molecular dynamics analysis of diffusion of uranium and oxygen ions in uranium dioxide

NASA Astrophysics Data System (ADS)

Arima, T.; Yoshida, K.; Idemitsu, K.; Inagaki, Y.; Sato, I.

2010-03-01

Diffusion behaviours of oxygen and uranium were evaluated for bulk and grain-boundaries of uranium dioxide using the molecular dynamics (MD) simulation. It elucidated that oxygen behaved like liquid in superionic state at high temperatures and migrated on sub-lattice sites accompanying formation of lattice defects such as Frenkel defects at middle temperatures. Formation energies of Frenkel and Shottky defects were compared to literature data, and migration energies of oxygen and uranium were estimated by introducing vacancies into the supercell. For grain-boundaries (GB) modelled by the coincidence-site lattice theory, MD calculations showed that GB energy and diffusivities of oxygen and uranium increased with the misorientation angle. By analysing GB structures such as pair-correlation functions, it also showed that the disordered phase was observed for uranium as well as oxygen in GBs especially for a large misorientation angle such as S5 GB. Hence, GB diffusion was much larger than bulk diffusion for oxygen and uranium.

Ag out-surface diffusion in crystalline SiC with an effective SiO 2 diffusion barrier

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xue, H.; Xiao, H. Y.; Zhu, Z.

2015-05-07

For applications of tristructural isotropic (TRISO) fuel particles in high temperature reactors, release of radioactive Ag isotope ( 110mAg) through the SiC coating layer is a safety concern. In order to understand the diffusion mechanism, Ag ion implantations near the surface and in the bulk were performed by utilizing different ion energies and energy-degrader foils. High temperature annealing was carried out on the as-irradiated samples to study the possible out-surface diffusion. Before and after annealing, Rutherford backscattering spectrometry (RBS) and secondary ion mass spectrometry (SIMS) measurements were employed to obtain the elemental profiles of the implanted samples. Our results suggestmore » little migration of buried Ag in the bulk, and an out-diffusion of the implanted Ag in the near-surface region of single crystal SiC. It is also found that a SiO 2 layer, which was formed during annealing, may serve as an effective barrier to reduce or prevent Ag out diffusion through the SiC coating layer.« less

Ag Out-surface Diffusion In Crystalline SiC With An Effective SiO2 Diffusion Barrier

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xue, H.; Xiao, Haiyan Y.; Zhu, Zihua

2015-09-01

For applications of tristructural isotropic (TRISO) fuel particles in high temperature reactors, release of radioactive Ag isotope (110mAg) through the SiC coating layer is a safety concern. To understand the diffusion mechanism, Ag ion implantations near the surface and in the bulk were performed by utilizing different ion energies and energy-degrader foils. High temperature annealing was carried out on the as-irradiated samples to study the possible out-surface diffusion. Before and after annealing, Rutherford backscattering spectrometry (RBS) and secondary ion mass spectrometry (SIMS) measurements were employed to obtain the elemental profiles of the implanted samples. The results suggest little migration ofmore » buried Ag in the bulk, and an out-diffusion of the implanted Ag in the near-surface region of single crystal SiC. It is also found that a SiO2 layer, which was formed during annealing, may serve as an effective barrier to reduce or prevent Ag out diffusion through the SiC coating layer.« less

Measurement of radon diffusion in polyethylene based on alpha detection

NASA Astrophysics Data System (ADS)

Rau, Wolfgang

2012-02-01

Radon diffusion in different materials has been measured in the past. Usually the diffusion measurements are based on a direct determination of the amount of radon that diffuses through a thin layer of material. Here we present a method based on the measurement of the radon daughter products which are deposited inside the material. Looking at the decay of 210Po allows us to directly measure the exponential diffusion profile characterized by the diffusion length. In addition we can determine the solubility of radon in PE. We also describe a second method to determine the diffusion constant based on the short-lived radon daughter products 218Po and 214Po, using the identical experimental setup. Measurements for regular polyethylene (PE) and High Molecular Weight Polyethylene (HMWPE) yielded diffusion lengths of (1.3±0.3) mm and (0.8±0.2) mm and solubilities of 0.5±0.1 and 0.7±0.2, respectively, for the first method; the diffusion lengths extracted from the second method are noticeably larger which may be caused by different experimental conditions during diffusion.

Fractal Theory and Field Cover Experiments: Implications for the Fractal Characteristics and Radon Diffusion Behavior of Soils and Rocks.

PubMed

Tan, Wanyu; Li, Yongmei; Tan, Kaixuan; Duan, Xianzhe; Liu, Dong; Liu, Zehua

2016-12-01

Radon diffusion and transport through different media is a complex process affected by many factors. In this study, the fractal theories and field covering experiments were used to study the fractal characteristics of particle size distribution (PSD) of six kinds of geotechnical materials (e.g., waste rock, sand, laterite, kaolin, mixture of sand and laterite, and mixture of waste rock and laterite) and their effects on radon diffusion. In addition, the radon diffusion coefficient and diffusion length were calculated. Moreover, new formulas for estimating diffusion coefficient and diffusion length functional of fractal dimension d of PSD were proposed. These results demonstrate the following points: (1) the fractal dimension d of the PSD can be used to characterize the property of soils and rocks in the studies of radon diffusion behavior; (2) the diffusion coefficient and diffusion length decrease with increasing fractal dimension of PSD; and (3) the effectiveness of final covers in reducing radon exhalation of uranium tailings impoundments can be evaluated on the basis of the fractal dimension of PSD of materials.

Fundamentals of Tribology; Proceedings of the International Conference on the Fundamentals of Tribology held at The Massachusetts Institute of Technology, Cambridge, MA

DTIC Science & Technology

1978-06-01

HDL). The locus of electrical centers of hydrated ions in contact with the electrode surface is known as the outer Helmholtz plane ( OHP ) while the...and then a more Crdual exponential decay in the diffuse double layer. The difference in potential between the OHP and the bulk electrolyte, i.e., the...rnntribution of the diffuse double layer, is called the electrokinetic or iC 275 (a) Wc IHP OHP GCL- BULK + + ELECTRO YTE + + + + +G+ + eS+ J f -A -A

Analysis of the moisture diffusion transfer through fibrous porous membrane used for waterproof breathable fabrics

NASA Astrophysics Data System (ADS)

Zhu, Fanglong; Zhou, Yu; Liu, Suyan

2013-10-01

In this paper, we propose a new fractal model to determine the moisture effective diffusivity of porous membrane such as expanded polytetrafluorethylene membrane, by taking account of both parallel and perpendicular channels to diffusion flow direction. With the consideration of both the Knudsen and bulk diffusion effect, a relationship between micro-structural parameters and effective moisture diffusivity is deduced. The effective moisture diffusivities predicted by the present fractal model are compared with moisture diffusion experiment data and calculated values obtained from other theoretical models.

Controls on debris flow bulking in proglacial gully networks on Mount Rainier, WA

NASA Astrophysics Data System (ADS)

Legg, N. T.; Meigs, A.; Grant, G. E.; Kennard, P.

2012-12-01

Conversion of floodwaters to debris flows due to sediment bulking continues to be a poorly understood phenomenon. This study examines the initiation zone of a series of six debris flows that originated in proglacial areas of catchments on the flank of Mount Rainier during one storm in 2006. One-meter spatial resolution aerial photographs and LiDAR DEMs acquired before and after the storm reveal the lack of a single mass failure to explain the debris flow deposits. Rather, the imagery show appreciable gully widening along reaches up to approximately 1.5 km in length. Based on gully discharges estimated from rainfall rates and estimates of sediment contribution from gully wall width change, we find that the sediment volumes contributed from gully walls are sufficient to bulk floodwaters up to debris flow concentrations. Points in gullies where width change began (upstream limit) in 2006 have a power law trend (R2 = 0.58) in terms of slope-drainage area. Reaches with noticeable width change, which we refer to as bulking reaches (BR), plot along a similar trend with greater drainage areas and gentler slopes. We then extracted slope and drainage area of all proglacial drainage networks to examine differences in morphology between debris flow basins (DFB) and non-debris flow basins (NDFB), hypothesizing that DFB would have a greater portion of their drainage networks with similar morphology to BR than NDFB. A comparison of total network length with greater slope and area than BR reveals that the two basins types are not statistically different. Lengths of the longest reaches with greater slope and drainage area than the BR trend, however, are statistically longer in DFB than in the NDFBs (p<0.05). These results suggest that debris flow initiation by sediment bulking does not operate as a simple threshold phenomenon in slope-area space. Instead debris flow initiation via bulking depends upon slope, drainage area, and gully length. We suspect the dependence on length relates to the poorly understood bulking process where feedback mechanisms working to progressively increase sediment concentrations likely operate. The apparent length dependence revealed in this study requires a shift in thought about the conditions leading to debris flow generation in catchments dominated by unconsolidated and transportable material.

Electron-hole diffusion lengths >175 μm in solution-grown CH 3NH 3PbI 3 single crystals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dong, Qingfeng; Fang, Yanjun; Shao, Yuchuan

Long, balanced electron and hole diffusion lengths greater than 100 nanometers in the polycrystalline organolead trihalide compound CH 3NH 3PbI 3 are critical for highly efficient perovskite solar cells. We found that the diffusion lengths in CH 3NH 3PbI 3 single crystals grown by a solution-growth method can exceed 175 micrometers under 1 sun (100 mW cm –2) illumination and exceed 3 millimeters under weak light for both electrons and holes. The internal quantum efficiencies approach 100% in 3-millimeter-thick single-crystal perovskite solar cells under weak light. These long diffusion lengths result from greater carrier mobility, longer lifetime, and much smallermore » trap densities in the single crystals than in polycrystalline thin films. As a result, the long carrier diffusion lengths enabled the use of CH 3NH 3PbI 3 in radiation sensing and energy harvesting through the gammavoltaic effect, with an efficiency of 3.9% measured with an intense cesium-137 source.« less

Electron-hole diffusion lengths >175 μm in solution-grown CH 3NH 3PbI 3 single crystals

DOE PAGES

Dong, Qingfeng; Fang, Yanjun; Shao, Yuchuan; ...

2015-02-27

Long, balanced electron and hole diffusion lengths greater than 100 nanometers in the polycrystalline organolead trihalide compound CH 3NH 3PbI 3 are critical for highly efficient perovskite solar cells. We found that the diffusion lengths in CH 3NH 3PbI 3 single crystals grown by a solution-growth method can exceed 175 micrometers under 1 sun (100 mW cm –2) illumination and exceed 3 millimeters under weak light for both electrons and holes. The internal quantum efficiencies approach 100% in 3-millimeter-thick single-crystal perovskite solar cells under weak light. These long diffusion lengths result from greater carrier mobility, longer lifetime, and much smallermore » trap densities in the single crystals than in polycrystalline thin films. As a result, the long carrier diffusion lengths enabled the use of CH 3NH 3PbI 3 in radiation sensing and energy harvesting through the gammavoltaic effect, with an efficiency of 3.9% measured with an intense cesium-137 source.« less

Site-specific hydration and dehydration of San Carlos olivine

NASA Astrophysics Data System (ADS)

Ferriss, E.; Plank, T. A.; Walker, D.

2016-12-01

Hydrogen incorporation and diffusion in olivine is critical to understanding fundamental Earth processes such as mantle rheology, plate tectonics, melt generation and magma ascent. Interpreting measured H profiles in olivine requires a more comprehensive understanding of H point defect reactions than currently exists because H diffusivity (D) ranges over 6 orders of magnitude, from slow diffusing H incorporated as (4H+)Si­ [1] to rapid `proton-polaron' bulk H diffusion [2]. Here we present the first experiments on H diffusing into and then out of Fe-bearing olivine using the whole-block method [3], which allows a finely-resolved time series of H profiles in 3 crystallographic directions using the same sample for all dehydration steps. A piece of nearly-dry, oriented San Carlos olivine was hydrated in a piston cylinder apparatus using H2O and solid buffers of Ni/NiO and San Carlos olivine and enstatite at 800 °C and 10 kbar for 17.5 hours, just long enough to saturate the `proton-polaron' mechanism. The sample was then dehydrated in a CO/CO2 gas-mixing furnace at 800°C and 10-14 bar fO2 for total heating times of 1, 3, 7, 13, 19, 43, and 68 hrs, at which point most, but not all, of the H had left the crystal. FTIR profiles at 1, 3, and 7 hours show bulk H profiles consistent with `proton-polaron' diffusion. Later the pace of dehydration slowed, and in several cases the bulk H profile shape differed from what would be expected during simple diffusive loss. The small peak at 3600 cm-1, (4H+)Si, remained essentially unchanged throughout all experiments. The peak at 3573 cm-1, (Ti4+)Mg(2H+)Mg, was initially present but tiny, grew to become the largest peak after hydration, and then during dehydration returned to its initial height. The apparent diffusivity of this peak during hydration and the initial stages of dehydration is 4 orders of magnitude faster than the same peak in synthetic forsterite [2]. Peaks at 3542, 3525, 3489, and 3480 cm-1 were not present initially, grew during hydration, and were removed completely during dehydration. No lower-wavenumber H peaks were observed. These results represent a major step toward reconciling the peak-specific understanding of H diffusion [1] with the 2-mechanism H bulk diffusion model [2]. [1] Padrón-Navarta et al. 2014 [2] Kohlstedt & Mackwell 1998 [3] Ferriss et al. 2015

Probing sub-alveolar length scales with hyperpolarized-gas diffusion NMR

NASA Astrophysics Data System (ADS)

Miller, Wilson; Carl, Michael; Mooney, Karen; Mugler, John; Cates, Gordon

2009-05-01

Diffusion MRI of the lung is a promising technique for detecting alterations of normal lung microstructure in diseases such as emphysema. The length scale being probed using this technique is related to the time scale over which the helium-3 or xenon-129 diffusion is observed. We have developed new MR pulse sequence methods for making diffusivity measurements at sub-millisecond diffusion times, allowing one to probe smaller length scales than previously possible in-vivo, and opening the possibility of making quantitative measurements of the ratio of surface area to volume (S/V) in the lung airspaces. The quantitative accuracy of simulated and experimental measurements in microstructure phantoms will be discussed, and preliminary in-vivo results will be presented.

Kinetic multi-layer model of aerosol surface and bulk chemistry (KM-SUB): the influence of interfacial transport and bulk diffusion on the oxidation of oleic acid by ozone

NASA Astrophysics Data System (ADS)

Shiraiwa, Manabu; Pfrang, Christian; Pöschl, Ulrich

2010-05-01

Aerosols are ubiquitous in the atmosphere and have strong effects on climate and public health. Gas-particle interactions can significantly change the physical and chemical properties of aerosols such as toxicity, reactivity, hygroscopicity and radiative properties. Chemical reactions and mass transport lead to continuous transformation and changes in the composition of atmospheric aerosols ("chemical aging"). Resistor model formulations are widely used to describe and investigate heterogeneous reactions and multiphase processes in laboratory, field and model studies of atmospheric chemistry. The traditional resistor models, however, are usually based on simplifying assumptions such as steady state conditions, homogeneous mixing, and limited numbers of non-interacting species and processes. In order to overcome these limitations, Pöschl, Rudich and Ammann have developed a kinetic model framework (PRA framework) with a double-layer surface concept and universally applicable rate equations and parameters for mass transport and chemical reactions at the gas-particle interface of aerosols and clouds [1]. Based on the PRA framework, we present a novel kinetic multi-layer model that explicitly resolves mass transport and chemical reaction at the surface and in the bulk of aerosol particles (KM-SUB) [2]. The model includes reversible adsorption, surface reactions and surface-bulk exchange as well as bulk diffusion and reaction. Unlike earlier models, KM-SUB does not require simplifying assumptions about steady-state conditions and radial mixing. The temporal evolution and concentration profiles of volatile and non-volatile species at the gas-particle interface and in the particle bulk can be modeled along with surface concentrations and gas uptake coefficients. In this study we explore and exemplify the effects of bulk diffusion on the rate of reactive gas uptake for a simple reference system, the ozonolysis of oleic acid particles, in comparison to experimental data and earlier model studies. We demonstrate how KM-SUB can be used to interpret and analyze experimental data from laboratory studies, and how the results can be extrapolated to atmospheric conditions. In particular, we show how interfacial transport and bulk transport, i.e., surface accommodation, bulk accommodation and bulk diffusion, influence the kinetics of the chemical reaction. Sensitivity studies suggest that in fine air particulate matter oleic acid and compounds with similar reactivity against ozone (C=C double bonds) can reach chemical life-times of multiple hours only if they are embedded in a (semi-)solid matrix with very low diffusion coefficients (~10-10 cm2 s-1). Depending on the complexity of the investigated system, unlimited numbers of volatile and non-volatile species and chemical reactions can be flexibly added and treated with KM-SUB. We propose and intend to pursue the application of KM-SUB as a basis for the development of a detailed master mechanism of aerosol chemistry as well as for the derivation of simplified but realistic parameterizations for large-scale atmospheric and climate models. References [1] Pöschl et al., Atmos. Chem. and Phys., 7, 5989-6023 (2007). [2] Shiraiwa et al., Atmos. Chem. Phys. Discuss., 10, 281-326 (2010).

Multimodel analysis of anisotropic diffusive tracer-gas transport in a deep arid unsaturated zone

USGS Publications Warehouse

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.

Molecular diffusion of stable water isotopes in polar firn as a proxy for past temperatures

NASA Astrophysics Data System (ADS)

Holme, Christian; Gkinis, Vasileios; Vinther, Bo M.

2018-03-01

Polar precipitation archived in ice caps contains information on past temperature conditions. Such information can be retrieved by measuring the water isotopic signals of δ18O and δD in ice cores. These signals have been attenuated during densification due to molecular diffusion in the firn column, where the magnitude of the diffusion is isotopologue specific and temperature dependent. By utilizing the differential diffusion signal, dual isotope measurements of δ18O and δD enable multiple temperature reconstruction techniques. This study assesses how well six different methods can be used to reconstruct past surface temperatures from the diffusion-based temperature proxies. Two of the methods are based on the single diffusion lengths of δ18O and δD , three of the methods employ the differential diffusion signal, while the last uses the ratio between the single diffusion lengths. All techniques are tested on synthetic data in order to evaluate their accuracy and precision. We perform a benchmark test to thirteen high resolution Holocene data sets from Greenland and Antarctica, which represent a broad range of mean annual surface temperatures and accumulation rates. Based on the benchmark test, we comment on the accuracy and precision of the methods. Both the benchmark test and the synthetic data test demonstrate that the most precise reconstructions are obtained when using the single isotope diffusion lengths, with precisions of approximately 1.0 °C . In the benchmark test, the single isotope diffusion lengths are also found to reconstruct consistent temperatures with a root-mean-square-deviation of 0.7 °C . The techniques employing the differential diffusion signals are more uncertain, where the most precise method has a precision of 1.9 °C . The diffusion length ratio method is the least precise with a precision of 13.7 °C . The absolute temperature estimates from this method are also shown to be highly sensitive to the choice of fractionation factor parameterization.

Measuring charge carrier diffusion in coupled colloidal quantum dot solids.

PubMed

Zhitomirsky, David; Voznyy, Oleksandr; Hoogland, Sjoerd; Sargent, Edward H

2013-06-25

Colloidal quantum dots (CQDs) are attractive materials for inexpensive, room-temperature-, and solution-processed optoelectronic devices. A high carrier diffusion length is desirable for many CQD device applications. In this work we develop two new experimental methods to investigate charge carrier diffusion in coupled CQD solids under charge-neutral, i.e., undepleted, conditions. The methods take advantage of the quantum-size-effect tunability of our materials, utilizing a smaller-bandgap population of quantum dots as a reporter system. We develop analytical models of diffusion in 1D and 3D structures that allow direct extraction of diffusion length from convenient parametric plots and purely optical measurements. We measure several CQD solids fabricated using a number of distinct methods and having significantly different doping and surface ligand treatments. We find that CQD materials recently reported to achieve a certified power conversion efficiency of 7% with hybrid organic-inorganic passivation have a diffusion length of 80 ± 10 nm. The model further allows us to extract the lifetime, trap density, mobility, and diffusion coefficient independently in each material system. This work will facilitate further progress in extending the diffusion length, ultimately leading to high-quality CQD solid semiconducting materials and improved CQD optoelectronic devices, including CQD solar cells.

Assessment of passive muscle elongation using Diffusion Tensor MRI: Correlation between fiber length and diffusion coefficients.

PubMed

Mazzoli, Valentina; Oudeman, Jos; Nicolay, Klaas; Maas, Mario; Verdonschot, Nico; Sprengers, Andre M; Nederveen, Aart J; Froeling, Martijn; Strijkers, Gustav J

2016-12-01

In this study we investigated the changes in fiber length and diffusion parameters as a consequence of passive lengthening and stretching of the calf muscles. We hypothesized that changes in radial diffusivity (RD) are caused by changes in the muscle fiber cross sectional area (CSA) as a consequence of lengthening and shortening of the muscle. Diffusion Tensor MRI (DT-MRI) measurements were made twice in five healthy volunteers, with the foot in three different positions (30° plantarflexion, neutral position and 15° dorsiflexion). The muscles of the calf were manually segmented on co-registered high resolution anatomical scans, and maps of RD and axial diffusivity (AD) were reconstructed from the DT-MRI data. Fiber tractography was performed and mean fiber length was calculated for each muscle group. Significant negative correlations were found between the changes in RD and changes in fiber length in the dorsiflexed and plantarflexed positions, compared with the neutral foot position. Changes in AD did not correlate with changes in fiber length. Assuming a simple cylindrical model with constant volume for the muscle fiber, the changes in the muscle fiber CSA were calculated from the changes in fiber length. In line with our hypothesis, we observed a significant positive correlation of the CSA with the measured changes in RD. In conclusion, we showed that changes in diffusion coefficients induced by passive muscle stretching and lengthening can be explained by changes in muscle CSA, advancing the physiological interpretation of parameters derived from skeletal muscle DT-MRI. Copyright © 2016 John Wiley & Sons, Ltd.

THE DIFFUSION LENGTH OF THERMAL NEUTRONS IN PORTLAND CONCRETE

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dugdale, R.A.; Healy, E.

1957-10-01

A measurement of the diffusion length of thermal neutrons in Portland concrete, originally raade by Salmon two years previously, has been repeated. An apparent decrease from 7.04 cm to 6.61 cm has oocurred. This change, which is only four times the standard deviation of the result, could be due to a small increase in water content. In assessing the amount required, a discrepancy between calculated and measured diffusion length was found. Possible explanations of the discrepancy are discussed. (auth)

A comparison of partially specular radiosity and ray tracing for room acoustics modeling

NASA Astrophysics Data System (ADS)

Beamer, C. Walter; Muehleisen, Ralph T.

2005-04-01

Partially specular (PS) radiosity is an extended form of the general radiosity method. Acoustic radiosity is a form of bulk transfer of radiant acoustic energy. This bulk transfer is accomplished through a system of energy balance equations that relate the bulk energy transfer of each surface in the system to all other surfaces in the system. Until now acoustic radiosity has been limited to modeling only diffuse surface reflection. The new PS acoustic radiosity method can model all real surface types, diffuse, specular and everything in between. PS acoustic radiosity also models all real source types and distributions, not just point sources. The results of the PS acoustic radiosity method are compared to those of well known ray tracing programs. [Work supported by NSF.

Apparatus and method for excluding gas from a liquid

DOEpatents

Murphy, Jr., Robert J.

1985-01-01

The present invention is directed to an apparatus and method for preventing diffusion of a gas under high pressure into the bulk of a liquid filling a substantially closed chamber. This apparatus and method is particularly useful in connection with test devices for testing fluid characteristics under harsh conditions of extremely high pressure and high temperature. These devices typically pressurize the liquid by placing the liquid in pressure and fluid communication with a high pressure inert gas. The apparatus and method of the present invention prevent diffusion of the pressurizing gas into the bulk of the test liquid by decreasing the chamber volume at a rate sufficient to maintain the bulk of the liquid free of absorbed or dissolved gas by expelling that portion of the liquid which is contaminated by the pressurizing gas.

Diffuse Reflectance Infrared Fourier Transform Spectroscopy for the Determination of Asbestos Species in Bulk Building Materials

PubMed Central

Accardo, Grazia; Cioffi, Raffaeke; Colangelo, Francesco; d’Angelo, Raffaele; De Stefano, Luca; Paglietti, Fderica

2014-01-01

Diffuse reflectance infrared Fourier transform (DRIFT) spectroscopy is a well-known technique for thin film characterization. Since all asbestos species exhibit intense adsorptions peaks in the 4000–400 cm−1 region of the infrared spectrum, a quantitative analysis of asbestos in bulk samples by DRIFT is possible. In this work, different quantitative analytical procedures have been used to quantify chrysotile content in bulk materials produced by building requalification: partial least squares (PLS) chemometrics, the Linear Calibration Curve Method (LCM) and the Method of Additions (MoA). Each method has its own pros and cons, but all give affordable results for material characterization: the amount of asbestos (around 10%, weight by weight) can be determined with precision and accuracy (errors less than 0.1). PMID:28788467

Effective defect diffusion lengths in Ar-ion bombarded 3C-SiC

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bayu Aji, L. B.; Wallace, J. B.; Shao, L.

Above room temperature, SiC exhibits pronounced processes of diffusion and interaction of radiation-generated point defects. Here, we use the recently developed pulsed ion beam method to measure effective defect diffusion lengths in 3C-SiC bombarded in the temperature range of 25–200 °C with 500 keV Ar ions. Results reveal a diffusion length of ~10 nm, which exhibits a weak temperature dependence, changing from 9 to 13 nm with increasing temperature. Lastly, these results have important implications for understanding and predicting radiation damage in SiC and for the development of radiation-resistant materials via interface-mediated defect reactions.

Effective defect diffusion lengths in Ar-ion bombarded 3C-SiC

DOE PAGES

Bayu Aji, L. B.; Wallace, J. B.; Shao, L.; ...

2016-04-14

Above room temperature, SiC exhibits pronounced processes of diffusion and interaction of radiation-generated point defects. Here, we use the recently developed pulsed ion beam method to measure effective defect diffusion lengths in 3C-SiC bombarded in the temperature range of 25–200 °C with 500 keV Ar ions. Results reveal a diffusion length of ~10 nm, which exhibits a weak temperature dependence, changing from 9 to 13 nm with increasing temperature. Lastly, these results have important implications for understanding and predicting radiation damage in SiC and for the development of radiation-resistant materials via interface-mediated defect reactions.

Experimental measurement of coil-rod-coil block copolymer tracer diffusion through entangled coil homopolymers

PubMed Central

Wang, Muzhou; Timachova, Ksenia; Olsen, Bradley D.

2014-01-01

The diffusion of coil-rod-coil triblock copolymers in entangled coil homopolymers is experimentally measured and demonstrated to be significantly slower than rod or coil homopolymers of the same molecular weight. A model coil-rod-coil triblock was prepared by expressing rodlike alanine-rich α-helical polypeptides in E. coli and conjugating coillike poly(ethylene oxide) (PEO) to both ends to form coil-rod-coil triblock copolymers. Tracer diffusion through entangled PEO homopolymer melts was measured using forced Rayleigh scattering at various rod lengths, coil molecular weights, and coil homopolymer concentrations. For rod lengths, L, that are close to the entanglementh length, a, the ratio between triblock diffusivity and coil homopolymer diffusivity decreases monotonically and is only a function of L/a, in quantitative agreement with previous simulation results. For large rod lengths, diffusion follows an arm retraction scaling, which is also consistent with previous theoretical predictions. These experimental results support the key predictions of theory and simulation, suggesting that the mismatch in curvature between rod and coil entanglement tubes leads to the observed diffusional slowing. PMID:25484454

Diffusion-limited mixing by incompressible flows

NASA Astrophysics Data System (ADS)

Miles, Christopher J.; Doering, Charles R.

2018-05-01

Incompressible flows can be effective mixers by appropriately advecting a passive tracer to produce small filamentation length scales. In addition, diffusion is generally perceived as beneficial to mixing due to its ability to homogenize a passive tracer. However we provide numerical evidence that, in cases where advection and diffusion are both actively present, diffusion may produce negative effects by limiting the mixing effectiveness of incompressible optimal flows. This limitation appears to be due to the presence of a limiting length scale given by a generalised Batchelor length (Batchelor 1959 J. Fluid Mech. 5 113–33). This length scale limitation may in turn affect long-term mixing rates. More specifically, we consider local-in-time flow optimisation under energy and enstrophy flow constraints with the objective of maximising the mixing rate. We observe that, for enstrophy-bounded optimal flows, the strength of diffusion may not impact the long-term mixing rate. For energy-constrained optimal flows, however, an increase in the strength of diffusion can decrease the mixing rate. We provide analytical lower bounds on mixing rates and length scales achievable under related constraints (point-wise bounded speed and rate-of-strain) by extending the work of Lin et al (2011 J. Fluid Mech. 675 465–76) and Poon (1996 Commun. PDE 21 521–39).

Analysis of the interaction of an electron beam with a solar cell. I. II

NASA Technical Reports Server (NTRS)

Von Roos, O.

1978-01-01

The short-circuit current generated by the electron beam of a scanning electron microscope when it impinges on the N-P junction of a solar cell is known to be dependent on the configuration used to investigate the cell's response, and the situation for one specific configuration is analyzed. This configuration is the case in which the highly collimated electron beam strikes the edge of a planar junction a variable distance away from the edge of the depletion layer. An earlier treatment is generalized to encompass the ohmic contact at the back surface. The analysis employing Fourier and Wiener-Hopf techniques shows that it is impractical to determine the bulk diffusion length of a solar cell by a SEM used in the studied configuration unless the ohmic contact is partially removed.

Mesoporous nanocrystalline film architecture for capacitive storage devices

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dunn, Bruce S.; Tolbert, Sarah H.; Wang, John

A mesoporous, nanocrystalline, metal oxide construct particularly suited for capacitive energy storage that has an architecture with short diffusion path lengths and large surface areas and a method for production are provided. Energy density is substantially increased without compromising the capacitive charge storage kinetics and electrode demonstrates long term cycling stability. Charge storage devices with electrodes using the construct can use three different charge storage mechanisms immersed in an electrolyte: (1) cations can be stored in a thin double layer at the electrode/electrolyte interface (non-faradaic mechanism); (2) cations can interact with the bulk of an electroactive material which then undergoesmore » a redox reaction or phase change, as in conventional batteries (faradaic mechanism); or (3) cations can electrochemically adsorb onto the surface of a material through charge transfer processes (faradaic mechanism).« less

A Cosserat crystal plasticity and phase field theory for grain boundary migration

NASA Astrophysics Data System (ADS)

Ask, Anna; Forest, Samuel; Appolaire, Benoit; Ammar, Kais; Salman, Oguz Umut

2018-06-01

The microstructure evolution due to thermomechanical treatment of metals can largely be described by viscoplastic deformation, nucleation and grain growth. These processes take place over different length and time scales which present significant challenges when formulating simulation models. In particular, no overall unified field framework exists to model concurrent viscoplastic deformation and recrystallization and grain growth in metal polycrystals. In this work a thermodynamically consistent diffuse interface framework incorporating crystal viscoplasticity and grain boundary migration is elaborated. The Kobayashi-Warren-Carter (KWC) phase field model is extended to incorporate the full mechanical coupling with material and lattice rotations and evolution of dislocation densities. The Cosserat crystal plasticity theory is shown to be the appropriate framework to formulate the coupling between phase field and mechanics with proper distinction between bulk and grain boundary behaviour.

Exciton diffusion coefficient measurement in ZnO nanowires under electron beam irradiation.

PubMed

Donatini, Fabrice; Pernot, Julien

2018-03-09

In semiconductor nanowires (NWs) the exciton diffusion coefficient can be determined using a scanning electron microscope fitted with a cathodoluminescence system. High spatial and temporal resolution cathodoluminescence experiments are needed to measure independently the exciton diffusion length and lifetime in single NWs. However, both diffusion length and lifetime can be affected by the electron beam bombardment during observation and measurement. Thus, in this work the exciton lifetime in a ZnO NW is measured versus the electron beam dose (EBD) via a time-resolved cathodoluminescence experiment with a temporal resolution of 50 ps. The behavior of the measured exciton lifetime is consistent with our recent work on the EBD dependence of the exciton diffusion length in similar NWs investigated under comparable SEM conditions. Combining the two results, the exciton diffusion coefficient in ZnO is determined at room temperature and is found constant over the full span of EBD.

Ray-theory approach to electrical-double-layer interactions.

PubMed

Schnitzer, Ory

2015-02-01

A novel approach is presented for analyzing the double-layer interaction force between charged particles in electrolyte solution, in the limit where the Debye length is small compared with both interparticle separation and particle size. The method, developed here for two planar convex particles of otherwise arbitrary geometry, yields a simple asymptotic approximation limited to neither small zeta potentials nor the "close-proximity" assumption underlying Derjaguin's approximation. Starting from the nonlinear Poisson-Boltzmann formulation, boundary-layer solutions describing the thin diffuse-charge layers are asymptotically matched to a WKBJ expansion valid in the bulk, where the potential is exponentially small. The latter expansion describes the bulk potential as superposed contributions conveyed by "rays" emanating normally from the boundary layers. On a special curve generated by the centers of all circles maximally inscribed between the two particles, the bulk stress-associated with the ray contributions interacting nonlinearly-decays exponentially with distance from the center of the smallest of these circles. The force is then obtained by integrating the traction along this curve using Laplace's method. We illustrate the usefulness of our theory by comparing it, alongside Derjaguin's approximation, with numerical simulations in the case of two parallel cylinders at low potentials. By combining our result and Derjaguin's approximation, the interaction force is provided at arbitrary interparticle separations. Our theory can be generalized to arbitrary three-dimensional geometries, nonideal electrolyte models, and other physical scenarios where exponentially decaying fields give rise to forces.

Plasmon enhanced power conversion efficiency in inverted bulk heterojunction organic solar cell

NASA Astrophysics Data System (ADS)

Mohan, Minu; Ramkumar, S.; Namboothiry, Manoj A. G.

2017-08-01

P3HT:PCBM is one of the most studied polymer-fullerene system. However the reported power conversion efficiency (PCE) values falls within the range of 4% to 5%. The thin film architecture in OPVs exhibits low PCE compared to inorganic photovoltaic cells. This is mainly due to the low exciton diffusion length that limits the active layer thickness which in turn reduces the absorption of incident light. Several strategies are adapted in order to increase the absorption in the active layer without increasing the film thickness. Inclusion of metal nanoparticles into the polymer layer of bulk heterojunction (BHJ) solar cells is one of the promising methods. Incorporation of metal nanostructures increases the absorption of organic materials due to the high electromagnetic field strength in the vicinity of the excited surface plasmons. In this work, we used 60 nm Au plasmonic structures to improve the efficiency of organic solar cell. The prepared metal nano structures were characterized through scanning electron microscopy (SEM), and UV-Visible spectroscopy techniques. These prepared metallic nanoparticles can be incorporated either into the electron transport layer (ETL) or into the active P3HT:PC71BM layer. The effect of incorporation of plasmonic gold (Au) nanoparticle in the inverted bulk heterojunction organic photovoltaic cells (OPVs) of P3HT:PC71BM fabricated in ambient air condition is in progress. Initial studies shows an 8.5% enhancement in the PCE with the incorporation of Au nanoparticles under AM1.5G light of intensity 1 Sun.

Anomalous Surface Diffusion of Protons on Lipid Membranes

PubMed Central

Wolf, Maarten G.; Grubmüller, Helmut; Groenhof, Gerrit

2014-01-01

The cellular energy machinery depends on the presence and properties of protons at or in the vicinity of lipid membranes. To asses the energetics and mobility of a proton near a membrane, we simulated an excess proton near a solvated DMPC bilayer at 323 K, using a recently developed method to include the Grotthuss proton shuttling mechanism in classical molecular dynamics simulations. We obtained a proton surface affinity of −13.0 ± 0.5 kJ mol−1. The proton interacted strongly with both lipid headgroup and linker carbonyl oxygens. Furthermore, the surface diffusion of the proton was anomalous, with a subdiffusive regime over the first few nanoseconds, followed by a superdiffusive regime. The time- and distance dependence of the proton surface diffusion coefficient within these regimes may also resolve discrepancies between previously reported diffusion coefficients. Our simulations show that the proton anomalous surface diffusion originates from restricted diffusion in two different surface-bound states, interrupted by the occasional bulk-mediated long-range surface diffusion. Although only a DMPC membrane was considered in this work, we speculate that the restrictive character of the on-surface diffusion is highly sensitive to the specific membrane conditions, which can alter the relative contributions of the surface and bulk pathways to the overall diffusion process. Finally, we discuss the implications of our findings for the energy machinery. PMID:24988343

Anomalous surface diffusion of protons on lipid membranes.

PubMed

Wolf, Maarten G; Grubmüller, Helmut; Groenhof, Gerrit

2014-07-01

The cellular energy machinery depends on the presence and properties of protons at or in the vicinity of lipid membranes. To asses the energetics and mobility of a proton near a membrane, we simulated an excess proton near a solvated DMPC bilayer at 323 K, using a recently developed method to include the Grotthuss proton shuttling mechanism in classical molecular dynamics simulations. We obtained a proton surface affinity of -13.0 ± 0.5 kJ mol(-1). The proton interacted strongly with both lipid headgroup and linker carbonyl oxygens. Furthermore, the surface diffusion of the proton was anomalous, with a subdiffusive regime over the first few nanoseconds, followed by a superdiffusive regime. The time- and distance dependence of the proton surface diffusion coefficient within these regimes may also resolve discrepancies between previously reported diffusion coefficients. Our simulations show that the proton anomalous surface diffusion originates from restricted diffusion in two different surface-bound states, interrupted by the occasional bulk-mediated long-range surface diffusion. Although only a DMPC membrane was considered in this work, we speculate that the restrictive character of the on-surface diffusion is highly sensitive to the specific membrane conditions, which can alter the relative contributions of the surface and bulk pathways to the overall diffusion process. Finally, we discuss the implications of our findings for the energy machinery. Copyright © 2014 Biophysical Society. Published by Elsevier Inc. All rights reserved.

A study of deformation and strain induced in bulk by the oxide layers formation on a Fe-Cr-Al alloy in high-temperature liquid Pb-Bi eutectic

DOE PAGES

Popovic, M. P.; Chen, K.; Shen, H.; ...

2018-03-29

At elevated temperatures, heavy liquid metals and their alloys are known to create a highly corrosive environment that causes irreversible degradation of most iron-based materials. In this paper, it has been found that an appropriate concentration of oxygen in the liquid alloy can significantly reduce this issue by creating a passivating oxide scale that controls diffusion, especially if Al is present in Fe-based materials (by Al-oxide formation). However, the increase of the temperature and of oxygen content in liquid phase leads to the increase of oxygen diffusion into bulk, and to promotion of the internal Al oxidation. This can causemore » a strain in bulk near the oxide layer, due either to mismatch between the thermal expansion coefficients of the oxides and bulk material, or to misfit of the crystal lattices (bulk vs. oxides). This work investigates the strain induced into proximal bulk of a Fe-Cr-Al alloy by oxide layers formation in liquid lead-bismuth eutectic utilizing synchrotron X-ray Laue microdiffraction. Finally, it is found that internal oxidation is the most likely cause for the strain in the metal rather than thermal expansion mismatch as a two-layer problem.« less

A study of deformation and strain induced in bulk by the oxide layers formation on a Fe-Cr-Al alloy in high-temperature liquid Pb-Bi eutectic

DOE Office of Scientific and Technical Information (OSTI.GOV)

Popovic, M. P.; Chen, K.; Shen, H.

At elevated temperatures, heavy liquid metals and their alloys are known to create a highly corrosive environment that causes irreversible degradation of most iron-based materials. In this paper, it has been found that an appropriate concentration of oxygen in the liquid alloy can significantly reduce this issue by creating a passivating oxide scale that controls diffusion, especially if Al is present in Fe-based materials (by Al-oxide formation). However, the increase of the temperature and of oxygen content in liquid phase leads to the increase of oxygen diffusion into bulk, and to promotion of the internal Al oxidation. This can causemore » a strain in bulk near the oxide layer, due either to mismatch between the thermal expansion coefficients of the oxides and bulk material, or to misfit of the crystal lattices (bulk vs. oxides). This work investigates the strain induced into proximal bulk of a Fe-Cr-Al alloy by oxide layers formation in liquid lead-bismuth eutectic utilizing synchrotron X-ray Laue microdiffraction. Finally, it is found that internal oxidation is the most likely cause for the strain in the metal rather than thermal expansion mismatch as a two-layer problem.« less

Surface photovoltage method extended to silicon solar cell junction

NASA Technical Reports Server (NTRS)

Wang, E. Y.; Baraona, C. R.; Brandhorst, H. W., Jr.

1974-01-01

The conventional surface photovoltage (SPV) method is extended to the measurement of the minority carrier diffusion length in diffused semiconductor junctions of the type used in a silicon solar cell. The minority carrier diffusion values obtained by the SPV method agree well with those obtained by the X-ray method. Agreement within experimental error is also obtained between the minority carrier diffusion lengths in solar cell diffusion junctions and in the same materials with n-regions removed by etching, when the SPV method was used in the measurements.

Determination of gaseous fission product behavior near the cerium dioxide Σ 3 (111)/[1 1 ¯ 0] tilt grain boundary via first-principles study

DOE PAGES

Xi, Jianqi; Liu, Bin; Xu, Haixuan; ...

2017-12-02

We presenmore » t that grain boundaries (GBs) are the most abundant structural defects in nanostructured nuclear fuels and play an important role in determining fission product behavior, which further affects the performance of nuclear fuels. In this work, cerium dioxide (CeO 2) is used as a surrogate material for mixed oxide fuels to understand gaseous fission product behavior, specifically Xe. First-principles calculations are employed to comprehensively study the behavior of Xe and trap sites for Xe near the Σ 3 (111)/[1 1 ¯ 0] grain boundary in CeO 2, which will provide guidance on overall trends for Xe stability and diffusion at grain boundaries vs in the bulk. Significant segregation behavior of trap sites, regardless of charge states, is observed near the GB. This is mainly ascribed to the local atomic structure near the GB, which results in weaker bond strength and more negative segregation energies. For Xe, however, the segregation profile near the GB is different. Our calculations show that, as the size of trap sites increases, the segregation propensity of Xe is reduced. In addition, under hyper-stoichiometric conditions, the solubility of Xe trapped at the GB is significantly higher than that in the bulk, suggesting higher Xe concentration than that in the bulk. The results of this work demonstrate that the diffusion mechanism of Xe in CeO 2 is comparable to that in UO 2. The diffusion activation energies of Xe atoms in the Σ3GB are lower than that in the bulk CeO 2. Lastly, these results suggest that the diffusivity of Xe atoms is higher along the GB than that in the bulk, which enhances the aggregation of Xe atoms near the GB.« less

Determination of gaseous fission product behavior near the cerium dioxide Σ 3 (111)/[1 1 ¯ 0] tilt grain boundary via first-principles study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xi, Jianqi; Liu, Bin; Xu, Haixuan

We presenmore » t that grain boundaries (GBs) are the most abundant structural defects in nanostructured nuclear fuels and play an important role in determining fission product behavior, which further affects the performance of nuclear fuels. In this work, cerium dioxide (CeO 2) is used as a surrogate material for mixed oxide fuels to understand gaseous fission product behavior, specifically Xe. First-principles calculations are employed to comprehensively study the behavior of Xe and trap sites for Xe near the Σ 3 (111)/[1 1 ¯ 0] grain boundary in CeO 2, which will provide guidance on overall trends for Xe stability and diffusion at grain boundaries vs in the bulk. Significant segregation behavior of trap sites, regardless of charge states, is observed near the GB. This is mainly ascribed to the local atomic structure near the GB, which results in weaker bond strength and more negative segregation energies. For Xe, however, the segregation profile near the GB is different. Our calculations show that, as the size of trap sites increases, the segregation propensity of Xe is reduced. In addition, under hyper-stoichiometric conditions, the solubility of Xe trapped at the GB is significantly higher than that in the bulk, suggesting higher Xe concentration than that in the bulk. The results of this work demonstrate that the diffusion mechanism of Xe in CeO 2 is comparable to that in UO 2. The diffusion activation energies of Xe atoms in the Σ3GB are lower than that in the bulk CeO 2. Lastly, these results suggest that the diffusivity of Xe atoms is higher along the GB than that in the bulk, which enhances the aggregation of Xe atoms near the GB.« less

Two-stage bulk electron heating in the diffusion region of anti-parallel symmetric reconnection

DOE Office of Scientific and Technical Information (OSTI.GOV)

Le, Ari Yitzchak; Egedal, Jan; Daughton, William Scott

2016-10-13

Electron bulk energization in the diffusion region during anti-parallel symmetric reconnection entails two stages. First, the inflowing electrons are adiabatically trapped and energized by an ambipolar parallel electric field. Next, the electrons gain energy from the reconnection electric field as they undergo meandering motion. These collisionless mechanisms have been described previously, and they lead to highly structured electron velocity distributions. Furthermore, a simplified control-volume analysis gives estimates for how the net effective heating scales with the upstream plasma conditions in agreement with fully kinetic simulations and spacecraft observations.

X ray absorption by dark nebulae (HEAO-2 guest investigator program)

NASA Technical Reports Server (NTRS)

Sanders, W. T.

1991-01-01

A study is described of data obtained from the Imaging Proportional Counter (IPC) x ray detector aboard the HEAO-2 satellite (Einstein Observatory). The research project involved a search for absorption of diffuse low energy x ray background emission by galactic dark nebulae. The commonly accepted picture that the bulk of the C band emission originates locally, closer that a few hundred parsec, and the bulk of the M band emission originates farther away than a few hundred parsec, was tested. The idea was to look for evidence of absorption of the diffuse background radiation by nearby interstellar clouds.

Computational analysis of electrokinetically driven flow mixing in microchannels with patterned blocks

NASA Astrophysics Data System (ADS)

Chang, C.-C.; Yang, R.-J.

2004-04-01

Electroosmotic flow in microchannels is restricted to low Reynolds number regimes characterized by extremely weak inertia forces and laminar flow. Consequently, the mixing of different species occurs primarily through diffusion, and hence cannot readily be achieved within a short mixing channel. The current study presents a numerical investigation of electrokinetically driven flow mixing in microchannels with various numbers of incorporated patterned rectangular blocks. Furthermore, a novel approach is introduced which patterns heterogeneous surfaces on the upper faces of these rectangular blocks in order to enhance species mixing. The simulation results confirm that the introduction of rectangular blocks within the mixing channel slightly enhances species mixing by constricting the bulk flow, hence creating a stronger diffusion effect. However, it is noted that a large number of blocks and hence a long mixing channel are required if a complete mixing of the species is to be obtained. The results also indicate that patterning heterogeneous upper surfaces on the rectangular blocks is an effective means of enhancing the species mixing. It is shown that increasing the magnitude of the heterogeneous surface zeta potential enables a reduction in the mixing channel length and an improved degree of mixing efficiency.

Water Dynamics in Shewanella oneidensis at Ambient and High Pressure using Quasi-Elastic Neutron Scattering

NASA Astrophysics Data System (ADS)

Foglia, Fabrizia; Hazael, Rachael; Simeoni, Giovanna G.; Appavou, Marie-Sousai; Moulin, Martine; Haertlein, Michael; Trevor Forsyth, V.; Seydel, Tilo; Daniel, Isabelle; Meersman, Filip; McMillan, Paul F.

2016-01-01

Quasielastic neutron scattering (QENS) is an ideal technique for studying water transport and relaxation dynamics at pico- to nanosecond timescales and at length scales relevant to cellular dimensions. Studies of high pressure dynamic effects in live organisms are needed to understand Earth’s deep biosphere and biotechnology applications. Here we applied QENS to study water transport in Shewanella oneidensis at ambient (0.1 MPa) and high (200 MPa) pressure using H/D isotopic contrast experiments for normal and perdeuterated bacteria and buffer solutions to distinguish intracellular and transmembrane processes. The results indicate that intracellular water dynamics are comparable with bulk diffusion rates in aqueous fluids at ambient conditions but a significant reduction occurs in high pressure mobility. We interpret this as due to enhanced interactions with macromolecules in the nanoconfined environment. Overall diffusion rates across the cell envelope also occur at similar rates but unexpected narrowing of the QENS signal appears between momentum transfer values Q = 0.7-1.1 Å-1 corresponding to real space dimensions of 6-9 Å. The relaxation time increase can be explained by correlated dynamics of molecules passing through Aquaporin water transport complexes located within the inner or outer membrane structures.

Water Dynamics in Shewanella oneidensis at Ambient and High Pressure using Quasi-Elastic Neutron Scattering.

PubMed

Foglia, Fabrizia; Hazael, Rachael; Simeoni, Giovanna G; Appavou, Marie-Sousai; Moulin, Martine; Haertlein, Michael; Trevor Forsyth, V; Seydel, Tilo; Daniel, Isabelle; Meersman, Filip; McMillan, Paul F

2016-01-07

Quasielastic neutron scattering (QENS) is an ideal technique for studying water transport and relaxation dynamics at pico- to nanosecond timescales and at length scales relevant to cellular dimensions. Studies of high pressure dynamic effects in live organisms are needed to understand Earth's deep biosphere and biotechnology applications. Here we applied QENS to study water transport in Shewanella oneidensis at ambient (0.1 MPa) and high (200 MPa) pressure using H/D isotopic contrast experiments for normal and perdeuterated bacteria and buffer solutions to distinguish intracellular and transmembrane processes. The results indicate that intracellular water dynamics are comparable with bulk diffusion rates in aqueous fluids at ambient conditions but a significant reduction occurs in high pressure mobility. We interpret this as due to enhanced interactions with macromolecules in the nanoconfined environment. Overall diffusion rates across the cell envelope also occur at similar rates but unexpected narrowing of the QENS signal appears between momentum transfer values Q = 0.7-1.1 Å(-1) corresponding to real space dimensions of 6-9 Å. The relaxation time increase can be explained by correlated dynamics of molecules passing through Aquaporin water transport complexes located within the inner or outer membrane structures.

Laser depth profiling studies of helium diffusion in Durango fluorapatite

NASA Astrophysics Data System (ADS)

van Soest, Matthijs C.; Monteleone, Brian D.; Hodges, Kip V.; Boyce, Jeremy W.

2011-05-01

Ultraviolet lasers coupled with sensitive mass spectrometers provide a useful way to measure laboratory-induced noble gas diffusion profiles in minerals, thus enabling the calculation of diffusion parameters. We illustrate this laser ablation depth profiling (LADP) technique for a previously well-studied mineral-isotopic system: 4He in Durango fluorapatite. LADP studies were conducted on oriented, polished slabs from a single crystal that were heated under vacuum to a variety of temperatures between 300 and 450 °C for variable times. The resolved 4He profiles exhibited error-function loss as predicted by previous bulk 4He diffusion studies. All of the slabs, regardless of crystallographic orientation, yielded modeled diffusivities that are statistically co-linear on an Arrhenius diagram, suggesting no diffusional anisotropy of 4He in this material. The data indicate an activation energy of 142.2 ± 5.0 (2 σ) kJ/mol and diffusivity at infinite temperature - reported as ln( D0) - of -4.71 ± 0.94 (2 σ) m 2/s. These values imply a bulk closure temperature for 4He in Durango fluorapatite of 74 °C for a 50 μm radius grain, infinite cylinder geometry, and a cooling rate of 10 °C/Myr.

Diffuse X-ray Emission from M101

NASA Technical Reports Server (NTRS)

Kuntz, K. D.; Snowden, S. L.; Pence, W. D.; Mukai, K.; White, Nicholas E. (Technical Monitor)

2002-01-01

The total 0.45-2.0 keV luminosity of M101 is 3.1 x 10(exp 39) ergs/s, of which 2.2 x 10(exp 39) ergs/s is due to diffuse emission. Of the diffuse emission, no more than 6% can be due to unresolved point sources such as X-ray binaries, and approx. 11% is due to dwarf stars. The diffuse emission traces the spiral arms and is roughly correlated with the H alpha and FUV (far ultraviolet) emission. The radial distribution closely follows the optical profile. The bulk of the diffuse emission is characterized by a two thermal component spectrum with kT = 0.20,0.75 keV, and the ratios of the emission measures of the two components is roughly constant as a function of both radius and surface brightness. The softer component has a sufficiently large covering factor that the bulk of the emission is likely extra-planar. We find no evidence of an extended axisymmetric X-ray halo, suggesting that any such halo has a strength much smaller than current predictions.

Lithium ion solvation and diffusion in bulk organic electrolytes from first-principles and classical reactive molecular dynamics.

PubMed

Ong, Mitchell T; Verners, Osvalds; Draeger, Erik W; van Duin, Adri C T; Lordi, Vincenzo; Pask, John E

2015-01-29

Lithium-ion battery performance is strongly influenced by the ionic conductivity of the electrolyte, which depends on the speed at which Li ions migrate across the cell and relates to their solvation structure. The choice of solvent can greatly impact both the solvation and diffusivity of Li ions. In this work, we used first-principles molecular dynamics to examine the solvation and diffusion of Li ions in the bulk organic solvents ethylene carbonate (EC), ethyl methyl carbonate (EMC), and a mixture of EC and EMC. We found that Li ions are solvated by either carbonyl or ether oxygen atoms of the solvents and sometimes by the PF6(-) anion. Li(+) prefers a tetrahedrally coordinated first solvation shell regardless of which species are involved, with the specific preferred solvation structure dependent on the organic solvent. In addition, we calculated Li diffusion coefficients in each electrolyte, finding slightly larger diffusivities in the linear carbonate EMC compared to the cyclic carbonate EC. The magnitude of the diffusion coefficient correlates with the strength of Li(+) solvation. Corresponding analysis for the PF6(-) anion shows greater diffusivity associated with a weakly bound, poorly defined first solvation shell. These results can be used to aid in the design of new electrolytes to improve Li-ion battery performance.

Dynamics of gold nanoparticles in synthetic and biopolymer solutions

NASA Astrophysics Data System (ADS)

Kohli, Indermeet

Soft matter systems of colloidal particles, polymers, amphiphiles and liquid crystals are ubiquitous in our everyday life. Food, plastics, soap and even human body is comprised of soft materials. Research conducted to understand the behavior of these soft matter systems at molecular level is essential for many interdisciplinary fields of study as well as important for many technological applications. We used gold nanoparticles (Au NPs) to investigate the length-scale dependent dynamics in semidilute poly(ethylene glycol) (PEG)-water, bovine serum albumin (BSA)-phosphate buffer, dextran and particulate solutions. In case of PEG-water solutions, fluctuation correlation spectroscopy was used to measure the diffusion coefficients (D) of the NPs as a function of their radius, Ro (2.5-10 nm), PEG volume fraction, φ (0-0.37) and molecular weight, Mw (5 kg/mol and 35 kg/mol). Our results indicate that the radius of gyration, Rg of the polymer chain is the crossover length scale for the NPs experiencing nanoviscosity or macroviscosity. In BSA-phosphate buffer solutions, we observed a monolayer formation at the NP surface with a thickness of 3.8 nm. The thickness of the adsorbed layer was independent of NP size. Best fit was obtained by the anticooperative binding model with the Hill coefficient of n = 0.63. Dissociation constant (KD) increased with particle size indicating stronger interaction of BSA with smaller sized NPs. We also contrasted the diffusion of gold nanoparticles (AuNPs) in crowded solutions of randomly branched polymer (dextran) and rigid, spherical particles (silica) to understand the roles played by the probe size and structure of the crowding agent in determining the probe diffusion. AuNPs of two different sizes (2.5 nm & 10 nm), dextran of molecular weight 70 kDa and silica particles of radius 10 nm were used. Our results indicated that the AuNP diffusion can be described using the bulk viscosity of the matrix and hydrodynamically dextran behaved similar to soft colloid. In all situations, we observed normal diffusion except for 2.5 nm sized AuNP particles in dextran solution at higher volume fraction. This was caused by transient trapping of particles within the random branches. The results showed the importance of macromolecular architecture in determining the transport properties in intracellular matrix and in cells with spiny dendrites.

Modelling of discrete TDS-spectrum of hydrogen desorption

NASA Astrophysics Data System (ADS)

Rodchenkova, Natalia I.; Zaika, Yury V.

2015-12-01

High concentration of hydrogen in metal leads to hydrogen embrittlement. One of the methods to evaluate the hydrogen content is the method of thermal desorption spectroscopy (TDS). As the sample is heated under vacuumization, atomic hydrogen diffuses inside the bulk and is desorbed from the surface in the molecular form. The extraction curve (measured by a mass-spectrometric analyzer) is recorded. In experiments with monotonous external heating it is observed that background hydrogen fluxes from the extractor walls and fluxes from the sample cannot be reliably distinguished. Thus, the extraction curve is doubtful. Therefore, in this case experimenters use discrete TDS-spectrum: the sample is removed from the analytical part of the device for the specified time interval, and external temperature is then increased stepwise. The paper is devoted to the mathematical modelling and simulation of experimental studies. In the corresponding boundary-value problem with nonlinear dynamic boundary conditions physical- chemical processes in the bulk and on the surface are taken into account: heating of the sample, diffusion in the bulk, hydrogen capture by defects, penetration from the bulk to the surface and desorption. The model aimed to analyze the dynamics of hydrogen concentrations without preliminary artificial sample saturation. Numerical modelling allows to choose the point on the extraction curve that corresponds to the initial quantity of the surface hydrogen, to estimate the values of the activation energies of diffusion, desorption, parameters of reversible capture and hydride phase decomposition.

Dynamic nuclear polarization assisted spin diffusion for the solid effect case.

PubMed

Hovav, Yonatan; Feintuch, Akiva; Vega, Shimon

2011-02-21

The dynamic nuclear polarization (DNP) process in solids depends on the magnitudes of hyperfine interactions between unpaired electrons and their neighboring (core) nuclei, and on the dipole-dipole interactions between all nuclei in the sample. The polarization enhancement of the bulk nuclei has been typically described in terms of a hyperfine-assisted polarization of a core nucleus by microwave irradiation followed by a dipolar-assisted spin diffusion process in the core-bulk nuclear system. This work presents a theoretical approach for the study of this combined process using a density matrix formalism. In particular, solid effect DNP on a single electron coupled to a nuclear spin system is considered, taking into account the interactions between the spins as well as the main relaxation mechanisms introduced via the electron, nuclear, and cross-relaxation rates. The basic principles of the DNP-assisted spin diffusion mechanism, polarizing the bulk nuclei, are presented, and it is shown that the polarization of the core nuclei and the spin diffusion process should not be treated separately. To emphasize this observation the coherent mechanism driving the pure spin diffusion process is also discussed. In order to demonstrate the effects of the interactions and relaxation mechanisms on the enhancement of the nuclear polarization, model systems of up to ten spins are considered and polarization buildup curves are simulated. A linear chain of spins consisting of a single electron coupled to a core nucleus, which in turn is dipolar coupled to a chain of bulk nuclei, is considered. The interaction and relaxation parameters of this model system were chosen in a way to enable a critical analysis of the polarization enhancement of all nuclei, and are not far from the values of (13)C nuclei in frozen (glassy) organic solutions containing radicals, typically used in DNP at high fields. Results from the simulations are shown, demonstrating the complex dependences of the DNP-assisted spin diffusion process on variations of the relevant parameters. In particular, the effect of the spin lattice relaxation times on the polarization buildup times and the resulting end polarization are discussed, and the quenching of the polarizations by the hyperfine interaction is demonstrated.

Effects of superparamagnetic iron oxide nanoparticles on the longitudinal and transverse relaxation of hyperpolarized xenon gas

NASA Astrophysics Data System (ADS)

Burant, Alex; Antonacci, Michael; McCallister, Drew; Zhang, Le; Branca, Rosa Tamara

2018-06-01

SuperParamagnetic Iron Oxide Nanoparticles (SPIONs) are often used in magnetic resonance imaging experiments to enhance Magnetic Resonance (MR) sensitivity and specificity. While the effect of SPIONs on the longitudinal and transverse relaxation time of 1H spins has been well characterized, their effect on highly diffusive spins, like those of hyperpolarized gases, has not. For spins diffusing in linear magnetic field gradients, the behavior of the magnetization is characterized by the relative size of three length scales: the diffusion length, the structural length, and the dephasing length. However, for spins diffusing in non-linear gradients, such as those generated by iron oxide nanoparticles, that is no longer the case, particularly if the diffusing spins experience the non-linearity of the gradient. To this end, 3D Monte Carlo simulations are used to simulate the signal decay and the resulting image contrast of hyperpolarized xenon gas near SPIONs. These simulations reveal that signal loss near SPIONs is dominated by transverse relaxation, with little contribution from T1 relaxation, while simulated image contrast and experiments show that diffusion provides no appreciable sensitivity enhancement to SPIONs.

46 CFR 172.205 - Local damage.

Code of Federal Regulations, 2014 CFR

2014-10-01

... BULK CARGOES Special Rules Pertaining to a Ship That Carries a Bulk Liquefied Gas Regulated Under... location in the cargo length: (b) The vessel is presumed to survive assumed local damage if it does not...

46 CFR 172.205 - Local damage.

Code of Federal Regulations, 2012 CFR

2012-10-01

... BULK CARGOES Special Rules Pertaining to a Ship That Carries a Bulk Liquefied Gas Regulated Under... location in the cargo length: (b) The vessel is presumed to survive assumed local damage if it does not...

46 CFR 172.205 - Local damage.

Code of Federal Regulations, 2011 CFR

2011-10-01

... BULK CARGOES Special Rules Pertaining to a Ship That Carries a Bulk Liquefied Gas Regulated Under... location in the cargo length: (b) The vessel is presumed to survive assumed local damage if it does not...

46 CFR 172.205 - Local damage.

Code of Federal Regulations, 2010 CFR

2010-10-01

... BULK CARGOES Special Rules Pertaining to a Ship That Carries a Bulk Liquefied Gas Regulated Under... location in the cargo length: (b) The vessel is presumed to survive assumed local damage if it does not...

46 CFR 172.205 - Local damage.

Code of Federal Regulations, 2013 CFR

2013-10-01

... BULK CARGOES Special Rules Pertaining to a Ship That Carries a Bulk Liquefied Gas Regulated Under... location in the cargo length: (b) The vessel is presumed to survive assumed local damage if it does not...

Prediction of an Apparent Flame Length in a Co-Axial Jet Diffusion Flame Combustor.

DTIC Science & Technology

1983-04-01

This report is comprised of two parts. In Part I a predictive model for an apparent flame length in a co-axial jet diffusion flame combustor is...Overall mass transfer coefficient, evaluated from an empirically developed correlation, is employed to predict total flame length . Comparison of the...experimental and predicted data on total flame length shows a reasonable agreement within sixteen percent over the investigated air and fuel flow rate

Investigation of Perforated Convergent-divergent Diffusers with Initial Boundary Layer

NASA Technical Reports Server (NTRS)

Weinstein, Maynard I

1950-01-01

An experimental investigation was made at Mach number 1.90 of the performance of a series of perforated convergent-divergent supersonic diffusers operating with initial boundary layer, which was induced and controlled by lengths of cylindrical inlets affixed to the diffusers. Supercritical mass-flow and peak total-pressure recoveries were decreased slightly by use of the longest inlets (4 inlet diameters in length). Combinations of cylindrical inlets, perforated diffusers, and subsonic diffuser were evaluated as simulated wind tunnels having second throats. Comparisons with noncontracted configurations of similar scale indicated conservatively computed power reductions of 25 percent.

Relationships between self-diffusivity, packing fraction, and excess entropy in simple bulk and confined fluids.

PubMed

Mittal, Jeetain; Errington, Jeffrey R; Truskett, Thomas M

2007-08-30

Static measures such as density and entropy, which are intimately connected to structure, have featured prominently in modern thinking about the dynamics of the liquid state. Here, we explore the connections between self-diffusivity, density, and excess entropy for two of the most widely used model "simple" liquids, the equilibrium Lennard-Jones and square-well fluids, in both bulk and confined environments. We find that the self-diffusivity data of the Lennard-Jones fluid can be approximately collapsed onto a single curve (i) versus effective packing fraction and (ii) in appropriately reduced form versus excess entropy, as suggested by two well-known scaling laws. Similar data collapse does not occur for the square-well fluid, a fact that can be understood on the basis of the nontrivial effects that temperature has on its static structure. Nonetheless, we show that the implications of confinement for the self-diffusivity of both of these model fluids, over a broad range of equilibrium conditions, can be predicted on the basis of knowledge of the bulk fluid behavior and either the effective packing fraction or the excess entropy of the confined fluid. Excess entropy is perhaps the most preferable route due to its superior predictive ability and because it is a standard, unambiguous thermodynamic quantity that can be readily predicted via classical density functional theories of inhomogeneous fluids.

Length of intact plasma membrane determines the diffusion properties of cellular water.

PubMed

Eida, Sato; Van Cauteren, Marc; Hotokezaka, Yuka; Katayama, Ikuo; Sasaki, Miho; Obara, Makoto; Okuaki, Tomoyuki; Sumi, Misa; Nakamura, Takashi

2016-01-11

Molecular diffusion in a boundary-free medium depends only on the molecular size, the temperature, and medium viscosity. However, the critical determinant of the molecular diffusion property in inhomogeneous biological tissues has not been identified. Here, using an in vitro system and a high-resolution MR imaging technique, we show that the length of the intact plasma membrane is a major determinant of water diffusion in a controlled cellular environment and that the cell perimeter length (CPL) is sufficient to estimate the apparent diffusion coefficient (ADC) of water in any cellular environment in our experimental system (ADC = -0.21 × CPL + 1.10). We used this finding to further explain the different diffusion kinetics of cells that are dying via apoptotic or non-apoptotic cell death pathways exhibiting characteristic changes in size, nuclear and cytoplasmic architectures, and membrane integrity. These results suggest that the ADC value can be used as a potential biomarker for cell death.

Length of intact plasma membrane determines the diffusion properties of cellular water

PubMed Central

Eida, Sato; Van Cauteren, Marc; Hotokezaka, Yuka; Katayama, Ikuo; Sasaki, Miho; Obara, Makoto; Okuaki, Tomoyuki; Sumi, Misa; Nakamura, Takashi

2016-01-01

Molecular diffusion in a boundary-free medium depends only on the molecular size, the temperature, and medium viscosity. However, the critical determinant of the molecular diffusion property in inhomogeneous biological tissues has not been identified. Here, using an in vitro system and a high-resolution MR imaging technique, we show that the length of the intact plasma membrane is a major determinant of water diffusion in a controlled cellular environment and that the cell perimeter length (CPL) is sufficient to estimate the apparent diffusion coefficient (ADC) of water in any cellular environment in our experimental system (ADC = −0.21 × CPL + 1.10). We used this finding to further explain the different diffusion kinetics of cells that are dying via apoptotic or non-apoptotic cell death pathways exhibiting characteristic changes in size, nuclear and cytoplasmic architectures, and membrane integrity. These results suggest that the ADC value can be used as a potential biomarker for cell death. PMID:26750342

Single-shot pulse duration and intensity diagnostic for 10-ps MeV gamma pulses based on interferometry

NASA Astrophysics Data System (ADS)

Peng, Bo-dong; Hei, Dong-wei; Song, Yan; Liu, Jun; Zhao, Jun

2018-04-01

To measure the temporal width and the intensity evolution versus time of a MeV gamma pulse generated by a Compton Scatter Source, a time-space conversion method is proposed. This design is based on the consideration that the temporal length of the MeV pulse is proportional to the spatial length of the pulse in a certain semiconductor. The spatial length and the intensity evolution versus time of the MeV pulse can be obtained by recording the region of the refractive index change that is induced by the MeV pulse. The simulation suggests that the equivalent temporal spread of a mono-energy MeV δ pulse in a bulk semiconductor is on the order of picoseconds and does not vary significantly with photon energy and material type. According to our analysis, the excess carrier generation time, excess carrier diffusion and recombination do not significantly influence the temporal resolution of this method. The temporal response of the refractive index change to a MeV pulse is also fast enough to meet the measurement requirements. The signal generation process for measuring a 10-ps MeV pulse with a 200-fs probe beam is analyzed, revealing that the transverse size of the MeV pulse does not influence the temporal resolution of this method.

Molecular simulation of structure and diffusion at smectite-water interfaces: Using expanded clay interlayers as model nanopores

DOE PAGES

Greathouse, Jeffery A.; Hart, David; Bowers, Geoffrey M.; ...

2015-07-20

In geologic settings relevant to a number of extraction and potential sequestration processes, nanopores bounded by clay mineral surfaces play a critical role in the transport of aqueous species. Solution structure and dynamics at clay–water interfaces are quite different from their bulk values, and the spatial extent of this disruption remains a topic of current interest. We have used molecular dynamics simulations to investigate the structure and diffusion of aqueous solutions in clay nanopores approximately 6 nm thick, comparing the effect of clay composition with model Na-hectorite and Na-montmorillonite surfaces. In addition to structural properties at the interface, water andmore » ion diffusion coefficients were calculated within each aqueous layer at the interface, as well as in the central bulk-like region of the nanopore. The results show similar solution structure and diffusion properties at each surface, with subtle differences in sodium adsorption complexes and water structure in the first adsorbed layer due to different arrangements of layer hydroxyl groups in the two clay models. Interestingly, the extent of surface disruption on bulk-like solution structure and diffusion extends to only a few water layers. Additionally, a comparison of sodium ion residence times confirms similar behavior of inner-sphere and outer-sphere surface complexes at each clay surface, but ~1% of sodium ions adsorb in ditrigonal cavities on the hectorite surface. Thus, the presence of these anhydrous ions is consistent with highly immobile anhydrous ions seen in previous nuclear magnetic resonance spectroscopic measurements of hectorite pastes.« less

Damage and recovery characteristics of lithium-containing solar cells.

NASA Technical Reports Server (NTRS)

Faith, T. J.

1971-01-01

Damage and recovery characteristics were measured on lithium-containing solar cells irradiated by 1-MeV electrons. Empirical expressions for cell recovery time, diffusion-length damage coefficient immediately after irradiation, and diffusion-length damage coefficient after recovery were derived using results of short-circuit current, diffusion-length, and reverse-bias capacitance measurements. The damage coefficients were expressed in terms of a single lithium density parameter, the lithium gradient. A fluence dependence was also established, this dependence being the same for both the immediate-post-irradiation and post-recovery cases. Cell recovery rates were found to increase linearly with lithium gradient.

Thermal diffusivity study of aged Li-ion batteries using flash method

NASA Astrophysics Data System (ADS)

Nagpure, Shrikant C.; Dinwiddie, Ralph; Babu, S. S.; Rizzoni, Giorgio; Bhushan, Bharat; Frech, Tim

Advanced Li-ion batteries with high energy and power density are fast approaching compatibility with automotive demands. While the mechanism of operation of these batteries is well understood, the aging mechanisms are still under investigation. Investigation of aging mechanisms in Li-ion batteries becomes very challenging, as aging does not occur due to a single process, but because of multiple physical processes occurring at the same time in a cascading manner. As the current characterization techniques such as Raman spectroscopy, X-ray diffraction, and atomic force microscopy are used independent of each other they do not provide a comprehensive understanding of material degradation at different length (nm 2 to m 2) scales. Thus to relate the damage mechanisms of the cathode at mm length scale to micro/nanoscale, data at an intermediate length scale is needed. As such, we demonstrate here the use of thermal diffusivity analysis by flash method to bridge the gap between different length scales. In this paper we present the thermal diffusivity analysis of an unaged and aged cell. Thermal diffusivity analysis maps the damage to the cathode samples at millimeter scale lengths. Based on these maps we also propose a mechanism leading to the increase of the thermal diffusivity as the cells are aged.

Diffusion length of non-equilibrium minority charge carriers in β-Ga2O3 measured by electron beam induced current

NASA Astrophysics Data System (ADS)

Yakimov, E. B.; Polyakov, A. Y.; Smirnov, N. B.; Shchemerov, I. V.; Yang, Jiancheng; Ren, F.; Yang, Gwangseok; Kim, Jihyun; Pearton, S. J.

2018-05-01

The spatial distribution of electron-hole pair generation in β-Ga2O3 as a function of scanning electron microscope (SEM) beam energy has been calculated by a Monte Carlo method. This spatial distribution is then used to obtain the diffusion length of charge carriers in high-quality epitaxial Ga2O3 films from the dependence of the electron beam induced current (EBIC) collection efficiency on the accelerating voltage of a SEM. The experimental results show, contrary to earlier theory, that holes are mobile in β-Ga2O3 and to a large extent determine the diffusion length of charge carriers. Diffusion lengths in the range 350-400 nm are determined for the as-grown Ga2O3, while processes like exposing the samples to proton irradiation essentially halve this value, showing the role of point defects in controlling minority carrier transport. The pitfalls related to using other popular EBIC-based methods assuming a point-like excitation function are demonstrated. Since the point defect type and the concentration in currently available Ga2O3 are dependent on the growth method and the doping concentration, accurate methods of diffusion length determination are critical to obtain quantitative comparisons of material quality.

First principles calculations of point defect diffusion in CdS buffer layers: Implications for Cu(In,Ga)(Se,S){sub 2} and Cu{sub 2}ZnSn(Se,S){sub 4}-based thin-film photovoltaics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Varley, J. B.; Lordi, V.; He, X.

2016-01-14

We investigate point defects in CdS buffer layers that may arise from intermixing with Cu(In,Ga)Se{sub 2} (CIGSe) or Cu{sub 2}ZnSn(S,Se){sub 4} (CZTSSe) absorber layers in thin-film photovoltaics (PV). Using hybrid functional calculations, we characterize the migration barriers of Cu, In, Ga, Se, Sn, Zn, Na, and K impurities and assess the activation energies necessary for their diffusion into the bulk of the buffer. We find that Cu, In, and Ga are the most mobile defects in CIGS-derived impurities, with diffusion expected to proceed into the buffer via interstitial-hopping and cadmium vacancy-assisted mechanisms at temperatures ∼400 °C. Cu is predicted to stronglymore » favor migration paths within the basal plane of the wurtzite CdS lattice, which may facilitate defect clustering and ultimately the formation of Cu-rich interfacial phases as observed by energy dispersive x-ray spectroscopic elemental maps in real PV devices. Se, Zn, and Sn defects are found to exhibit much larger activation energies and are not expected to diffuse within the CdS bulk at temperatures compatible with typical PV processing temperatures. Lastly, we find that Na interstitials are expected to exhibit slightly lower activation energies than K interstitials despite having a larger migration barrier. Still, we find both alkali species are expected to diffuse via an interstitially mediated mechanism at slightly higher temperatures than enable In, Ga, and Cu diffusion in the bulk. Our results indicate that processing temperatures in excess of ∼400 °C will lead to more interfacial intermixing with CdS buffer layers in CIGSe devices, and less so for CZTSSe absorbers where only Cu is expected to significantly diffuse into the buffer.« less

New materials with microgels

NASA Astrophysics Data System (ADS)

Kim, Jin-Woong

2009-03-01

This talk introduces a flexible and straightforward method for generating responsive microgel materials with new structures by using a microfluidic technique. We demonstrate that this approach enables tight control over the size and monodispersity of droplets as well as the interfacial structures, which is essential for determining release and transport kinetics of encapsulated components. We also show that responsiveness of microgel materials is controllable by tuning their structure, thereby allowing us to overcome the limitation of length scales, since the diffusion of water molecules through the structured gel phase is much faster than through a bulk gel phase of similar dimensions. We have generated a variety of novel gel structures: microgels with complex structures, microgel shells, 3D gel network with a truly fast response, and responsive colloidosomes. The robustness and versatility of this approach are expected to generate more complex systems and create new possibilities to develop novel materials in practical applications, including drug delivery, foods, and cosmetics.

Controlling Morphological Parameters of Anodized Titania Nanotubes for Optimized Solar Energy Applications

PubMed Central

Haring, Andrew; Morris, Amanda; Hu, Michael

2012-01-01

Anodized TiO2 nanotubes have received much attention for their use in solar energy applications including water oxidation cells and hybrid solar cells [dye-sensitized solar cells (DSSCs) and bulk heterojuntion solar cells (BHJs)]. High surface area allows for increased dye-adsorption and photon absorption. Titania nanotubes grown by anodization of titanium in fluoride-containing electrolytes are aligned perpendicular to the substrate surface, reducing the electron diffusion path to the external circuit in solar cells. The nanotube morphology can be optimized for the various applications by adjusting the anodization parameters but the optimum crystallinity of the nanotube arrays remains to be realized. In addition to morphology and crystallinity, the method of device fabrication significantly affects photon and electron dynamics and its energy conversion efficiency. This paper provides the state-of-the-art knowledge to achieve experimental tailoring of morphological parameters including nanotube diameter, length, wall thickness, array surface smoothness, and annealing of nanotube arrays.

Memory effects on adsorption tubes for mercury vapor measurement in ambient air: elucidation, quantification, and strategies for mitigation of analytical bias.

PubMed

Brown, Richard J C; Kumar, Yarshini; Brown, Andrew S; Kim, Ki-Hyun

2011-09-15

The short- and long-term memory effects associated with measurements of mercury vapor in air using gold-coated silica adsorption tubes have been described. Data are presented to quantify these effects and to determine their dependence on certain relevant measurement parameters, such as number of heating cycles used for each analysis, age of adsorption tube, mass of mercury on adsorption tube, and the length of time between analyses. The results suggest that the long-term memory effect is due to absorption of mercury within the bulk gold in the adsorption tube, which may only be fully liberated by allowing enough time for this mercury to diffuse to the gold surface. The implications of these effects for air quality networks making these measurements routinely has been discussed, and recommendations have been made to ensure any measurement bias is minimized.

Novel trends in pair distribution function approaches on bulk systems with nanoscale heterogeneities

DOE PAGES

Emil S. Bozin; Billinge, Simon J. L.

2016-07-29

Novel materials for high performance applications increasingly exhibit structural order on the nanometer length scale; a domain where crystallography, the basis of Rietveld refinement, fails [1]. In such instances the total scattering approach, which treats Bragg and diffuse scattering on an equal basis, is a powerful approach. In recent years, the analysis of the total scattering data became an invaluable tool and the gold standard for studying nanocrystalline, nanoporous, and disordered crystalline materials. The data may be analyzed in reciprocal space directly, or Fourier transformed to the real-space atomic pair distribution function (PDF) and this intuitive function examined for localmore » structural information. Here we give a number of illustrative examples, for convenience picked from our own work, of recent developments and applications of total scattering and PDF analysis to novel complex materials. There are many other wonderful examples from the work of others.« less

Emission of positronium in a nanometric PMMA film

NASA Astrophysics Data System (ADS)

Palacio, C. A.; De Baerdemaeker, J.; Van Thourhout, D.; Dauwe, C.

2008-10-01

Positron beam experiments have been performed for the first time on a self-supporting polymethyl metacrylate (PMMA) film of 310 nm-thick made by spin coating. The positronium (Ps) emission from the PMMA surface is studied as a function of the positron implantation energy by using Doppler profile spectroscopy and Compton-to-peak ratio analysis. When the sample and the Ge-detector are perpendicular to the positron beam, the emission of para-positronium ( p-Ps) is detected as a narrow central peak. By rotating the sample 45° with respect to the beam, the emission of p-Ps is detected as a blue-shifted fly-away peak. The bulk Ps fraction, the efficiency for the emission of Ps by picking up an electron from the surface, and the diffusion lengths of positrons (thermal and or epithermal), p-Ps and ortho-positronium ( o-Ps) are obtained.

An efficient descriptor model for designing materials for solar cells

NASA Astrophysics Data System (ADS)

Alharbi, Fahhad H.; Rashkeev, Sergey N.; El-Mellouhi, Fedwa; Lüthi, Hans P.; Tabet, Nouar; Kais, Sabre

2015-11-01

An efficient descriptor model for fast screening of potential materials for solar cell applications is presented. It works for both excitonic and non-excitonic solar cells materials, and in addition to the energy gap it includes the absorption spectrum (α(E)) of the material. The charge transport properties of the explored materials are modelled using the characteristic diffusion length (Ld) determined for the respective family of compounds. The presented model surpasses the widely used Scharber model developed for bulk heterojunction solar cells. Using published experimental data, we show that the presented model is more accurate in predicting the achievable efficiencies. To model both excitonic and non-excitonic systems, two different sets of parameters are used to account for the different modes of operation. The analysis of the presented descriptor model clearly shows the benefit of including α(E) and Ld in view of improved screening results.

Giant Spin Hall Effect and Switching Induced by Spin-Transfer Torque in a W /Co40Fe40B20/MgO Structure with Perpendicular Magnetic Anisotropy

NASA Astrophysics Data System (ADS)

Hao, Qiang; Xiao, Gang

2015-03-01

We obtain robust perpendicular magnetic anisotropy in a β -W /Co40Fe40B20/MgO structure without the need of any insertion layer between W and Co40Fe40B20 . This is achieved within a broad range of W thicknesses (3.0-9.0 nm), using a simple fabrication technique. We determine the spin Hall angle (0.40) and spin-diffusion length for the bulk β form of tungsten with a large spin-orbit coupling. As a result of the giant spin Hall effect in β -W and careful magnetic annealing, we significantly reduce the critical current density for the spin-transfer-torque-induced magnetic switching in Co40Fe40B20 . The elemental β -W is a superior candidate for magnetic memory and spin-logic applications.

Crystallization process of a three-dimensional complex plasma

NASA Astrophysics Data System (ADS)

Steinmüller, Benjamin; Dietz, Christopher; Kretschmer, Michael; Thoma, Markus H.

2018-05-01

Characteristic timescales and length scales for phase transitions of real materials are in ranges where a direct visualization is unfeasible. Therefore, model systems can be useful. Here, the crystallization process of a three-dimensional complex plasma under gravity conditions is considered where the system ranges up to a large extent into the bulk plasma. Time-resolved measurements exhibit the process down to a single-particle level. Primary clusters, consisting of particles in the solid state, grow vertically and, secondarily, horizontally. The box-counting method shows a fractal dimension of df≈2.72 for the clusters. This value gives a hint that the formation process is a combination of local epitaxial and diffusion-limited growth. The particle density and the interparticle distance to the nearest neighbor remain constant within the clusters during crystallization. All results are in good agreement with former observations of a single-particle layer.

Superdiffusive motion of membrane-targeting C2 domains

NASA Astrophysics Data System (ADS)

Campagnola, Grace; Nepal, Kanti; Schroder, Bryce W.; Peersen, Olve B.; Krapf, Diego

2015-12-01

Membrane-targeting domains play crucial roles in the recruitment of signalling molecules to the plasma membrane. For most peripheral proteins, the protein-to-membrane interaction is transient. After proteins dissociate from the membrane they have been observed to rebind following brief excursions in the bulk solution. Such membrane hops can have broad implications for the efficiency of reactions on membranes. We study the diffusion of membrane-targeting C2 domains using single-molecule tracking in supported lipid bilayers. The ensemble-averaged mean square displacement (MSD) exhibits superdiffusive behaviour. However, traditional time-averaged MSD analysis of individual trajectories remains linear and does not reveal superdiffusion. Our observations are explained in terms of bulk excursions that introduce jumps with a heavy-tail distribution. These hopping events allow proteins to explore large areas in a short time. The experimental results are shown to be consistent with analytical models of bulk-mediated diffusion and numerical simulations.

Analysis of Decomposition for Structure I Methane Hydrate by Molecular Dynamics Simulation

NASA Astrophysics Data System (ADS)

Wei, Na; Sun, Wan-Tong; Meng, Ying-Feng; Liu, An-Qi; Zhou, Shou-Wei; Guo, Ping; Fu, Qiang; Lv, Xin

2018-05-01

Under multi-nodes of temperatures and pressures, microscopic decomposition mechanisms of structure I methane hydrate in contact with bulk water molecules have been studied through LAMMPS software by molecular dynamics simulation. Simulation system consists of 482 methane molecules in hydrate and 3027 randomly distributed bulk water molecules. Through analyses of simulation results, decomposition number of hydrate cages, density of methane molecules, radial distribution function for oxygen atoms, mean square displacement and coefficient of diffusion of methane molecules have been studied. A significant result shows that structure I methane hydrate decomposes from hydrate-bulk water interface to hydrate interior. As temperature rises and pressure drops, the stabilization of hydrate will weaken, decomposition extent will go deep, and mean square displacement and coefficient of diffusion of methane molecules will increase. The studies can provide important meanings for the microscopic decomposition mechanisms analyses of methane hydrate.

Atomistic models of Cu diffusion in CuInSe2 under variations in composition

NASA Astrophysics Data System (ADS)

Sommer, David E.; Dunham, Scott T.

2018-03-01

We construct an analytic model for the composition dependence of the vacancy-mediated Cu diffusion coefficient in undoped CuInSe2 using parameters from density functional theory. The applicability of this model is supported numerically with kinetic lattice Monte Carlo and Onsager transport tensors. We discuss how this model relates to experimental measurements of Cu diffusion, arguing that our results can account for significant contributions to the bulk diffusion of Cu tracers in non-stoichiometric CuInSe2.

Sodium doping in ZnO crystals

NASA Astrophysics Data System (ADS)

Parmar, N. S.; Lynn, K. G.

2015-01-01

ZnO bulk single crystals were doped with sodium by thermal diffusion. Positron annihilations spectroscopy confirms the filling of zinc vacancies, to >6 μm deep in the bulk. Secondary-ion mass spectrometry measurement shows the diffusion of sodium up to 8 μm with concentration (1-3.5) × 1017 cm-3. Broad photoluminescence excitation peak at 3.1 eV, with onset appearance at 3.15 eV in Na:ZnO, is attributed to an electronic transition from a NaZn level at ˜(220-270) meV to the conduction band. Resistivity in Na doped ZnO crystals increases up to (4-5) orders of magnitude at room temperature.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lee, Min Ho; Rhyee, Jong-Soo, E-mail: jsrhyee@khu.ac.kr

We investigated the thermoelectric properties of PbTe/Ag{sub 2}Te bulk composites, synthesized by hand milling, mixing, and hot press sintering. From x-ray diffraction and energy dispersive x-ray spectroscopy measurements, we observed Ag{sub 2}Te phase separation in the PbTe matrix without Ag atom diffusion. In comparison with previously reported pseudo-binary (PbTe){sub 1−x}(Ag{sub 2}Te){sub x} composites, synthesized by high temperature phase separation, the PbTe/Ag{sub 2}Te bulk composites fabricated with a low temperature phase mixing process give rise to p-type conduction of carriers with significantly decreased electrical conductivity. This indicates that Ag atom diffusion in the PbTe matrix changes the sign of the Seebeckmore » coefficient to n-type and also increases the carrier concentration. Effective p-type doping with low temperature phase separation by mixing and hot press sintering can enhance the thermoelectric performance of PbTe/Ag{sub 2}Te bulk composites, which can be used as a p-type counterpart of n-type (PbTe){sub 1−x}(Ag{sub 2}Te){sub x} bulk composites.« less

Aqueous pathways dominate permeation of solutes across Pisum sativum seed coats and mediate solute transport via diffusion and bulk flow of water.

PubMed

Niemann, Sylvia; Burghardt, Markus; Popp, Christian; Riederer, Markus

2013-05-01

The permeability of seed coats to solutes either of biological or anthropogenic origin plays a major role in germination, seedling growth and seed treatment by pesticides. An experimental set-up was designed for investigating the mechanisms of seed coat permeation, which allows steady-state experiments with isolated seed coats of Pisum sativum. Permeances were measured for a set of organic model compounds with different physicochemical properties and sizes. The results show that narrow aqueous pathways dominate the diffusion of solutes across pea seed coats, as indicated by a correlation of permeances with the molecular sizes of the compounds instead of their lipophilicity. Further indicators for an aqueous pathway are small size selectivity and a small effect of temperature on permeation. The application of an osmotic water potential gradient across isolated seed coats leads to an increase in solute transfer, indicating that the aqueous pathways form a water-filled continuum across the seed coat allowing the bulk flow of water. Thus, the uptake of organic solutes across pea testae has two components: (1) by diffusion and (2) by bulk water inflow, which, however, is relevant only during imbibition. © 2012 Blackwell Publishing Ltd.

Profiling of Current Transients in Capacitor Type Diamond Sensors.

PubMed

Gaubas, Eugenijus; Ceponis, Tomas; Meskauskaite, Dovile; Kazuchits, Nikolai

2015-06-08

The operational characteristics of capacitor-type detectors based on HPHT and CVD diamond have been investigated using perpendicular and parallel injection of carrier domain regimes. Simulations of the drift-diffusion current transients have been implemented by using dynamic models based on Shockley-Ramo's theorem, under injection of localized surface domains and of bulk charge carriers. The bipolar drift-diffusion regimes have been analyzed for the photo-induced bulk domain (packet) of excess carriers. The surface charge formation and polarization effects dependent on detector biasing voltage have been revealed. The screening effects ascribed to surface charge and to dynamics of extraction of the injected bulk excess carrier domain have been separated and explained. The parameters of drift mobility of the electrons μ(e) = 4000 cm2/Vs and holes μ(h) = 3800 cm2/Vs have been evaluated for CVD diamond using the perpendicular profiling of currents. The coefficient of carrier ambipolar diffusion D(a) = 97 cm2/s and the carrier recombination lifetime τ(R,CVD) ≌ 110 ns in CVD diamond were extracted by combining analysis of the transients of the sensor current and the microwave probed photoconductivity. The carrier trapping with inherent lifetime τR,HPHT ≌ 2 ns prevails in HPHT diamond.

The narrow pulse approximation and long length scale determination in xenon gas diffusion NMR studies of model porous media

NASA Technical Reports Server (NTRS)

Mair, R. W.; Sen, P. N.; Hurlimann, M. D.; Patz, S.; Cory, D. G.; Walsworth, R. L.

2002-01-01

We report a systematic study of xenon gas diffusion NMR in simple model porous media, random packs of mono-sized glass beads, and focus on three specific areas peculiar to gas-phase diffusion. These topics are: (i) diffusion of spins on the order of the pore dimensions during the application of the diffusion encoding gradient pulses in a PGSE experiment (breakdown of the narrow pulse approximation and imperfect background gradient cancellation), (ii) the ability to derive long length scale structural information, and (iii) effects of finite sample size. We find that the time-dependent diffusion coefficient, D(t), of the imbibed xenon gas at short diffusion times in small beads is significantly affected by the gas pressure. In particular, as expected, we find smaller deviations between measured D(t) and theoretical predictions as the gas pressure is increased, resulting from reduced diffusion during the application of the gradient pulse. The deviations are then completely removed when water D(t) is observed in the same samples. The use of gas also allows us to probe D(t) over a wide range of length scales and observe the long time asymptotic limit which is proportional to the inverse tortuosity of the sample, as well as the diffusion distance where this limit takes effect (approximately 1-1.5 bead diameters). The Pade approximation can be used as a reference for expected xenon D(t) data between the short and the long time limits, allowing us to explore deviations from the expected behavior at intermediate times as a result of finite sample size effects. Finally, the application of the Pade interpolation between the long and the short time asymptotic limits yields a fitted length scale (the Pade length), which is found to be approximately 0.13b for all bead packs, where b is the bead diameter. c. 2002 Elsevier Sciences (USA).

The narrow pulse approximation and long length scale determination in xenon gas diffusion NMR studies of model porous media.

PubMed

Mair, R W; Sen, P N; Hürlimann, M D; Patz, S; Cory, D G; Walsworth, R L

2002-06-01

We report a systematic study of xenon gas diffusion NMR in simple model porous media, random packs of mono-sized glass beads, and focus on three specific areas peculiar to gas-phase diffusion. These topics are: (i) diffusion of spins on the order of the pore dimensions during the application of the diffusion encoding gradient pulses in a PGSE experiment (breakdown of the narrow pulse approximation and imperfect background gradient cancellation), (ii) the ability to derive long length scale structural information, and (iii) effects of finite sample size. We find that the time-dependent diffusion coefficient, D(t), of the imbibed xenon gas at short diffusion times in small beads is significantly affected by the gas pressure. In particular, as expected, we find smaller deviations between measured D(t) and theoretical predictions as the gas pressure is increased, resulting from reduced diffusion during the application of the gradient pulse. The deviations are then completely removed when water D(t) is observed in the same samples. The use of gas also allows us to probe D(t) over a wide range of length scales and observe the long time asymptotic limit which is proportional to the inverse tortuosity of the sample, as well as the diffusion distance where this limit takes effect (approximately 1-1.5 bead diameters). The Padé approximation can be used as a reference for expected xenon D(t) data between the short and the long time limits, allowing us to explore deviations from the expected behavior at intermediate times as a result of finite sample size effects. Finally, the application of the Padé interpolation between the long and the short time asymptotic limits yields a fitted length scale (the Padé length), which is found to be approximately 0.13b for all bead packs, where b is the bead diameter. c. 2002 Elsevier Sciences (USA).

NMR investigation of water diffusion in different biofilm structures.

PubMed

Herrling, Maria P; Weisbrodt, Jessica; Kirkland, Catherine M; Williamson, Nathan H; Lackner, Susanne; Codd, Sarah L; Seymour, Joseph D; Guthausen, Gisela; Horn, Harald

2017-12-01

Mass transfer in biofilms is determined by diffusion. Different mostly invasive approaches have been used to measure diffusion coefficients in biofilms, however, data on heterogeneous biomass under realistic conditions is still missing. To non-invasively elucidate fluid-structure interactions in complex multispecies biofilms pulsed field gradient-nuclear magnetic resonance (PFG-NMR) was applied to measure the water diffusion in five different types of biomass aggregates: one type of sludge flocs, two types of biofilm, and two types of granules. Data analysis is an important issue when measuring heterogeneous systems and is shown to significantly influence the interpretation and understanding of water diffusion. With respect to numerical reproducibility and physico-chemical interpretation, different data processing methods were explored: (bi)-exponential data analysis and the Γ distribution model. Furthermore, the diffusion coefficient distribution in relation to relaxation was studied by D-T 2 maps obtained by 2D inverse Laplace transform (2D ILT). The results show that the effective diffusion coefficients for all biofilm samples ranged from 0.36 to 0.96 relative to that of water. NMR diffusion was linked to biofilm structure (e.g., biomass density, organic and inorganic matter) as observed by magnetic resonance imaging and to traditional biofilm parameters: diffusion was most restricted in granules with compact structures, and fast diffusion was found in heterotrophic biofilms with fluffy structures. The effective diffusion coefficients in the biomass were found to be broadly distributed because of internal biomass heterogeneities, such as gas bubbles, precipitates, and locally changing biofilm densities. Thus, estimations based on biofilm bulk properties in multispecies systems can be overestimated and mean diffusion coefficients might not be sufficiently informative to describe mass transport in biofilms and the near bulk. © 2017 Wiley Periodicals, Inc.

Beneficial Effect of Post-Deposition Treatment in High-Efficiency Cu(In,Ga)Se2 Solar Cells through Reduced Potential Fluctuations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jensen, Soren A.; Glynn, Stephen; Kanevce, Ana

World-record power conversion efficiencies for Cu(In,Ga)Se2 (CIGS) solar cells have been achieved via a post-deposition treatment with alkaline metals, which increases the open-circuit voltage and fill factor. We explore the role of the potassium fluoride (KF) post-deposition treatment in CIGS by employing energy- and time-resolved photoluminescence spectroscopy and electrical characterization combined with numerical modeling. The bulk carrier lifetime is found to increase with post-deposition treatment from 255 ns to 388 ns, which is the longest charge carrier lifetime reported for CIGS, and within ~40% of the radiative limit. We find evidence that the post-deposition treatment causes a decrease in themore » electronic potential fluctuations. These potential fluctuations have previously been shown to reduce the open-circuit voltage and the device efficiency in CIGS. Additionally, numerical simulations based on the measured carrier lifetimes and mobilities show a diffusion length of ~10 um, which is ~4 times larger than the film thickness. Thus, carrier collection in the bulk is not a limiting factor for device efficiency. By considering differences in doping, bandgap, and potential fluctuations, we present a possible explanation for the voltage difference between KF-treated and untreated samples.« less

High-accuracy phase-field models for brittle fracture based on a new family of degradation functions

NASA Astrophysics Data System (ADS)

Sargado, Juan Michael; Keilegavlen, Eirik; Berre, Inga; Nordbotten, Jan Martin

2018-02-01

Phase-field approaches to fracture based on energy minimization principles have been rapidly gaining popularity in recent years, and are particularly well-suited for simulating crack initiation and growth in complex fracture networks. In the phase-field framework, the surface energy associated with crack formation is calculated by evaluating a functional defined in terms of a scalar order parameter and its gradients. These in turn describe the fractures in a diffuse sense following a prescribed regularization length scale. Imposing stationarity of the total energy leads to a coupled system of partial differential equations that enforce stress equilibrium and govern phase-field evolution. These equations are coupled through an energy degradation function that models the loss of stiffness in the bulk material as it undergoes damage. In the present work, we introduce a new parametric family of degradation functions aimed at increasing the accuracy of phase-field models in predicting critical loads associated with crack nucleation as well as the propagation of existing fractures. An additional goal is the preservation of linear elastic response in the bulk material prior to fracture. Through the analysis of several numerical examples, we demonstrate the superiority of the proposed family of functions to the classical quadratic degradation function that is used most often in the literature.

Oscillatory fluid flow in deformable tubes: Implications for pore-scale hydromechanics from comparing experimental observations with theoretical predictions.

PubMed

Kurzeja, Patrick; Steeb, Holger; Strutz, Marc A; Renner, Jörg

2016-12-01

Oscillatory flow of four fluids (air, water, two aqueous sodium-tungstate solutions) was excited at frequencies up to 250 Hz in tubes of two materials (steel, silicone) covering a wide range in length, diameter, and thickness. The hydrodynamical response was characterized by phase shift and amplitude ratio between pressures in an upstream (pressure excitation) and a downstream reservoir connected by the tubes. The resulting standing flow waves reflect viscosity-controlled diffusive behavior and inertia-controlled wave behavior for oscillation frequencies relatively low and high compared to Biot's critical frequency, respectively. Rigid-tube theories correspond well with the experimental results for steel tubes filled with air or water. The wave modes observed for silicone tubes filled with the rather incompressible liquids or air, however, require accounting for the solid's shear and bulk modulus to correctly predict speed of pressure propagation and deformation mode. The shear mode may be responsible for significant macroscopic attenuation in porous materials with effective frame-shear moduli lower than the bulk modulus of the pore fluid. Despite notable effects of the ratio of densities and of acoustic and shear velocity of fluid and solid, Biot's frequency remains an approximate indicator of the transition from the viscosity to the inertia controlled regime.

Analysis of bulk arrival queueing system with batch size dependent service and working vacation

NASA Astrophysics Data System (ADS)

Niranjan, S. P.; Indhira, K.; Chandrasekaran, V. M.

2018-04-01

This paper concentrates on single server bulk arrival queue system with batch size dependent service and working vacation. The server provides service in two service modes depending upon the queue length. The server provides single service if the queue length is at least `a'. On the other hand the server provides fixed batch service if the queue length is at least `k' (k > a). Batch service is provided with some fixed batch size `k'. After completion of service if the queue length is less than `a' then the server leaves for working vacation. During working vacation customers are served with lower service rate than the regular service rate. Service during working vacation also contains two service modes. For the proposed model probability generating function of the queue length at an arbitrary time will be obtained by using supplementary variable technique. Some performance measures will also be presented with suitable numerical illustrations.

On the meaning of the diffusion layer thickness for slow electrode reactions.

PubMed

Molina, A; González, J; Laborda, E; Compton, R G

2013-02-21

A key concept underpinning electrochemical science is that of the diffusion layer - the zone of depletion around an electrode accompanying electrolysis. The size of this zone can be found either from the simulated or measured concentration profiles (yielding the 'true' diffusion layer thickness) or, in the case of the Nernst ('linear') diffusion layer by extrapolating the concentration gradient at the electrode surface to the distance at which the concentration takes its bulk value. The latter concept is very well developed in the case of fast (so-called reversible) electrode processes, however the study of the linear diffusion layer has received scant attention in the case of slow charge transfer processes, despite its study being of great interest in the analysis of the influence of different experimental variables which determine the electrochemical response. Analytical explicit solutions for the concentration profiles, surface concentrations and real and linear diffusion layers corresponding to the application of a potential step to a slow charge transfer process are presented. From these expressions the dependence of the diffusion layer thickness on the potential, pulse time, heterogeneous rate constant and ratio of bulk concentrations of electroactive species and of diffusion coefficients is quantified. A profound influence of the reversibility degree of the charge transfer on the diffusion layer thickness is clear, showing that for non-reversible processes the real and linear diffusion layers reveal a minimum thickness which coincides with the equilibrium potential of the redox couple in the former case and with the reversible half-wave potential in the latter one.

Boundary asymptotics for a non-neutral electrochemistry model with small Debye length

NASA Astrophysics Data System (ADS)

Lee, Chiun-Chang; Ryham, Rolf J.

2018-04-01

This article addresses the boundary asymptotics of the electrostatic potential in non-neutral electrochemistry models with small Debye length in bounded domains. Under standard physical assumptions motivated by non-electroneutral phenomena in oxidation-reduction reactions, we show that the electrostatic potential asymptotically blows up at boundary points with respect to the bulk reference potential as the scaled Debye length tends to zero. The analysis gives a lower bound for the blow-up rate with respect to the model parameters. Moreover, the maximum potential difference over any compact subset of the physical domain vanishes exponentially in the zero-Debye-length limit. The results mathematically confirm the physical description that electrolyte solutions are electrically neutral in the bulk and are strongly electrically non-neutral near charged surfaces.

A nonlinear equation for ionic diffusion in a strong binary electrolyte

PubMed Central

Ghosal, Sandip; Chen, Zhen

2010-01-01

The problem of the one-dimensional electro-diffusion of ions in a strong binary electrolyte is considered. The mathematical description, known as the Poisson–Nernst–Planck (PNP) system, consists of a diffusion equation for each species augmented by transport owing to a self-consistent electrostatic field determined by the Poisson equation. This description is also relevant to other important problems in physics, such as electron and hole diffusion across semiconductor junctions and the diffusion of ions in plasmas. If concentrations do not vary appreciably over distances of the order of the Debye length, the Poisson equation can be replaced by the condition of local charge neutrality first introduced by Planck. It can then be shown that both species diffuse at the same rate with a common diffusivity that is intermediate between that of the slow and fast species (ambipolar diffusion). Here, we derive a more general theory by exploiting the ratio of the Debye length to a characteristic length scale as a small asymptotic parameter. It is shown that the concentration of either species may be described by a nonlinear partial differential equation that provides a better approximation than the classical linear equation for ambipolar diffusion, but reduces to it in the appropriate limit. PMID:21818176

Forced reptation revealed by chain pull-out simulations.

PubMed

Bulacu, Monica; van der Giessen, Erik

2009-08-14

We report computation results obtained from extensive molecular dynamics simulations of tensile disentanglement of connector chains placed at the interface between two polymer bulks. Each polymer chain (either belonging to the bulks or being a connector) is treated as a sequence of beads interconnected by springs, using a coarse-grained representation based on the Kremer-Grest model, extended to account for stiffness along the chain backbone. Forced reptation of the connectors was observed during their disentanglement from the bulk chains. The extracted chains are clearly seen following an imaginary "tube" inside the bulks as they are pulled out. The entropic and energetic responses to the external deformation are investigated by monitoring the connector conformation tensor and the modifications of the internal parameters (bonds, bending, and torsion angles along the connectors). The work needed to separate the two bulks is computed from the tensile force induced during debonding in the connector chains. The value of the work reached at total separation is considered as the debonding energy G. The most important parameters controlling G are the length (n) of the chains placed at the interface and their areal density. Our in silico experiments are performed at relatively low areal density and are disregarded if chain scission occurs during disentanglement. As predicted by the reptation theory, for this pure pull-out regime, the power exponent from the scaling G proportional, variant n(a) is a approximately 2, irrespective of chain stiffness. Small variations are found when the connectors form different number of stitches at the interface, or when their length is randomly distributed in between the two bulks. Our results show that the effects of the number of stitches and of the randomness of the block lengths have to be considered together, especially when comparing with experiments where they cannot be controlled rigorously. These results may be significant for industrial applications, such reinforcement of polymer-polymer adhesion by connector chains, when incorporated as constitutive laws at higher time/length scales in finite element calculations.

Lithium Ion Solvation and Diffusion in Bulk Organic Electrolytes from First-Principles and Classical Reactive Molecular Dynamics

DOE PAGES

Ong, Mitchell T.; Verners, Osvalds; Draeger, Erik W.; ...

2014-12-19

We report that lithium-ion battery performance is strongly influenced by the ionic conductivity of the electrolyte, which depends on the speed at which Li ions migrate across the cell and relates to their solvation structure. The choice of solvent can greatly impact both the solvation and diffusivity of Li ions. In this work, we used first-principles molecular dynamics to examine the solvation and diffusion of Li ions in the bulk organic solvents ethylene carbonate (EC), ethyl methyl carbonate (EMC), and a mixture of EC and EMC. We found that Li ions are solvated by either carbonyl or ether oxygen atoms of the solvents and sometimes by the PF more » $$\\bar{6}$$ anion. Li + prefers a tetrahedrally coordinated first solvation shell regardless of which species are involved, with the specific preferred solvation structure dependent on the organic solvent. In addition, we calculated Li diffusion coefficients in each electrolyte, finding slightly larger diffusivities in the linear carbonate EMC compared to the cyclic carbonate EC. The magnitude of the diffusion coefficient correlates with the strength of Li + solvation. Corresponding analysis for the PF $$\\bar{6}$$ anion shows greater diffusivity associated with a weakly bound, poorly defined first solvation shell. In conclusion, these results can be used to aid in the design of new electrolytes to improve Li-ion battery performance.« less

Exciton Transport Simulations in Phenyl Cored Thiophene Dendrimers

NASA Astrophysics Data System (ADS)

Kim, Kwiseon; Erkan Kose, Muhammet; Graf, Peter; Kopidakis, Nikos; Rumbles, Garry; Shaheen, Sean E.

2009-03-01

Phenyl cored 3-arm and 4-arm thiophene dendrimers are promising materials for use in photovoltaic devices. It is important to understand the energy transfer mechanisms in these molecules to guide the synthesis of novel dendrimers with improved efficiency. A method is developed to estimate the exciton diffusion lengths for the dendrimers and similar chromophores in amorphous films. The approach exploits Fermi's Golden Rule to estimate the energy transfer rates for an ensemble of bimolecular complexes in random orientations. Using Poisson's equation to evaluate Coulomb integrals led to efficient calculation of excitonic couplings between the transition densities. Monte-Carlo simulations revealed the dynamics of energy transport in the dendrimers. Experimental exciton diffusion lengths of the dendrimers range 10 ˜ 20 nm, increasing with the size of the dendrimer. Simulated diffusion lengths correlate well with experiments. The chemical structure of the chromophore, the shape of the transition densities and the exciton lifetime are found to be the most important factors that determine the exciton diffusion length in amorphous films.

Method and apparatus for determining minority carrier diffusion length in semiconductors

DOEpatents

Goldstein, Bernard; Dresner, Joseph; Szostak, Daniel J.

1983-07-12

Method and apparatus are provided for determining the diffusion length of minority carriers in semiconductor material, particularly amorphous silicon which has a significantly small minority carrier diffusion length using the constant-magnitude surface-photovoltage (SPV) method. An unmodulated illumination provides the light excitation on the surface of the material to generate the SPV. A manually controlled or automatic servo system maintains a constant predetermined value of the SPV. A vibrating Kelvin method-type probe electrode couples the SPV to a measurement system. The operating optical wavelength of an adjustable monochromator to compensate for the wavelength dependent sensitivity of a photodetector is selected to measure the illumination intensity (photon flux) on the silicon. Measurements of the relative photon flux for a plurality of wavelengths are plotted against the reciprocal of the optical absorption coefficient of the material. A linear plot of the data points is extrapolated to zero intensity. The negative intercept value on the reciprocal optical coefficient axis of the extrapolated linear plot is the diffusion length of the minority carriers.

Dissociation of Laboratory-Synthesized Methane Hydrate in Coarse-Grained Sediments by Slow Depressurization

NASA Astrophysics Data System (ADS)

Phillips, S. C.; You, K.; Borgfeldt, T.; Meyer, D.; Dong, T.; Flemings, P. B.

2016-12-01

We performed four dissociation experiments in which experimentally-formed methane hydrate was dissociated via slow, stepwise depressurization, revealing in situ salinity conditions. Overall, these results suggest the occurrence of local pore water freshening around dissociating hydrate in which bulk equilibrium behavior is limited by salt diffusion. Depressurization was performed at a constant confining temperature over 1 to 3 weeks by releasing small volumes of methane gas from the top of a vertically-oriented sample into an inverted graduated cylinder. We identify three distinct regimes of depressurization based on pressure drop behavior: (1) release of free gas down to initial hydrate dissociation at 3.3 MPa in NaBr or 4.64 MPa in NaCl, (2) dissociation of methane hydrate characterized by a slow, logarithmic increase in pressure after each gas release and (3) residual free gas release. Initial hydrate dissociation in NaCl brine at 4.64 MPa corresponds to the phase boundary for hydrate in 9.6 wt% NaCl. In the NaCl experiment, pressure increases of 0.16 MPa while the sample was shut in over 3 days likely correspond to a recovery in salinity of 0.7 wt. %. Salt ions likely diffuse from brine ahead of the hydrate front, based on a length scale for diffusion of NaCl of 6.3 cm for 3 days. In this experiment dissociation at bulk equilibrium is expected to decline from 4.54 to 4.04 MPa; however actual dissociation during 73 gas releases over 15 days, results in a pressure drop from 4.64 to 3.25 MPa. Hydrate samples were formed by injection of methane gas at 1 ºC and 12.24 MPa within a cylinder packed with medium-grained quartz sand and initially saturated in a 7 wt% NaBr or NaCl solution. In two experiments in which the system was thoroughly leak tested, total methane consumed during formation and recovered during depressurization match within 7% indicating this approach to be relatively accurate for determining total methane in experimental or pressure core samples.

Carrier diffusion as a measure of carrier/exciton transfer rate in InAs/InGaAsP/InP hybrid quantum dot-quantum well structures emitting at telecom spectral range

NASA Astrophysics Data System (ADS)

Rudno-Rudziński, W.; Biegańska, D.; Misiewicz, J.; Lelarge, F.; Rousseau, B.; Sek, G.

2018-01-01

We investigate the diffusion of photo-generated carriers (excitons) in hybrid two dimensional-zero dimensional tunnel injection structures, based on strongly elongated InAs quantum dots (called quantum dashes, QDashes) of various heights, designed for emission at around 1.5 μm, separated by a 3.5 nm wide barrier from an 8 nm wide In0.64Ga0.36As0.78P0.22 quantum well (QW). By measuring the spectrally filtered real space images of the photoluminescence patterns with high resolution, we probe the spatial extent of the emission from QDashes. Deconvolution with the exciting light spot shape allows us to extract the carrier/exciton diffusion lengths. For the non-resonant excitation case, the diffusion length depends strongly on excitation power, pointing at carrier interactions and phonons as its main driving mechanisms. For the case of excitation resonant with absorption in the adjacent QW, the diffusion length does not depend on excitation power for low excitation levels since the generated carriers do not have sufficient excess kinetic energy. It is also found that the diffusion length depends on the quantum-mechanical coupling strength between QW and QDashes, controlled by changing the dash size. It influences the energy difference between the QDash ground state of the system and the quantum well levels, which affects the tunneling rates. When that QW-QDash level separation decreases, the probability of capturing excitons generated in the QW by QDashes increases, which is reflected by the decreased diffusion length from approx. 5 down to 3 μm.

Acid diffusion, standing waves, and information theory: a molecular-scale model of chemically amplified resist

NASA Astrophysics Data System (ADS)

Trefonas, Peter, III; Allen, Mary T.

1992-06-01

Shannon's information theory is adapted to analyze the photolithographic process, defining the mask pattern as the prior state. Definitions and constraints to the general theory are developed so that the information content at various stages of the lithographic process can be described. Its application is illustrated by exploring the information content within projected aerial images and resultant latent images. Next, a 3-dimensional molecular scale model of exposure, acid diffusion, and catalytic crosslinking in acid-hardened resists (AHR) is presented. In this model, initial positions of photogenerated acids are determined by probability functions generated from the aerial images and the local light intensity in the film. In order to simulate post-exposure baking processes, acids are diffused in a random walk manner, for which the catalytic chain length and the average distance between crosslinks can be set. Crosslink locations are defined in terms of the topologically minimized number required to link different chains. The size and location of polymer chains involved in a larger scale crosslinked network is established and related to polymer solubility. In this manner, the nature of the crosslinked latent image can be established. Good correlation with experimental data is found for the calculated percent insolubilization as a function of dose when the rms acid diffusion length is about 500 angstroms. Information analysis is applied in detail to the specific example of AHR chemistry. The information contained within the 3-D crosslinked latent image is explored as a function of exposure dose, catalytic chain length, average distance between crosslinks. Eopt (the exposure dose which optimizes the information contained within the latent image) was found to vary with catalytic chain length in a manner similar to that observed experimentally in a plot of E90 versus post-exposure bake time. Surprisingly, the information content of the crosslinked latent image remains high even when rms diffusion lengths are as long as 1500 angstroms. The information content of a standing wave is shown to decrease with increasing diffusion length, with essentially all standing wave information being lost at diffusion lengths greater than 450 angstroms. A unique mechanism for self-contrast enhancement and high resolution in AHR resist is proposed.

A study of interdiffusion in beta + gamma/gamma + gamma prime Ni-Cr-Al. M.S. Thesis. Final Report

NASA Technical Reports Server (NTRS)

Carol, L. A.

1985-01-01

Ternary diffusion in the NiCrAl system at 1200 C was studied with beta + gamma/gamma + gamma prime infinite diffusion couples. Interdiffusion resulted in the formation of complex, multiphase diffusion zones. Concentration/distance profiles for Cr and Al in the phases present in the diffusion zone were measured after 200 hr. The Ni-rich portion of the NiCrAl phase diagram (1200 C) was also determined. From these data, bulk Cr and Al profiles were calculated and translated to diffusion paths on the ternary isotherm. Growth layer kinetics of the layers present in the diffusion zone were also measured.

Development of a superconducting bulk magnet for NMR and MRI.

PubMed

Nakamura, Takashi; Tamada, Daiki; Yanagi, Yousuke; Itoh, Yoshitaka; Nemoto, Takahiro; Utumi, Hiroaki; Kose, Katsumi

2015-10-01

A superconducting bulk magnet composed of six vertically stacked annular single-domain c-axis-oriented Eu-Ba-Cu-O crystals was energized to 4.74 T using a conventional superconducting magnet for high-resolution NMR spectroscopy. Shim coils, gradient coils, and radio frequency coils for high resolution NMR and MRI were installed in the 23 mm-diameter room-temperature bore of the bulk magnet. A 6.9 ppm peak-to-peak homogeneous region suitable for MRI was achieved in the central cylindrical region (6.2 mm diameter, 9.1 mm length) of the bulk magnet by using a single layer shim coil. A 21 Hz spectral resolution that can be used for high resolution NMR spectroscopy was obtained in the central cylindrical region (1.3 mm diameter, 4 mm length) of the bulk magnet by using a multichannel shim coil. A clear 3D MR image dataset of a chemically fixed mouse fetus with (50 μm)(3) voxel resolution was obtained in 5.5 h. We therefore concluded that the cryogen-free superconducting bulk magnet developed in this study is useful for high-resolution desktop NMR, MRI and mobile NMR device. Copyright © 2015 Elsevier Inc. All rights reserved.

Diffuse neutrino supernova background as a cosmological test

NASA Astrophysics Data System (ADS)

Barranco, J.; Bernal, A.; Delepine, D.

2018-05-01

The future detection and measurement of the diffuse neutrino supernova background will provide us with information about supernova neutrino emission and the cosmic core-collapse supernova rate. Little has been said about the information that this measurement could give us about the expansion history of the Universe. The purpose of this article is to study the change of the predicted diffuse supernova neutrino background as a function of the cosmological model. In particular, we study three different models: the Λ–Cold Dark Matter model, the Logotropic universe and a bulk viscous matter-dominated universe. By fitting the free parameters of each model with the supernova Ia probe, we calculate the predicted number of events in these three models. We found that the spectra and number of events for the Λ–Cold dark matter model and the Logotropic model are almost indistinguishable, while a bulk viscous matter-dominated cosmological model predicts more events.

Mathematical modeling of hydrolysate diffusion and utilization in cellulolytic biofilms of the extreme thermophile Caldicellulosiruptor obsidiansis.

PubMed

Wang, Zhi-Wu; Hamilton-Brehm, Scott D; Lochner, Adriane; Elkins, James G; Morrell-Falvey, Jennifer L

2011-02-01

In this study, a hydrolysate diffusion and utilization model was developed to examine factors influencing cellulolytic biofilm morphology. Model simulations using Caldicellulosiruptor obsidiansis revealed that the cellulolytic biofilm needs to generate more hydrolysate than it consumes to establish a higher than bulk solution intra-biofilm substrate concentration to support its growth. This produces a hydrolysate surplus that diffuses through the thin biofilm structure into the bulk solution, which gives rise to a uniform growth rate and hence the homogeneous morphology of the cellulolytic biofilm. Model predictions were tested against experimental data from a cellulose-fermenting bioreactor and the results were consistent with the model prediction and indicated that only a small fraction (10-12%) of the soluble hydrolysis products are utilized by the biofilm. The factors determining the rate-limiting step of cellulolytic biofilm growth are also analyzed and discussed. Copyright © 2010 Elsevier Ltd. All rights reserved.

The aggregation and characteristics of radiation-induced defects in lithium fluoride nanocrystals

NASA Astrophysics Data System (ADS)

Voitovich, A. P.; Kalinov, V. S.; Korzhik, M. V.; Martynovich, E. F.; Runets, L. P.; Stupak, A. P.

2013-02-01

It has been established that diffusion activation energies for anion vacancies and centres ? in lithium fluoride nanocrystals are higher than those in bulk crystals. In nanocrystals, ? centres migrating in the range of the temperature close to room temperature is not observed and these centres remain stable. The ratio of centres ? and F 2 concentrations in nanocrystals is higher than in bulk crystals. A new type of colour centres, which is absent in bulk crystals, is discovered in nanocrystals.

Nanoenergetics and High Hydrogen Content Materials for Space Propulsion

DTIC Science & Technology

2012-09-01

carried out in an effort to determine the mechanisms that account for the effect of catalysts. Diffusion flame lengths , crystal burn times, and...times. The diffusion flame length was found to increase proportionally with the propellant’s burning rate. The findings of this experimental study

Order of wetting transitions in electrolyte solutions.

PubMed

Ibagon, Ingrid; Bier, Markus; Dietrich, S

2014-05-07

For wetting films in dilute electrolyte solutions close to charged walls we present analytic expressions for their effective interface potentials. The analysis of these expressions renders the conditions under which corresponding wetting transitions can be first- or second-order. Within mean field theory we consider two models, one with short- and one with long-ranged solvent-solvent and solvent-wall interactions. The analytic results reveal in a transparent way that wetting transitions in electrolyte solutions, which occur far away from their critical point (i.e., the bulk correlation length is less than half of the Debye length) are always first-order if the solvent-solvent and solvent-wall interactions are short-ranged. In contrast, wetting transitions close to the bulk critical point of the solvent (i.e., the bulk correlation length is larger than the Debye length) exhibit the same wetting behavior as the pure, i.e., salt-free, solvent. If the salt-free solvent is governed by long-ranged solvent-solvent as well as long-ranged solvent-wall interactions and exhibits critical wetting, adding salt can cause the occurrence of an ion-induced first-order thin-thick transition which precedes the subsequent continuous wetting as for the salt-free solvent.

Fate of Zinc Oxide Nanoparticles Coated onto Macronutrient Fertilizers in an Alkaline Calcareous Soil

PubMed Central

Milani, Narges; Hettiarachchi, Ganga M.; Kirby, Jason K.; Beak, Douglas G.; Stacey, Samuel P.; McLaughlin, Mike J.

2015-01-01

Zinc oxide (ZnO) nanoparticles may provide a more soluble and plant available source of Zn in Zn fertilizers due to their greater reactivity compared to equivalent micron- or millimetre-sized (bulk) particles. However, the effect of soil on solubility, spatial distribution and speciation of ZnO nanoparticles has not yet been investigated. In this study, we examined the diffusion and solid phase speciation of Zn in an alkaline calcareous soil following application of nanoparticulate and bulk ZnO coated fertilizer products (monoammonium phosphate (MAP) and urea) using laboratory-based x-ray techniques and synchrotron-based μ-x-ray fluorescence (μ–XRF) mapping and absorption fine structure spectroscopy (μ–XAFS). Mapping of the soil-fertilizer reaction zones revealed that most of the applied Zn for all treatments remained on the coated fertilizer granule or close to the point of application after five weeks of incubation in soil. Zinc precipitated mainly as scholzite (CaZn2(PO4)2.2H2O) and zinc ammonium phosphate (Zn(NH4)PO4) species at the surface of MAP granules. These reactions reduced dissolution and diffusion of Zn from the MAP granules. Although Zn remained as zincite (ZnO) at the surface of urea granules, limited diffusion of Zn from ZnO-coated urea granules was also observed for both bulk and nanoparticulate ZnO treatments. This might be due to either the high pH of urea granules, which reduced solubility of Zn, or aggregation (due to high ionic strength) of released ZnO nanoparticles around the granule/point of application. The relative proportion of Zn(OH)2 and ZnCO3 species increased for all Zn treatments with increasing distance from coated MAP and urea granules in the calcareous soil. When coated on macronutrient fertilizers, Zn from ZnO nanoparticles (without surface modifiers) was not more mobile or diffusible compared to bulk forms of ZnO. The results also suggest that risk associated with the presence of ZnO NPs in calcareous soils would be the same as bulk sources of ZnO. PMID:25965385

Laser depth profiling of diffusion and alpha ejection profiles in Durango apatite: testing the fundamental parameters of apatite (U-Th)/He dating

NASA Astrophysics Data System (ADS)

van Soest, M. C.; Monteleone, B. D.; Boyce, J. W.; Hodges, K.

2009-12-01

Since its development (e.g. Zeitler et al., 1987, Lippolt et al., 1994, Farley et al., 1996, Wolf et al., 1996) as a viable low temperature thermochronological method (U-Th)/He dating of apatite has become a popular and widely applied low temperature thermochronometer. The method has been applied with success to a great variety of geological problems, and the fundamental parameters of the method: the bulk diffusion parameters of helium in apatite, and the calculated theoretical helium stopping distance in apatite used to correct the ages for the effects of alpha ejection appear sound. However, the development of the UV laser microprobe technique for the (U-Th)/He method (Boyce et al., 2006) allows for in-situ testing of the helium bulk diffusion parameters (Farley, 2000) and can provide a direct measurement of the alpha ejection distance in apatite. So, with the ultimate goal of further developing the in-situ (U-Th)/He dating method and micro-analytical depth profiling techniques to constrain cooling histories in natural grains, we conducted a helium depth profiling study of induced diffusion and natural alpha ejection profiles in Durango apatite. For the diffusion depth profiling, a Durango crystal was cut in slabs oriented parallel and perpendicular to the crystal c-axis. The slabs were polished and heated using different temperature and time schedules to induce predictable diffusion profiles based on the bulk helium diffusion parameters in apatite. Depth profiling of the 4He diffusion profiles was done using an ArF excimer laser. The measured diffusion depth profiles at 350°, 400°, and 450° C coincide well with the predicted bulk diffusion curves, independent of slab orientation, but the 300° C profiles consistently deviate significantly. The possible cause for this deviation is currently being investigated. Alpha ejection profiling was carried out on crystal margins from two different Durango apatite crystals, several faces from each crystal were analyzed to evaluate the potential effects of crystallographic orientation on alpha ejection. The results from both crystals were very reproducible irrespective of crystal surface used and confirm the findings of Monteleone et al. (2008) that the measured alpha ejection profiles deviate significantly from and are shorter than the calculated theoretical average value. Efforts are currently underway to better constrain the measured alpha ejection distance and measure alpha ejection profiles in apatite crystals other than Durango apatite. References: Boyce, J. et al. (2006) GCA 70, pp. 3031-3039. Farley, K. et al. (1996) GCA 60, pp. 4223-4229. Farley, K. (2006) JGR SE 105, p. 2903-2914. Lippolt, H. et al. (1994) Chem Geol 112, pp. 179-191. Monteleone, B. et al. (2008) Eos Trans AGU, 89 Fall Meeting V53B-2162. Wolf, R. et al. (1996) GCA 60, pp. 4231-4240. Zeitler, P. et al. (1987) GCA 51, pp. 2865-2868.

Mathematical modelling of the Phloem: the importance of diffusion on sugar transport at osmotic equilibrium.

PubMed

Payvandi, S; Daly, K R; Zygalakis, K C; Roose, T

2014-11-01

Plants rely on the conducting vessels of the phloem to transport the products of photosynthesis from the leaves to the roots, or to any other organs, for growth, metabolism, and storage. Transport within the phloem is due to an osmotically-generated pressure gradient and is hence inherently nonlinear. Since convection dominates over diffusion in the main bulk flow, the effects of diffusive transport have generally been neglected by previous authors. However, diffusion is important due to boundary layers that form at the ends of the phloem, and at the leaf-stem and stem-root boundaries. We present a mathematical model of transport which includes the effects of diffusion. We solve the system analytically in the limit of high Münch number which corresponds to osmotic equilibrium and numerically for all parameter values. We find that the bulk solution is dependent on the diffusion-dominated boundary layers. Hence, even for large Péclet number, it is not always correct to neglect diffusion. We consider the cases of passive and active sugar loading and unloading. We show that for active unloading, the solutions diverge with increasing Péclet. For passive unloading, the convergence of the solutions is dependent on the magnitude of loading. Diffusion also permits the modelling of an axial efflux of sugar in the root zone which may be important for the growing root tip and for promoting symbiotic biological interactions in the soil. Therefore, diffusion is an essential mechanism for transport in the phloem and must be included to accurately predict flow.

Mechanical heterogeneity in ionic liquids

NASA Astrophysics Data System (ADS)

Veldhorst, Arno A.; Ribeiro, Mauro C. C.

2018-05-01

Molecular dynamics (MD) simulations of five ionic liquids based on 1-alkyl-3-methylimidazolium cations, [CnC1im]+, have been performed in order to calculate high-frequency elastic moduli and to evaluate heterogeneity of local elastic moduli. The MD simulations of [CnC1im][NO3], n = 2, 4, 6, and 8, assessed the effect of domain segregation when the alkyl chain length increases, and [C8C1im][PF6] assessed the effect of strength of anion-cation interaction. Dispersion curves of excitation energies of longitudinal and transverse acoustic, LA and TA, modes were obtained from time correlation functions of mass currents at different wavevectors. High-frequency sound velocity of LA modes depends on the alkyl chain length, but sound velocity for TA modes does not. High-frequency bulk and shear moduli, K∞ and G∞, depend on the alkyl chain length because of a density effect. Both K∞ and G∞ are strongly dependent on the anion. The calculation of local bulk and shear moduli was accomplished by performing bulk and shear deformations of the systems cooled to 0 K. The simulations showed a clear connection between structural and elastic modulus heterogeneities. The development of nano-heterogeneous structure with increasing length of the alkyl chain in [CnC1im][NO3] implies lower values for local bulk and shear moduli in the non-polar domains. The mean value and the standard deviations of distributions of local elastic moduli decrease when [NO3]- is replaced by the less coordinating [PF6]- anion.

Forward and back diffusion through argillaceous formations

NASA Astrophysics Data System (ADS)

Yang, Minjune; Annable, Michael D.; Jawitz, James W.

2017-05-01

The exchange of solutes between aquifers and lower-permeability argillaceous formations is of considerable interest for solute and contaminant fate and transport. We present a synthesis of analytical solutions for solute diffusion between aquifers and single aquitard systems, validated in well-controlled experiments, and applied to several data sets from laboratory and field-scale problems with diffusion time and length scales ranging from 10-2 to 108 years and 10-2 to 102 m. One-dimensional diffusion models were applied using the method of images to consider the general cases of a finite aquitard bounded by two aquifers at the top and bottom, or a semiinfinite aquitard bounded by an aquifer. The simpler semiinfinite equations are appropriate for all domains with dimensionless relative diffusion length, ZD < 0.7. At dimensionless length scales above this threshold, application of semiinfinite equations to aquitards of finite thickness leads to increasing errors and solutions based on the method of images are required. Measured resident solute concentration profiles in aquitards and flux-averaged solute concentrations in surrounding aquifers were accurately modeled by appropriately accounting for generalized dynamic aquifer-aquitard boundary conditions, including concentration gradient reversals. Dimensionless diffusion length scales were used to illustrate the transferability of these relatively simple models to physical systems with dimensions that spanned 10 orders of magnitude. The results of this study offer guidance on the application of a simplified analytical approach to environmentally important layered problems with one or two diffusion interfaces.

Integral geometry and holography

DOE PAGES

Czech, Bartlomiej; Lamprou, Lampros; McCandlish, Samuel; ...

2015-10-27

We present a mathematical framework which underlies the connection between information theory and the bulk spacetime in the AdS 3/CFT 2 correspondence. A key concept is kinematic space: an auxiliary Lorentzian geometry whose metric is defined in terms of conditional mutual informations and which organizes the entanglement pattern of a CFT state. When the field theory has a holographic dual obeying the Ryu-Takayanagi proposal, kinematic space has a direct geometric meaning: it is the space of bulk geodesics studied in integral geometry. Lengths of bulk curves are computed by kinematic volumes, giving a precise entropic interpretation of the length ofmore » any bulk curve. We explain how basic geometric concepts -- points, distances and angles -- are reflected in kinematic space, allowing one to reconstruct a large class of spatial bulk geometries from boundary entanglement entropies. In this way, kinematic space translates between information theoretic and geometric descriptions of a CFT state. As an example, we discuss in detail the static slice of AdS 3 whose kinematic space is two-dimensional de Sitter space.« less

The Effect of Limited Diffusion and Wet-Dry Cycling on Reversible Polymerization Reactions: Implications for Prebiotic Synthesis of Nucleic Acids.

PubMed

Higgs, Paul G

2016-06-08

A long-standing problem for the origins of life is that polymerization of many biopolymers, including nucleic acids and peptides, is thermodynamically unfavourable in aqueous solution. If bond making and breaking is reversible, monomers and very short oligomers predominate. Recent experiments have shown that wetting and drying cycles can overcome this problem and drive the formation of longer polymers. In the dry phase, bond formation is favourable, but diffusion is restricted, and bonds only form between monomers that are initially close together. In the wet phase, some of the bonds are hydrolyzed. However, repositioning of the molecules allows new bonds to form in the next dry phase, leading to an increase in mean polymer length. Here, we consider a simple theoretical model that explains the effect of cycling. There is an equilibrium length distribution with a high mean length that could be achieved if diffusion occurred freely in the dry phase. This equilibrium is inaccessible without diffusion. A single dry cycle without diffusion leads to mean lengths much shorter than this. Repeated cycling leads to a significant increase in polymerization relative to a single cycle. In the most favourable case, cycling leads to the same equilibrium length distribution as would be achieved if free diffusion were possible in the dry phase. These results support the RNA World scenario by explaining a potential route to synthesis of long RNAs; however, they also imply that cycling would be beneficial to the synthesis of other kinds of polymers, including peptides, where bond formation involves a condensation reaction.

The Effect of Limited Diffusion and Wet–Dry Cycling on Reversible Polymerization Reactions: Implications for Prebiotic Synthesis of Nucleic Acids

PubMed Central

Higgs, Paul G.

2016-01-01

A long-standing problem for the origins of life is that polymerization of many biopolymers, including nucleic acids and peptides, is thermodynamically unfavourable in aqueous solution. If bond making and breaking is reversible, monomers and very short oligomers predominate. Recent experiments have shown that wetting and drying cycles can overcome this problem and drive the formation of longer polymers. In the dry phase, bond formation is favourable, but diffusion is restricted, and bonds only form between monomers that are initially close together. In the wet phase, some of the bonds are hydrolyzed. However, repositioning of the molecules allows new bonds to form in the next dry phase, leading to an increase in mean polymer length. Here, we consider a simple theoretical model that explains the effect of cycling. There is an equilibrium length distribution with a high mean length that could be achieved if diffusion occurred freely in the dry phase. This equilibrium is inaccessible without diffusion. A single dry cycle without diffusion leads to mean lengths much shorter than this. Repeated cycling leads to a significant increase in polymerization relative to a single cycle. In the most favourable case, cycling leads to the same equilibrium length distribution as would be achieved if free diffusion were possible in the dry phase. These results support the RNA World scenario by explaining a potential route to synthesis of long RNAs; however, they also imply that cycling would be beneficial to the synthesis of other kinds of polymers, including peptides, where bond formation involves a condensation reaction. PMID:27338479

Two Birds with One Stone: Tailoring Singlet Fission for Both Triplet Yield and Exciton Diffusion Length

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhu, Tong; Wan, Yan; Guo, Zhi

2016-06-27

By direct imaging of singlet and triplet populations with ultrafast microscopy, it is shown that the triplet diffusion length and singlet fission yield can be simultaneously optimized for tetracene and its derivatives, making them ideal structures for application in bilayer solar cells.

Meso and Micro Scale Propulsion Concepts for Small Spacecraft

DTIC Science & Technology

2006-07-28

flame length , QF is the volumetric flow rate of the fuel, D is the binary diffusion coefficient of the fuel in the oxidizer, and YFsoi, is the...R, can yield the same flame length . Most laminar diffusion flames are buoyancy-controlled since a small exit velocity is generally required to

Surface diffusion of Sb on Ge(111) investigated by second harmonic microscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schultz, K.A.

Surface diffusion of Sb on Ge(111) has been measured with the newly-developed technique of second harmonic microscopy. In this method, concentration profiles at submonolayer coverage are imaged directly by second harmonic generation with 5 [mu]m spatial resolution. A Boltzmann-Matano analysis of the concentration profiles yields the coverage dependence of the diffusivity D without parameterization. Experiments were performed at roughly 70% of the bulk melting temperature T[sub m]. In the coverage range of 0 < [theta] < 0.6, the activation energy E[sub diff] remains constant at 47.5 [+-] 1.5 kcal/mol. The corresponding pre-exponential factor decreases from 8.7 [times] 10[sup 3[+-]0.4] tomore » 1.6 [times] 10[sup 2[+-]0.4] cm[sup 2]/sec. The results are explained in terms of a new vacancy model for surface diffusion at high-temperatures. The model accounts semiquantitatively for the large values of E[sub diff] and D[sub o], and suggest that these quantities may be manipulated by bulk doping levels and photon illumination of the surface.« less

Impact of Planetary Boundary Layer Depth on Climatological Tracer Transport in the GEOS-5 AGCM

NASA Astrophysics Data System (ADS)

McGrath-Spangler, E. L.; Molod, A.

2013-12-01

Planetary boundary layer (PBL) processes have large implications for tropospheric tracer transport since surface fluxes are diluted by the depth of the PBL through vertical mixing. However, no consensus on PBL depth definition currently exists and various methods for estimating this parameter can give results that differ by hundreds of meters or more. In order to facilitate comparisons between the Goddard Earth Observation System (GEOS-5) and other modeling and observational systems, seven PBL depth estimation methods are used to diagnose PBL depth and produce climatologies that are evaluated here. All seven methods evaluate a single atmosphere so differences are related solely to the definition chosen. PBL depths that are estimated using a Richardson number are shallower than those given by methods based on the scalar diffusivity during warm, moist conditions at midday and collapse to lower values at night. In GEOS-5, the PBL depth is used in the estimation of the turbulent length scale and so impacts vertical mixing. Changing the method used to determine the PBL depth for this length scale thus changes the tracer transport. Using a bulk Richardson number method instead of a scalar diffusivity method produces changes in the quantity of Saharan dust lofted into the free troposphere and advected to North America, with more surface dust in North America during boreal summer and less in boreal winter. Additionally, greenhouse gases are considerably impacted. During boreal winter, changing the PBL depth definition produces carbon dioxide differences of nearly 5 ppm over Siberia and gradients of about 5 ppm over 1000 km in Europe. PBL depth changes are responsible for surface carbon monoxide changes of 20 ppb or more over the biomass burning regions of Africa.

Computational study of energy filtering effects in one-dimensional composite nano-structures

NASA Astrophysics Data System (ADS)

Kim, Raseong; Lundstrom, Mark S.

2012-01-01

Possibilities to improve the Seebeck coefficient S versus electrical conductance G trade-off of diffusive composite nano-structures are explored using an electro-thermal simulation framework based on the non-equilibrium Green's function method for quantum electron transport and the lattice heat diffusion equation. We examine the role of the grain size d, potential barrier height ΦB, grain doping, and the lattice thermal conductivity κL using a one-dimensional model structure. For a uniform κL, simulation results show that the power factor of a composite structure may be improved over bulk with the optimum ΦB being about kBT, where kB and T are the Boltzmann constant and the temperature, respectively. An optimum ΦB occurs because the current flow near the Fermi level is not obstructed too much while S still improves due to barriers. The optimum grain size dopt is significantly longer than the momentum relaxation length λp so that G is not seriously degraded due to the barriers, and dopt is comparable to or somewhat larger than the energy relaxation length λE so that the carrier energy is not fully relaxed within the grain and |S| remains high. Simulation results also show that if κL in the barrier region is smaller than in the grain, S and power factor are further improved. In such cases, the optimum ΦB and dopt increase, and the power factor may improve even for ΦB (d) significantly higher (longer) than kBT (λE). We find that the results from this quantum mechanical approach are readily understood using a simple, semi-classical model.

Spin diffusion in disordered organic semiconductors

NASA Astrophysics Data System (ADS)

Li, Ling; Gao, Nan; Lu, Nianduan; Liu, Ming; Bässler, Heinz

2015-12-01

An analytical theory for spin diffusion in disordered organic semiconductors is derived. It is based on percolation theory and variable range hopping in a disordered energy landscape with a Gaussian density of states. It describes universally the dependence of the spin diffusion on temperature, carrier density, material disorder, magnetic field, and electric field at the arbitrary magnitude of the Hubbard energy of charge pairs. It is found that, compared to the spin transport carried by carriers hopping, the spin exchange will hinder the spin diffusion process at low carrier density, even under the condition of a weak electric field. Importantly, under the influence of a bias voltage, anomalous spreading of the spin packet will lead to an abnormal temperature dependence of the spin diffusion coefficient and diffusion length. This explains the recent experimental data for spin diffusion length observed in Alq3.

Cylindrical diffuser performance using a truncated plug nozzle

NASA Technical Reports Server (NTRS)

Galanga, F. L.; Mueller, T. J.

1976-01-01

Cylindrical diffuser performance for a truncated plug nozzle without external flow was tested in a blowdown wind tunnel. The nozzle was designed for an exit Mach number of 1.9 and the plug was conical in shape from the throat and converged to the axis of symmetry at an angle of 10 degrees. The diffuser section was fashioned into two 13.97 cm lengths to facilitate boring of the duct diameter and to allow for testing of two different duct lengths. A slotted hypotube was installed in the base of the diffuser to measure pressure distribution down the centerline of the diffuser. The data obtained included: the typical centerline and sidewall pressure ratio variation along the diffuser, cell pressure ratio vs overall pressure ratio for long and short diffusers and a comparison of minimum experimental cell pressure ratio vs area ratio.

Partitioning of tritium between surface and bulk of 316 stainless steel at room temperature

DOE PAGES

Sharpe, M. D.; Fagan, C.; Shmayda, W. T.; ...

2018-03-28

The distribution of tritium between the near surface and the bulk of 316 stainless steel has been measured using two independent techniques: pulsed-plasma exposures and a zinc-chloride wash. Between 17% and 20% of the total inventory absorbed into a stainless-steel sample during a 24-h exposure to DT gas at room temperature resides in the water layers present on the metal surface. Redistribution of tritium between the surface and the bulk of stainless steel, if it occurs, is very slow. Finally, tritium does not appear to enter into the bulk at a rate defined solely by lattice diffusivity.

Partitioning of tritium between surface and bulk of 316 stainless steel at room temperature

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sharpe, M. D.; Fagan, C.; Shmayda, W. T.

The distribution of tritium between the near surface and the bulk of 316 stainless steel has been measured using two independent techniques: pulsed-plasma exposures and a zinc-chloride wash. Between 17% and 20% of the total inventory absorbed into a stainless-steel sample during a 24-h exposure to DT gas at room temperature resides in the water layers present on the metal surface. Redistribution of tritium between the surface and the bulk of stainless steel, if it occurs, is very slow. Finally, tritium does not appear to enter into the bulk at a rate defined solely by lattice diffusivity.

The Weakly Nonlinear Magnetorotational Instability in a Local Geometry

DOE Office of Scientific and Technical Information (OSTI.GOV)

Clark, S. E.; Oishi, Jeffrey S., E-mail: seclark@astro.columbia.edu

2017-05-20

The magnetorotational instability (MRI) is a fundamental process of accretion disk physics, but its saturation mechanism remains poorly understood despite considerable theoretical and computational effort. We present a multiple-scales analysis of the non-ideal MRI in the weakly nonlinear regime—that is, when the most unstable MRI mode has a growth rate asymptotically approaching zero from above. Here, we develop our theory in a local, Cartesian channel. Our results confirm the finding by Umurhan et al. that the perturbation amplitude follows a Ginzburg–Landau equation. We further find that the Ginzburg–Landau equation will arise for the local MRI system with shear-periodic boundary conditions,more » when the effects of ambipolar diffusion are considered. A detailed force balance for the saturated azimuthal velocity and vertical magnetic field demonstrates that, even when diffusive effects are important, the bulk flow saturates via the combined processes of reducing the background shear and rearranging and strengthening the background vertical magnetic field. We directly simulate the Ginzburg–Landau amplitude evolution for our system, and demonstrate the pattern formation our model predicts on long scales of length- and timescales. We compare the weakly nonlinear theory results to a direct numerical simulation of the MRI in a thin-gap Taylor Couette flow.« less

A Quasi-Elastic Neutron Scattering Study of the Dynamics of Electrically Constrained Water.

PubMed

Fuchs, Elmar C; Bitschnau, Brigitte; Wexler, Adam D; Woisetschläger, Jakob; Freund, Friedemann T

2015-12-31

We have measured the quasi-elastic neutron scattering (QENS) of an electrohydrodynamic liquid bridge formed between two beakers of pure water when a high voltage is applied, a setup allowing to investigate water under high-voltage without high currents. From this experiment two proton populations were distinguished: one consisting of protons strongly bound to oxygen atoms (immobile population, elastic component) and a second one of quasi-free protons (mobile population, inelastic component) both detected by QENS. The diffusion coefficient of the quasi-free protons was found to be D = (26 ± 10) × 10(-5) cm(2) s(-1) with a jump length lav ∼ 3 Å and an average residence time of τ0 = 0.55 ± 0.08 ps. The associated proton mobility in the proton channel of the bridge is ∼9.34 × 10(-7) m(2) V(-1) s(-1), twice as fast as diffusion-based proton mobility in bulk water. It also matches the so-called electrohydrodynamic or "apparent" charge mobility, an experimental quantity which so far has lacked molecular interpretation. These results further corroborate the proton channel model for liquid water under high voltage and give new insights into the molecular mechanisms behind electrohydrodynamic charge transport phenomena and delocalization of protons in liquid water.

Interpretation of scanning electron microscope measurements of minority carrier diffusion lengths in semiconductors

NASA Technical Reports Server (NTRS)

Flat, A.; Milnes, A. G.

1978-01-01

In scanning electron microscope (SEM) injection measurements of minority carrier diffusion lengths some uncertainties of interpretation exist when the response current is nonlinear with distance. This is significant in epitaxial layers where the layer thickness is not large in relation to the diffusion length, and where there are large surface recombination velocities on the incident and contact surfaces. An image method of analysis is presented for such specimens. A method of using the results to correct the observed response in a simple convenient way is presented. The technique is illustrated with reference to measurements in epitaxial layers of GaAs. Average beam penetration depth may also be estimated from the curve shape.

Investigation of Thermal Interface Materials Using Phase-Sensitive Transient Thermoreflectance Technique: Preprint

DOE Office of Scientific and Technical Information (OSTI.GOV)

Feng, X.; King, C.; DeVoto, D.

2014-08-01

With increasing power density in electronics packages/modules, thermal resistances at multiple interfaces are a bottleneck to efficient heat removal from the package. In this work, the performance of thermal interface materials such as grease, thermoplastic adhesives and diffusion-bonded interfaces are characterized using the phase-sensitive transient thermoreflectance technique. A multi-layer heat conduction model was constructed and theoretical solutions were derived to obtain the relation between phase lag and the thermal/physical properties. This technique enables simultaneous extraction of the contact resistance and bulk thermal conductivity of the TIMs. With the measurements, the bulk thermal conductivity of Dow TC-5022 thermal grease (70 tomore » 75 um bondline thickness) was 3 to 5 W/(m-K) and the contact resistance was 5 to 10 mm2-K/W. For the Btech thermoplastic material (45 to 80 μm bondline thickness), the bulk thermal conductivity was 20 to 50 W/(m-K) and the contact resistance was 2 to 5 mm2-K/W. Measurements were also conducted to quantify the thermal performance of diffusion-bonded interface for power electronics applications. Results with the diffusion-bonded sample showed that the interfacial thermal resistance is more than one order of magnitude lower than those of traditional TIMs, suggesting potential pathways to efficient thermal management.« less

Profiling of Current Transients in Capacitor Type Diamond Sensors

PubMed Central

Gaubas, Eugenijus; Ceponis, Tomas; Meskauskaite, Dovile; Kazuchits, Nikolai

2015-01-01

The operational characteristics of capacitor-type detectors based on HPHT and CVD diamond have been investigated using perpendicular and parallel injection of carrier domain regimes. Simulations of the drift-diffusion current transients have been implemented by using dynamic models based on Shockley-Ramo’s theorem, under injection of localized surface domains and of bulk charge carriers. The bipolar drift-diffusion regimes have been analyzed for the photo-induced bulk domain (packet) of excess carriers. The surface charge formation and polarization effects dependent on detector biasing voltage have been revealed. The screening effects ascribed to surface charge and to dynamics of extraction of the injected bulk excess carrier domain have been separated and explained. The parameters of drift mobility of the electrons μe = 4000 cm2/Vs and holes μh = 3800 cm2/Vs have been evaluated for CVD diamond using the perpendicular profiling of currents. The coefficient of carrier ambipolar diffusion Da = 97 cm2/s and the carrier recombination lifetime τR,CVD ≌ 110 ns in CVD diamond were extracted by combining analysis of the transients of the sensor current and the microwave probed photoconductivity. The carrier trapping with inherent lifetime τR,HPHT ≌ 2 ns prevails in HPHT diamond. PMID:26061200

Optical and Magnetic Resonance Studies of Na-Diffused ZnO Bulk Single Crystals

NASA Astrophysics Data System (ADS)

Glaser, E. R.; Garces, N. Y.; Parmar, N. S.; Lynn, K. G.

2013-03-01

Photoluminescence (PL) and optically-detected magnetic resonance (ODMR) at 24 GHz were performed on bulk ZnO crystals after diffusion of Na impurities that were explored as an alternate doping source for p-type conductivity. PL at 2K revealed strong bandedge excitonic recombination at 3.361 eV and a broad ``orange'' PL band at 2.17 eV with FWHM of ~0.5 eV. This ``orange'' emission is very similar to that reported previously[1] from thermoluminescence measurements of intentionally Na-doped bulk ZnO and, thus, strongly suggests the incorporation and activation of the Na-diffused impurities. ODMR performed on this ``orange'' PL revealed two signals. The first was a sharp feature with g-value of ~1.96 and is a well-known ``fingerprint'' of shallow donors in ZnO. The second signal consisted of a pair of lines with an intensity ratio of ~3:1 and with g-tensors (g∥,g⊥ ~2.008-2.029) very similar to ESR signals attributed previously[2] to holes bound to Na impurities located at the axial and non-axial Zn host lattice sites in Na-doped ZnO. Thus, the ``orange'' PL can be tentatively assigned to radiative recombination between residual shallow donors and deep Na-related hole traps.

Plasma Jet Interactions with Liquids in Partial Fulfillment of an NRL Karles Fellowship

DTIC Science & Technology

2015-11-30

water (DI H2O) as the reference solution, two concentrations of NaCl mixtures (0.6 Molar, and 1.0 Molar saturated NaCl), and three electroless solutions...by diffusion) to the bulk surface in net excess; that oxygen ions/radicals are being consumed from the bulk by an electrolysis path way; or that the

Numerical simulation of ozone concentration profile and flow characteristics in paddy bulks.

PubMed

Pandiselvam, Ravi; Chandrasekar, Veerapandian; Thirupathi, Venkatachalam

2017-08-01

Ozone has shown the potential to control stored product insect pests. The high reactivity of ozone leads to special problems when it passes though an organic medium such as stored grains. Thus, there is a need for a simulation study to understand the concentration profile and flow characteristics of ozone in stored paddy bulks as a function of time. Simulation of ozone concentration through the paddy grain bulks was explained by applying the principle of the law of conservation along with a continuity equation. A higher ozone concentration value was observed at regions near the ozone diffuser whereas a lower concentration value was observed at regions away from the ozone diffuser. The relative error between the experimental and predicted ozone concentration values for the entire bin geometry was less than 42.8%. The simulation model described a non-linear change of ozone concentration in stored paddy bulks. Results of this study provide a valuable source for estimating the parameters needed for effectively designing a storage bin for fumigation of paddy grains in a commercial scale continuous-flow ozone fumigation system. © 2017 Society of Chemical Industry. © 2017 Society of Chemical Industry.

Plasma kinetic effects on atomistic mix in one dimension and at structured interfaces (I)

NASA Astrophysics Data System (ADS)

Yin, L.; Albright, B. J.; Vold, E. L.; Taitano, W.; Chacon, L.; Simakov, A.

2017-10-01

Kinetic effects on interfacial mix are examined using VPIC simulations. In 1D, comparisons are made to the results of analytic theory in the small Knudsen number limit. While the bulk mixing properties of interfaces are in general agreement, differences arise near the low-concentration fronts during the early evolution of a sharp interface when the species' perpendicular scattering rate dominates over the slowing down rate. In kinetic simulations, the diffusion velocities can be larger or comparable to the ion thermal speeds, and the Knudsen number can be large. Super-diffusive growth in mix widths (Δx ta where a >=1/2) is seen before transition to the slow diffusive process predicted from theory (a =1/2). Mixing at interfaces leads to persistent, bulk, hydrodynamic features in the center of mass flow profiles as a result of diffusion and momentum conservation. These conclusions are drawn from VPIC results together with simulations from the RAGE hydrodynamics code with an implementation of diffusion and viscosity from theory and an implicit Vlasov-Fokker-Planck code iFP. In perturbed 2D and 3D interfaces, it is found that 1D ambipolarity is still valid and that initial perturbations flatten out on a-few-ps time scale, implying that finite diffusivity and viscosity can slow instability growth in ICF and HED settings. Work supported by the LANL ASC and Science programs.

Embedding of electrodes within a microchannel interfacing a permselective medium for sensing and active control of the concentration-polarization layer

NASA Astrophysics Data System (ADS)

Yossifon, Gilad; Park, Sinwook

2016-11-01

Previously, it has been shown that for a prescribed system, the diffusion length may be affected by any number of mechanisms including natural and forced convection, electroosmotic flow of the second kind and electro-convective instability. In all of the above mentioned cases the length of the diffusion layer is indirectly prescribed by the complicated competition between several mechanisms which are primarily dictated by the various system parameters and applied voltage. In contrast, we suggest that by embedding electrodes/heaters within a microchannel interfacing a permselective medium, the diffusion layer length may be controlled regardless of the dominating overlimiting current mechanism and system parameters. As well as demonstrating that the simple presence of electrodes can enhance mixing via induced-charge electrokinetic effects, we also offer a means of externally activating embedded electrodes and heaters to maintain external, dynamic control of the diffusion length. Such control is particularly important in applications requiring intense ion transport, such as electrodialysis. At the same time, we will also investigate means of suppressing these mechanisms which is of fundamental importance for sensing applications.

Near-field cathodoluminescence studies on n-doped gallium nitride films

NASA Astrophysics Data System (ADS)

Nogales, E.; Joachimsthaler, I.; Heiderhoff, R.; Piqueras, J.; Balk, L. J.

2002-07-01

Near-field cathodoluminescence (NFCL) has been used to characterize hydride vapor phase epitaxy grown n-GaN films. This technique can obtain high resolution luminescence images and perform local measurements of the diffusion length for minority carriers in different parts of the sample. NFCL contrast observed in round growth hillocks at the sample surface, with a diameter of less than 10 mum, is compared with that observed by conventional cathodoluminescence in scanning electron microscope (CLSEM) techniques. In particular NFCL images reveal features not detected by CLSEM which is explained by the fact that under near field conditions the signal arises from a depth of only several tens of nanometers and is then directly related to the surface hillocks. Diffusion lengths of about 0.4 and 4 mum have been found for the holes in different regions of the samples at room temperature. The order of magnitude of these minority carriers diffusion lengths is in good agreement with previous measurements performed at different GaN samples with other techniques. The NFCL contrast and the differences in the measured diffusion lengths are discussed and explained by variations in local trap concentrations.

Increase in the diffusion length of minority carriers in Al{sub x}Ga{sub 1–x}N alloys ({sub x} = 0–0.1) fabricated by ammonia molecular beam epitaxy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Malin, T. V., E-mail: mal-tv@mail.ru; Gilinsky, A. M.; Mansurov, V. G.

2015-10-15

The room-temperature diffusion length of minority carriers in n-Al{sub 0.1}Ga{sub 0.9}N layers grown by ammonia molecular beam epitaxy on sapphire (0001) substrates used in structures for ultraviolet photodetectors is studied. Measurements were performed using the spectral dependence of the photocurrent recorded in a built-in p–n junction for thin samples and using the induced electron-current procedure for films up to 2 µm thick. The results show that the hole diffusion length in n-AlGaN films is 120–150 nm, which is larger than in GaN films grown under similar growth conditions by a factor of 3–4. This result can be associated with themore » larger lateral sizes characteristic of hexagonal columns in AlGaN layers grown by molecular beam epitaxy. No increase in the hole diffusion length is observed for thicker films.« less

Electrokinetics of diffuse soft interfaces. 1. Limit of low Donnan potentials.

PubMed

Duval, Jérôme F L; van Leeuwen, Herman P

2004-11-09

The current theoretical approaches to electrokinetics of gels or polyelectrolyte layers are based on the assumption that the position of the very interface between the aqueous medium and the gel phase is well defined. Within this assumption, spatial profiles for the volume fraction of polymer segments (phi), the density of fixed charges in the porous layer (rho fix), and the coefficient modeling the friction to hydrodynamic flow (k) follow a step-function. In reality, the "fuzzy" nature of the charged soft layer is intrinsically incompatible with the concept of a sharp interface and therefore necessarily calls for more detailed spatial representations for phi, rho fix, and k. In this paper, the notion of diffuse interface is introduced. For the sake of illustration, linear spatial distributions for phi and rho fix are considered in the interfacial zone between the bulk of the porous charged layer and the bulk electrolyte solution. The corresponding distribution for k is inferred from the Brinkman equation, which for low phi reduces to Stokes' equation. Linear electrostatics, hydrodynamics, and electroosmosis issues are analytically solved within the context of streaming current and streaming potential of charged surface layers in a thin-layer cell. The hydrodynamic analysis clearly demonstrates the physical incorrectness of the concept of a discrete slip plane for diffuse interfaces. For moderate to low electrolyte concentrations and nanoscale spatial transition of phi from zero (bulk electrolyte) to phi o (bulk gel), the electrokinetic properties of the soft layer as predicted by the theory considerably deviate from those calculated on the basis of the discontinuous approximation by Ohshima.

Bulk properties and velocity distributions of water group ions at Comet Halley - Giotto measurements

NASA Astrophysics Data System (ADS)

Coates, A. J.; Wilken, B.; Johnstone, A. D.; Jockers, K.; Glassmeier, K.-H.; Huddleston, D. E.

1990-07-01

In the region upstream of Comet Halley, pickup heavy ions of cometary origin were directly observed by the implanted ion spectrometer on Giotto. Diffusion of this population in pitch angle and in energy, during the approach to the comet and on the outbound leg is discussed. The two data sets are compared and qualitative ideas on scattering timescales are inferred. In addition the bulk parameters of these distributions have been computed and a comparison of the observed speed in the solar wind frame and the observed density with expectations is presented. Pitch angle scattering occurs more slowly than expected with filled shells appearing at 2,500,000 km, and significant energy diffusion does not occur until the bow shock region. Also the shell distributions downstream of the shock flow at the bispherical bulk speed (related to the Alfven speed) along the magnetic field with respect to the solar wind in accordance with conservation of energy between the pickup ions and the wave turbulence.

Metal thin film growth on multimetallic surfaces: From quaternary metallic glass to binary crystal

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jing, Dapeng

2010-01-01

The work presented in this thesis mainly focuses on the nucleation and growth of metal thin films on multimetallic surfaces. First, we have investigated the Ag film growth on a bulk metallic glass surface. Next, we have examined the coarsening and decay of bilayer Ag islands on NiAl(110) surface. Third, we have investigated the Ag film growth on NiAl(110) surface using low-energy electron diffraction (LEED). At last, we have reported our investigation on the epitaxial growth of Ni on NiAl(110) surface. Some general conclusions can be drawn as follows. First, Ag, a bulk-crystalline material, initially forms a disordered wetting layermore » up to 4-5 monolayers on Zr-Ni-Cu-Al metallic glass. Above this coverage, crystalline 3D clusters grow, in parallel with the flatter regions. The cluster density increases with decreasing temperature, indicating that the conditions of island nucleation are far-from-equilibrium. Within a simple model where clusters nucleate whenever two mobile Ag adatoms meet, the temperature-dependence of cluster density yields a (reasonable) upper limit for the value of the Ag diffusion barrier on top of the Ag wetting layer of 0.32 eV. Overall, this prototypical study suggests that it is possible to grow films of a bulk-crystalline metal that adopt the amorphous character of a glassy metal substrate, if film thickness is sufficiently low. Next, the first study of coarsening and decay of bilayer islands has been presented. The system was Ag on NiAl(110) in the temperature range from 185 K to 250 K. The coarsening behavior, has some similarities to that seen in the Ag(110) homoepitaxial system studied by Morgenstern and co-workers. At 185 K and 205 K, coarsening of Ag islands follows a Smoluchowski ripening pathway. At 205 K and 250 K, the terrace diffusion limited Ostwald ripening dominants. The experimental observed temperature for the transition from SR to OR is 205 K. The SR exhibits anisotropic island diffusion and the OR exhibits 1D decay of island length while keeping the corresponding island width constant. Third, LEED indicates that, up to about 6 BL (12 ML), the Ag film adopts the (110) structure on lattice matched NiAl(110) surface, supporting the previous assignment based upon island heights measured in STM. Starting at 4.5 to 6 BL, (111) diffraction pattern is detected. This is also in agreement with previous STM study. Careful examinations of the LEED patterns reveal the slight difference in lattice constants between bulk Ag and bulk NiAl. At last, we performed STM studies of Ni deposition on NiAl(110) in the temperature range from 200 K to 400 K. Ni forms 'dense' Ni(100)-like islands on NiAl(110) with a zig-zag shaped stripe feature which is probably due to strain relief. DFT analysis provides insights into the island growth shapes, which are rationalized by the thermodynamics and kinetics of the film growth process. For thick Ni films (coverage exceeding 6 ML), a Ni(111)-like structure developed. Traditional MF theory is applied to analyze island density at 200 K. Deviation from homogeneous nucleation behavior for island size distribution and island density reveals the presence of heterogeneous nucleation mediated by the Ni antisite point defects on NiAl(110) surface.« less

Diffusional Transport of Organic Solutes in Subsurface Clay Lenses and Layers

NASA Astrophysics Data System (ADS)

Demond, A. H.; Ayral, D.; Goltz, M. N.

2009-12-01

The storage of organic solvents in clay lenses and layers in the subsurface creates long-term contaminant sources. Because of the low hydraulic conductivities of clay, it is thought that organic movement into clay lenses occurs through the process of diffusion. The ratio of the effective diffusion coefficient in the porous medium and the diffusion coefficient in bulk water is usually given by the tortuosity factor which accounts for the reduced area and the increased path length in the porous medium. However, there is field evidence which suggests that the concentrations in these lenses exceed that which can be accounted for by simple diffusion. There are reports, for example, of tortuosity factors greater than 1.0, which theoretically is not possible. Clays such as montmorillonite or bentonite shrink and swell depending on water content, and similar behavior can occur in the presence of organic solvents. In fact, research has shown that the basal spacing of bentonite can decrease by 50% when permeated with heptane. Such contraction of the clay structure can lead to the formation of cracks and macropores, with a concomitant alteration of the diffusional pathways that solutes follow. Models formulated for diffusional transport in soil are available to calculate the tortuosity factor as a function of water content. In addition, models are available to simulate phenomena in which the diffusion coefficient is concentration dependent. However, calculations of diffusional transport using such models show that they may not adequately reflect the impact of the alteration of the clay structure. However, modeling the transport of organic solutes in clay as a dual-domain system with some minimal advective transport in macropores can yield tortuosity factors greater than 1.0. Thus, it appears the cracking of clay in contact with organic solvents and a resultant advective component to transport of the solute may be an explanation of field observations.

Understanding molecular structure dependence of exciton diffusion in conjugated small molecules

NASA Astrophysics Data System (ADS)

Li, Zi; Zhang, Xu; Woellner, Cristiano F.; Lu, Gang

2014-04-01

First-principles simulations are carried out to understand molecular structure dependence of exciton diffusion in a series of small conjugated molecules arranged in a disordered, crystalline, and blend structure. Exciton diffusion length (LD), lifetime, and diffusivity in four diketopyrrolopyrrole derivatives are calculated and the results compare very well with experimental values. The correlation between exciton diffusion and molecular structure is examined in detail. In the disordered molecule structure, a longer backbone length leads to a shorter exciton lifetime and a higher exciton diffusivity, but it does not change LD substantially. Removal of the end alkyl chains or the extra branch on the side alkyl chains reduces LD. In the crystalline structure, exciton diffusion exhibits a strong anisotropy whose origin can be elucidated from the intermolecular transition density interaction point of view. In the blend structure, LD increases with the crystalline ratios, which are estimated and consistent with the experimental results.

Strongly extended diffusion length for the nonequilibrium magnons in Y 3 F e 5 O 12 by photoexcitation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, S. H.; Li, G.; Guo, E. J.

Y 3Fe 5O 12 (YIG) is known for its long magnon diffusion length. Although it has the known lowest damping rate, an even longer diffusion distance is still highly desired since it may lead to a much more efficient information transmission and processing. While most of previous works focused on the generation and detection of magnons in YIG, here we demonstrate how to depress the damping rate during the diffusion of magnon. By selectively exciting the spin state transition of the Fe ions in YIG, we successfully increase magnon diffusion length by one order of magnitude, i.e., from the previousmore » reported ~10 μm up to ~156 μm (for the sample prepared by liquid phase epitaxy) and ~180 μm (for the sample prepared by pulsed laser deposition) at room temperature. The diffusion length, determined by nonlocal geometry, is ~30 μm for the magnons induced by visible light and above 150 μm for the laser of 980 nm. In addition to thermal gradient, light excitation affects the electron configuration of the Fe 3+ ion in YIG. Long-wavelength laser is more effective since it causes a transition of the Fe 3+ ions in FeO 6 octahedron from a high spin to a low spin state and thus causes a magnon softening which favors a long-distance diffusion. Furthermore, the present work paves the way toward an efficient tuning of magnon transport which is crucially important for magnon spintronics.« less

Strongly extended diffusion length for the nonequilibrium magnons in Y 3 F e 5 O 12 by photoexcitation

DOE PAGES

Wang, S. H.; Li, G.; Guo, E. J.; ...

2018-05-09

Y 3Fe 5O 12 (YIG) is known for its long magnon diffusion length. Although it has the known lowest damping rate, an even longer diffusion distance is still highly desired since it may lead to a much more efficient information transmission and processing. While most of previous works focused on the generation and detection of magnons in YIG, here we demonstrate how to depress the damping rate during the diffusion of magnon. By selectively exciting the spin state transition of the Fe ions in YIG, we successfully increase magnon diffusion length by one order of magnitude, i.e., from the previousmore » reported ~10 μm up to ~156 μm (for the sample prepared by liquid phase epitaxy) and ~180 μm (for the sample prepared by pulsed laser deposition) at room temperature. The diffusion length, determined by nonlocal geometry, is ~30 μm for the magnons induced by visible light and above 150 μm for the laser of 980 nm. In addition to thermal gradient, light excitation affects the electron configuration of the Fe 3+ ion in YIG. Long-wavelength laser is more effective since it causes a transition of the Fe 3+ ions in FeO 6 octahedron from a high spin to a low spin state and thus causes a magnon softening which favors a long-distance diffusion. Furthermore, the present work paves the way toward an efficient tuning of magnon transport which is crucially important for magnon spintronics.« less

Strongly extended diffusion length for the nonequilibrium magnons in Y3F e5O12 by photoexcitation

NASA Astrophysics Data System (ADS)

Wang, S. H.; Li, G.; Guo, E. J.; Zhao, Y.; Wang, J. Y.; Zou, L. K.; Yan, H.; Cai, J. W.; Zhang, Z. T.; Wang, M.; Tian, Y. Y.; Zheng, X. L.; Sun, J. R.; Jin, K. X.

2018-05-01

Y3F e5O12 (YIG) is known for its long magnon diffusion length. Although it has the known lowest damping rate, an even longer diffusion distance is still highly desired since it may lead to a much more efficient information transmission and processing. While most of previous works focused on the generation and detection of magnons in YIG, here we demonstrate how to depress the damping rate during the diffusion of magnon. By selectively exciting the spin state transition of the Fe ions in YIG, we successfully increase magnon diffusion length by one order of magnitude, i.e., from the previous reported ˜10 μm up to ˜156 μm (for the sample prepared by liquid phase epitaxy) and ˜180 μm (for the sample prepared by pulsed laser deposition) at room temperature. The diffusion length, determined by nonlocal geometry, is ˜30 μm for the magnons induced by visible light and above 150 μm for the laser of 980 nm. In addition to thermal gradient, light excitation affects the electron configuration of the F e3 + ion in YIG. Long-wavelength laser is more effective since it causes a transition of the F e3 + ions in Fe O6 octahedron from a high spin to a low spin state and thus causes a magnon softening which favors a long-distance diffusion. The present work paves the way toward an efficient tuning of magnon transport which is crucially important for magnon spintronics.

Increased rate of solvent diffusion in a prototypical supramolecular gel measured on the picosecond timescale.

PubMed

Seydel, Tilo; Edkins, Robert M; Jones, Christopher D; Foster, Jonathan A; Bewley, Robert; Aguilar, Juan A; Edkins, Katharina

2018-06-14

Solvent diffusion in a prototypical supramolecular gel probed by quasi-elastic neutron scattering on the picosecond timescale is faster than that in the respective bulk solvent. This phenomenon is hypothesized to be due to disruption of the hydrogen bonding of the solvent by the large hydrophobic surface of the gel network.

A numerical analysis of the performance of unpumped SBE 41 sensors at low flushing rates

NASA Astrophysics Data System (ADS)

Alvarez, A.

2018-05-01

The thermal and hydrodynamic response of a Sea-Bird unpumped CTD SBE 41, is numerically modeled to assess the biases occurring at the slow flushing rates typical of glider operations. Based on symmetry considerations, the sensor response is approximated by coupling the incompressible Navier-Stokes and the thermal advection-diffusion equations in two dimensions. Numerical results illustrate three regimes in the thermal response of the SBE 41 sensor, when crossing water layers with different thermal signatures. A linear decay in time of the bulk temperature of the conductivity cell is initially found. This is induced by the transit of the inflow through the conductivity cell in the form of a relatively narrow jet. Water masses with new thermal signatures do not immediately fill the sensor chambers, where the cross-section widens. Thermal equilibrium of these water masses is then achieved, in a second regime, via a cross-flow thermal diffusion between the boundary of the jet and the walls. Consequently, the evolution of the bulk temperature scales with the square root of time. In a third regime, the evolution of the bulk temperature depends on the thermal gradient between the fluid and the coating material. This results on an exponential decay of the bulk temperature with time. A comprehensive analytical model of the time evolution of the bulk temperature inside a cell is proposed based on these results.

Measurement of effective bulk and contact resistance of gas diffusion layer under inhomogeneous compression - Part II: Thermal conductivity

NASA Astrophysics Data System (ADS)

Roy Chowdhury, Prabudhya; Vikram, Ajit; Phillips, Ryan K.; Hoorfar, Mina

2016-07-01

The gas diffusion layer (GDL) is a thin porous layer sandwiched between a bipolar plate (BPP) and a catalyst coated membrane in a fuel cell. Besides providing passage for water and gas transport from and to the catalyst layer, it is responsible for electron and heat transfer from and to the BPP. In this paper, a method has been developed to measure the GDL bulk thermal conductivity and the contact resistance at the GDL/BPP interface under inhomogeneous compression occurring in an actual fuel cell assembly. Toray carbon paper GDL TGP-H-060 was tested under a range of compression pressure of 0.34 to 1.71 MPa. The results showed that the thermal contact resistance decreases non-linearly (from 3.8 × 10-4 to 1.17 × 10-4 Km2 W-1) with increasing pressure due to increase in microscopic contact area between the GDL and BPP; while the effective bulk thermal conductivity increases (from 0.56 to 1.42 Wm-1 K-1) with increasing the compression pressure. The thermal contact resistance was found to be greater (by a factor of 1.6-2.8) than the effective bulk thermal resistance for all compression pressure ranges applied here. This measurement technique can be used to identify optimum GDL based on minimum bulk and contact resistances measured under inhomogeneous compression.

Processes for producing low cost, high efficiency silicon solar cells

DOEpatents

Rohatgi, Ajeet; Doshi, Parag; Tate, John Keith; Mejia, Jose; Chen, Zhizhang

1998-06-16

Processes which utilize rapid thermal processing (RTP) are provided for inexpensively producing high efficiency silicon solar cells. The RTP processes preserve minority carrier bulk lifetime .tau. and permit selective adjustment of the depth of the diffused regions, including emitter and back surface field (bsf), within the silicon substrate. In a first RTP process, an RTP step is utilized to simultaneously diffuse phosphorus and aluminum into the front and back surfaces, respectively, of a silicon substrate. Moreover, an in situ controlled cooling procedure preserves the carrier bulk lifetime .tau. and permits selective adjustment of the depth of the diffused regions. In a second RTP process, both simultaneous diffusion of the phosphorus and aluminum as well as annealing of the front and back contacts are accomplished during the RTP step. In a third RTP process, the RTP step accomplishes simultaneous diffusion of the phosphorus and aluminum, annealing of the contacts, and annealing of a double-layer antireflection/passivation coating SiN/SiO.sub.x. In a fourth RTP process, the process of applying front and back contacts is broken up into two separate respective steps, which enhances the efficiency of the cells, at a slight time expense. In a fifth RTP process, a second RTP step is utilized to fire and adhere the screen printed or evaporated contacts to the structure.

Is the wall of a cellulose fiber saturated with liquid whether or not permeable with CO2 dissolved molecules? Application to bubble nucleation in champagne wines.

PubMed

Liger-Belair, Gérard; Topgaard, Daniel; Voisin, Cédric; Jeandet, Philippe

2004-05-11

In this paper, the transversal diffusion coefficient D perpendicular of CO2 dissolved molecules through the wall of a hydrated cellulose fiber was approached, from the liquid bulk diffusion coefficient of CO2 dissolved molecules modified by an obstruction factor. The porous network between the cellulose microfibrils of the fiber wall was assumed being saturated with liquid. We retrieved information from previous NMR experiments on the self-diffusion of water in cellulose fibers to reach an order of magnitude for the transversal diffusion coefficient of CO2 molecules through the fiber wall. A value of about D perpendicular approximately 0.2D0 was proposed, D0 being the diffusion coefficient of CO2 molecules in the liquid bulk. Because most of bubble nucleation sites in a glass poured with carbonated beverage are cellulose fibers cast off from paper or cloth which floated from the surrounding air, or remaining from the wiping process, this result directly applies to the kinetics of carbon dioxide bubble formation from champagne and sparkling wines. If the cellulose fiber wall was impermeable with regard to CO2 dissolved molecules, it was suggested that the kinetics of bubbling would be about three times less than it is.

High-power diffusing-tip fibers for interstitial photocoagulation

NASA Astrophysics Data System (ADS)

Sinofsky, Edward L.; Farr, Norman; Baxter, Lincoln; Weiler, William

1997-05-01

A line of optical fiber based diffusing tips has been designed, developed, and tested that are capable of distributing tens of watts of cw laser power over lengths ranging from two millimeters to over 10 cm. The result is a flexible non-stick diffuser capable of coagulating large volumes of tissue in reasonably short exposures of 3 - 5 minutes. Sub-millimeter diameter devices have a distinct effect on reducing the force needed to insert the applicator interstitially into tissue. Utilizing our design approach, we have produced diffusers based on 200 micrometer core fiber that has delivered over 35 watts of Nd:YAG energy over diffusion lengths as short as 4 mm. These applicators are being tested for applications in oncology, cardiology, electrophysiology, urology and gynecology.

Ionic screening and dissociation are crucial for understanding chemical self-propulsion in polar solvents.

PubMed

Brown, Aidan T; Poon, Wilson C K; Holm, Christian; de Graaf, Joost

2017-02-08

Polar solvents like water support the bulk dissociation of themselves and their solutes into ions, and the re-association of these ions into neutral molecules in a dynamic equilibrium, e.g., H 2 O 2 ⇌ H + + HO 2 - . Using continuum theory, we study the influence of these association-dissociation reactions on the self-propulsion of colloids driven by surface chemical reactions (chemical swimmers). We find that association-dissociation reactions should have a strong influence on swimmers' behaviour, and therefore should be included in future modelling. In particular, such bulk reactions should permit charged swimmers to propel electrophoretically even if all species involved in the surface reactions are neutral. The bulk reactions also significantly modify the predicted speed of chemical swimmers propelled by ionic currents, by up to an order of magnitude. For swimmers whose surface reactions produce both anions and cations (ionic self-diffusiophoresis), the bulk reactions produce an additional reactive screening length, analogous to the Debye length in electrostatics. This in turn leads to an inverse relationship between swimmer radius and swimming speed, which could provide an alternative explanation for recent experimental observations on Pt-polystyrene Janus swimmers [S. Ebbens et al., Phys. Rev. E: Stat., Nonlinear, Soft Matter Phys., 2012, 85, 020401]. We also use our continuum theory to investigate the effect of the Debye screening length itself, going beyond the infinitely-thin-screening-length approximation used by previous analytical theories. We identify significant departures from this limiting behaviour for micron-sized swimmers under typical experimental conditions and find that the approximation fails entirely for nanoscale swimmers.

Dynamics of a Room Temperature Ionic Liquid in Supported Ionic Liquid Membranes vs the Bulk Liquid: 2D IR and Polarized IR Pump-Probe Experiments.

PubMed

Shin, Jae Yoon; Yamada, Steven A; Fayer, Michael D

2017-01-11

Supported ionic liquid membranes (SILMs) are membranes that have ionic liquids impregnated in their pores. SILMs have been proposed for advanced carbon capture materials. Two-dimensional infrared (2D IR) and polarization selective IR pump-probe (PSPP) techniques were used to investigate the dynamics of reorientation and spectral diffusion of the linear triatomic anion, SeCN - , in poly(ether sulfone) (PES) membranes and room-temperature ionic liquid (RTIL), 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide (EmimNTf 2 ). The dynamics in the bulk EmimNTf 2 were compared to its dynamics in the SILM samples. Two PES membranes, PES200 and PES30, have pores with average sizes, ∼300 nm and ∼100 nm, respectively. Despite the relatively large pore sizes, the measurements reveal that the reorientation of SeCN - and the RTIL structural fluctuations are substantially slower in the SILMs than in the bulk liquid. The complete orientational randomization, slows from 136 ps in the bulk to 513 ps in the PES30. 2D IR measurements yield three time scales for structural spectral diffusion (SSD), that is, the time evolution of the liquid structure. The slowest decay constant increases from 140 ps in the bulk to 504 ps in the PES200 and increases further to 1660 ps in the PES30. The results suggest that changes at the interface propagate out and influence the RTIL structural dynamics even more than a hundred nanometers from the polymer surface. The differences between the IL dynamics in the bulk and in the membranes suggest that studies of bulk RTIL properties may be poor guides to their use in SILMs in carbon capture applications.

Is the surface oxygen exchange rate linked to bulk ion diffusivity in mixed conducting Ruddlesden–Popper phases?

DOE PAGES

Tomkiewicz, Alex C.; Tamimi, Mazin A.; Huq, Ashfia; ...

2015-03-02

There is a possible link between oxygen surface exchange rate and bulk oxygen anion diffusivity in mixed ionic and electronic conducting oxides; it is a topic of great interest and debate. While a large body of experimental evidence and theoretical analyses support a link, observed differences between bulk and surface composition of these materials are hard to reconcile with this observation. This is further compounded by potential problems with simultaneous measurement of both parameters. Here we utilize separate techniques, in situ neutron diffraction and pulsed isotopic surface exchange, to examine bulk ion mobility and surface oxygen exchange rates of threemore » Ruddlesden-Popper phases, general form A n-1A 2'BnO 3n+1, A n-1A 2'BnX 3n+1; LaSrCo 0.5Fe 0.5O 4-δ (n = 1), La 0.3Sr 2.7CoFeO 7-δ (n = 2) and LaSr 3Co 1.5Fe 1.5O 10-δ (n = 3). These measurements are complemented by surface composition determination via high sensitivity-low energy ion scattering. We observe a correlation between bulk ion mobility and surface exchange rate between materials. The surface exchange rates vary by more than one order of magnitude with high anion mobility in the bulk of an oxygen vacancy-rich n = 2 Ruddlesden-Popper material correlating with rapid oxygen exchange. Furthermore this is in contrast with the similar surface exchange rates which we may expect due to similar surface compositions across all three samples. This paper conclude that experimental limitations lead to inherent convolution of surface and bulk rates, and that surface exchange steps are not likely to be rate limiting in oxygen incorporation.« less

Diffusion and scaling during early embryonic pattern formation.

PubMed

Gregor, Thomas; Bialek, William; de Ruyter van Steveninck, Rob R; Tank, David W; Wieschaus, Eric F

2005-12-20

Development of spatial patterns in multicellular organisms depends on gradients in the concentration of signaling molecules that control gene expression. In the Drosophila embryo, Bicoid (Bcd) morphogen controls cell fate along 70% of the anteroposterior axis but is translated from mRNA localized at the anterior pole. Gradients of Bcd and other morphogens are thought to arise through diffusion, but this basic assumption has never been rigorously tested in living embryos. Furthermore, because diffusion sets a relationship between length and time scales, it is hard to see how patterns of gene expression established by diffusion would scale proportionately as egg size changes during evolution. Here, we show that the motion of inert molecules through the embryo is well described by the diffusion equation on the relevant length and time scales, and that effective diffusion constants are essentially the same in closely related dipteran species with embryos of very different size. Nonetheless, patterns of gene expression in these different species scale with egg length. We show that this scaling can be traced back to scaling of the Bcd gradient itself. Our results, together with constraints imposed by the time scales of development, suggest that the mechanism for scaling is a species-specific adaptation of the Bcd lifetime.

Exciton diffusion in WSe2 monolayers embedded in a van der Waals heterostructure

NASA Astrophysics Data System (ADS)

Cadiz, F.; Robert, C.; Courtade, E.; Manca, M.; Martinelli, L.; Taniguchi, T.; Watanabe, K.; Amand, T.; Rowe, A. C. H.; Paget, D.; Urbaszek, B.; Marie, X.

2018-04-01

We have combined spatially resolved steady-state micro-photoluminescence with time-resolved photoluminescence to investigate the exciton diffusion in a WSe2 monolayer encapsulated with hexagonal boron nitride. At 300 K, we extract an exciton diffusion length of LX = 0.36 ± 0.02 μm and an exciton diffusion coefficient of DX = 14.5 ± 2 cm2/s. This represents a nearly 10-fold increase in the effective mobility of excitons with respect to several previously reported values on nonencapsulated samples. At cryogenic temperatures, the high optical quality of these samples has allowed us to discriminate the diffusion of the different exciton species: bright and dark neutral excitons, as well as charged excitons. The longer lifetime of dark neutral excitons yields a larger diffusion length of LXD=1.5 ±0.02 μ m.

Exciton diffusion in disordered small molecules for organic photovoltaics: insights from first-principles simulations.

PubMed

Li, Z; Zhang, X; Lu, G

2014-05-07

Exciton diffusion in small molecules 3,6-bis(5-(benzofuran-2-yl)thiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-1,4-dione [DPP(TBFu)2] is studied using first-principles simulations. We have examined dependence of exciton diffusion on structure disorder, temperature and exciton energy. We find that exciton diffusion length and diffusivity increase with structural order, temperature and the initial exciton energy. Compared to conjugated polymer poly(3-hexylthiophene) (P3HT), DPP(TBFu)2 small molecules exhibit a much higher exciton diffusivity, but a shorter lifetime. The exciton diffusion length in DPP(TBFu)2 is 50% longer than that in P3HT, yielding a higher exciton harvesting efficiency; the physical origin behind these differences is discussed. The time evolutions of exciton energy, electron-hole distance, and exciton localization are explored, and the widely speculated exciton diffusion mechanism is confirmed theoretically. The connection between exciton diffusion and carrier mobilities is also studied. Finally we point out the possibility to estimate exciton diffusivity by measuring carrier mobilities under AC electric fields.

Performance characteristics of a batch service queueing system with functioning server failure and multiple vacations

NASA Astrophysics Data System (ADS)

Niranjan, S. P.; Chandrasekaran, V. M.; Indhira, K.

2018-04-01

This paper examines bulk arrival and batch service queueing system with functioning server failure and multiple vacations. Customers are arriving into the system in bulk according to Poisson process with rate λ. Arriving customers are served in batches with minimum of ‘a’ and maximum of ‘b’ number of customers according to general bulk service rule. In the service completion epoch if the queue length is less than ‘a’ then the server leaves for vacation (secondary job) of random length. After a vacation completion, if the queue length is still less than ‘a’ then the server leaves for another vacation. The server keeps on going vacation until the queue length reaches the value ‘a’. The server is not stable at all the times. Sometimes it may fails during functioning of customers. Though the server fails service process will not be interrupted.It will be continued for the current batch of customers with lower service rate than the regular service rate. The server will be repaired after the service completion with lower service rate. The probability generating function of the queue size at an arbitrary time epoch will be obtained for the modelled queueing system by using supplementary variable technique. Moreover various performance characteristics will also be derived with suitable numerical illustrations.

Observations of Ag diffusion in ion implanted SiC

DOE PAGES

Gerczak, Tyler J.; Leng, Bin; Sridharan, Kumar; ...

2015-03-17

The nature and magnitude of Ag diffusion in SiC has been a topic of interest in connection with the performance of tristructural isotropic (TRISO) coated particle fuel for high temperature gas-cooled nuclear reactors. Ion implantation diffusion couples have been revisited to continue developing a more complete understanding of Ag fission product diffusion in SiC. Ion implantation diffusion couples fabricated from single crystal 4H-SiC and polycrystalline 3C-SiC substrates and exposed to 1500–1625°C, were investigated in this study by transmission electron microscopy and secondary ion mass spectrometry (SIMS). The high dynamic range of SIMS allowed for multiple diffusion régimes to be investigated,more » including enhanced diffusion by implantation-induced defects and grain boundary (GB) diffusion in undamaged SiC. Lastly, estimated diffusion coefficients suggest GB diffusion in bulk SiC does not properly describe the release observed from TRISO fuel.« less

Structure and Dynamics of Ionic Liquid [MMIM][Br] Confined in Hydrophobic and Hydrophilic Porous Matrices: A Molecular Dynamics Simulation Study.

PubMed

Sharma, Anirban; Ghorai, Pradip Kr

2016-11-17

The effects of confinement on the structural and dynamical properties of the ionic liquid (IL) 1,3-dimethylimidazolium bromide ([MMIM][Br]) have been investigated by molecular dynamics simulations. We used zeolite faujasite (NaY) as a hydrophilic confinement and dealuminated faujasite (DAY) as a hydrophobic confinement. The presence of an extra framework cation, [Na + ], in NaY makes the host hydrophilic, whereas DAY, with no extra framework cation, is hydrophobic. Although both NaY and DAY have almost similar structures, the IL showed markedly different structural and dynamical properties in these confinements and in bulk. In the confinements, the cation-cation radial distribution function, which strongly depends on temperature, exhibits a layer-like structure, whereas in bulk, it shows a liquid-like structure that hardly depends on temperature. Although the interaction between [MMIM] + and Br - in DAY is stronger than that in both NaY and bulk, the strength of the interaction between them is almost invariant with temperature. Both [MMIM] + and Br - strongly interact with Na + of the host, and their interaction strongly depends on temperature, whereas the interaction of the IL with Si and O is very weak and invariant with temperature. In bulk, the self-diffusion coefficient, [D], of both [MMIM] + and Br - increases exponentially with temperature, and the D of the cation is slightly higher than that of the anion at all studied temperatures, whereas in the confinements, [MMIM] + moves much faster than Br - . For example, in the hydrophilic confinement, the D of the cation is 20-30 times higher than that of the anion. The D of both the ions decreases significantly in the confinements as compared to that in bulk. During diffusion, [MMIM] + diffuses closer to the inner surface in the hydrophilic confinement than that in the hydrophobic confinement. The diffusion pathway imperceptibly depends on temperature but strongly depends on the nature of the confinement. The self part of the time-dependent van Hoove correlation function of [MMIM] + in the hydrophilic confinement shows a larger deviation from its Gaussian form than that in the hydrophobic confinement at all temperatures, indicating that the long-time dynamics of [MMIM] + in NaY is more heterogeneous than that in DAY. Although the orientational relaxation time scales of [MMIM] + in the confinements significantly slowed as compared to those in bulk, confinement does not affect the librational motion of the collective hydrogen-bond network present in the IL.

Microphase separation and the formation of ion conductivity channels in poly(ionic liquid)s: A coarse-grained molecular dynamics study

NASA Astrophysics Data System (ADS)

Weyman, Alexander; Bier, Markus; Holm, Christian; Smiatek, Jens

2018-05-01

We study generic properties of poly(ionic liquid)s (PILs) via coarse-grained molecular dynamics simulations in bulk solution and under confinement. The influence of different side chain lengths on the spatial properties of the PIL systems and on the ionic transport mechanism is investigated in detail. Our results reveal the formation of apolar and polar nanodomains with increasing side chain length in good agreement with previous results for molecular ionic liquids. The ion transport numbers are unaffected by the occurrence of these domains, and the corresponding values highlight the potential role of PILs as single-ion conductors in electrochemical devices. In contrast to bulk behavior, a pronounced formation of ion conductivity channels in confined systems is initiated in close vicinity to the boundaries. We observe higher ion conductivities in these channels for increasing PIL side chain lengths in comparison with bulk values and provide an explanation for this effect. The appearance of these domains points to an improved application of PILs in modern polymer electrolyte batteries.

How Does the Alkyl Chain Length of an Ionic Liquid Influence Solute Rotation in the Presence of an Electrolyte?

PubMed

Prabhu, Sugosh R; Dutt, G B

2016-12-29

Fluorescence anisotropies of a nonpolar solute, 9-phenylanthracene (9-PA), have been measured in 1-alkyl-3-methylimidazolium (alkyl = methyl, butyl, octyl, and dodecyl) bis(trifluoromethylsulfonyl)imides ([RMIM][Tf 2 N]) with varying amounts (0-0.3 mole fraction) of lithium bis(trifluoromethylsulfonyl)imide (LiTf 2 N). This study has been carried out to understand how the length of the alkyl chain and the concentration of the electrolyte influence the rotational diffusion of a nonpolar solute. It has been observed that the addition of an electrolyte to the ionic liquid increases the bulk viscosity of the system significantly, as the Li + cations strongly coordinate with the [Tf 2 N] anions in the polar domains. The reorientation times of 9-PA have been analyzed with the aid of Stokes-Einstein-Debye hydrodynamic (SED) theory, and they fall within the broad limits set by the hydrodynamic slip and stick boundary conditions. However, deviations from the SED theory have been noticed upon addition of LiTf 2 N, and the influence of the electrolyte is more pronounced in the case of ionic liquids with shorter alkyl chains. The observed trends have been rationalized in terms of electrolyte-induced structural changes in these ionic liquids.

One-dimensional Si/Ge nanowires and their heterostructures for multifunctional applications—a review

NASA Astrophysics Data System (ADS)

Ray, Samit K.; Katiyar, Ajit K.; Raychaudhuri, Arup K.

2017-03-01

Remarkable progress has been made in the field of one-dimensional semiconductor nanostructures for electronic and photonic devices. Group-IV semiconductors and their heterostructures have dominated the years of success in microelectronic industry. However their use in photonic devices is limited since they exhibit poor optical activity due to indirect band gap nature of Si and Ge. Reducing their dimensions below a characteristic length scale of various fundamental parameters like exciton Bohr radius, phonon mean free path, critical size of magnetic domains, exciton diffusion length etc result in the significant modification of bulk properties. In particular, light emission from Si/Ge nanowires due to quantum confinement, strain induced band structure modification and impurity doping may lead to the integration of photonic components with mature silicon CMOS technology in near future. Several promising applications based on Si and Ge nanowires have already been well established and studied, while others are now at the early demonstration stage. The control over various forms of energy and carrier transport through the unconstrained dimension makes Si and Ge nanowires a promising platform to manufacture advanced solid-state devices. This review presents the progress of the research with emphasis on their potential application of Si/Ge nanowires and their heterostructures for electronic, photonic, sensing and energy devices.

On the advective Cahn-Hilliard Equation

NASA Astrophysics Data System (ADS)

O'Naraigh, Lennon; Thiffeault, Jean-Luc

2006-11-01

The advective Cahn-Hilliard equation describes the chef's problem of stirring olive oil and soy sauce. An efficient way of doing this is to choose a chaotic mixing protocol. Intuition suggests that bubbles of oil and soy will form on a certain scale, and previous studies of Cahn-Hilliard dynamics indicate the presence of one dominant length scale. See, for example, Berthier et al., 2001. The Cahn-Hilliard demixing mechanism however, contains a hyperdiffusion term and in this study we show how, by stirring the mixture at sufficiently large amplitude, we may excite the diffusion and overwhelm the demixing to create a homogeneous liquid. At intermediate amplitudes we see regions with oil and soy bubbles, and regions with hyperdiffusive filaments, implying that the problem in fact possesses two length scales. In this state, the system is in dynamical equilibrium and this is surprising, given that the homogenous state is unstable in the unstirred case. We compare our results with the case for a variable mobility, in which coarsening (growth of bubble size) is dominated by interfacial, rather than bulk, effects. The no-flow equivalent of this situation was considered by Zhu et al. (1999). We discuss the possibility that these results point in fact to the real-world limitations of the binary fluid model.

Enhanced ionic liquid mobility induced by confinement in 1D CNT membranes

NASA Astrophysics Data System (ADS)

Berrod, Q.; Ferdeghini, F.; Judeinstein, P.; Genevaz, N.; Ramos, R.; Fournier, A.; Dijon, J.; Ollivier, J.; Rols, S.; Yu, D.; Mole, R. A.; Zanotti, J.-M.

2016-04-01

Water confined within carbon nanotubes (CNT) exhibits tremendous enhanced transport properties. Here, we extend this result to ionic liquids (IL) confined in vertically aligned CNT membranes. Under confinement, the IL self-diffusion coefficient is increased by a factor 3 compared to its bulk reference. This could lead to high power battery separators.Water confined within carbon nanotubes (CNT) exhibits tremendous enhanced transport properties. Here, we extend this result to ionic liquids (IL) confined in vertically aligned CNT membranes. Under confinement, the IL self-diffusion coefficient is increased by a factor 3 compared to its bulk reference. This could lead to high power battery separators. Electronic supplementary information (ESI) available. See DOI: 10.1039/c6nr01445c

Unpaired Majorana modes in Josephson-Junction Arrays with gapless bulk excitations

DOE PAGES

Pino, M.; Tsvelik, A.; Ioffe, L. B.

2015-11-06

In this study, the search for Majorana bound states in solid-state physics has been limited to materials that display a gap in their bulk spectrum. We show that such unpaired states appear in certain quasi-one-dimensional Josephson-junction arrays with gapless bulk excitations. The bulk modes mediate a coupling between Majorana bound states via the Ruderman-Kittel-Yosida-Kasuya mechanism. As a consequence, the lowest energy doublet acquires a finite energy difference. For a realistic set of parameters this energy splitting remains much smaller than the energy of the bulk eigenstates even for short chains of length L~10.

Reverse-Selective Diffusion in Nanocomposite Membranes

NASA Astrophysics Data System (ADS)

Hill, Reghan J.

2006-06-01

The permeability of certain polymer membranes with impenetrable nanoinclusions increases with the particle volume fraction [T. C. Merkel , Science 296, 519 (2002)SCIEAS0036-807510.1126/science.1069580]. The discovery contradicts qualitative expectations based on Maxwell’s classical theory of conduction or diffusion in composites with homogeneous phases. This Letter presents a theory based on an hypothesis that polymer chains are repelled from the inclusions during membrane casting. The accompanying increase in free volume, and hence solute diffusivity, yields bulk transport properties that are in good agreement with experiments.

The effects of intragrain defects on the local photoresponse of polycrystalline silicon solar cells

NASA Astrophysics Data System (ADS)

Inoue, N.; Wilmsen, C. W.; Jones, K. A.

1981-02-01

Intragrain defects in Wacker cast and Monsanto zone-refined polycrystalline silicon materials were investigated using the electron-beam-induced current (EBIC) technique. The EBIC response maps were compared with etch pit, local diffusion length and local photoresponse measurements. It was determined that the Wacker polycrystalline silicon has a much lower density of defects than does the Monsanto polycrystalline silicon and that most of the defects in the Wacker material are not active recombination sites. A correlation was found between the recombination site density, as determined by EBIC, and the local diffusion length. It is shown that a large density of intragrain recombination sites greatly reduces the minority carrier diffusion length and thus can significantly reduce the photoresponse of solar cells.

An unusual slowdown of fast diffusion in a room temperature

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chathoth,; Mamontov, Eugene; Fulvio, Pasquale F

2013-01-01

Using quasielastic neutron scattering in the temperature range from 290 to 350 K, we show that the diffusive motions in a room temperature ionic liquid [H2NC(dma)2][BETI] become faster for a fraction of cations when the liquid is confined in a mesoporous carbon. This applies to both the localized and long-range translational diffusive motions of the highly mobile cations, although the former exhibit an unusual trend of slowing-down as the temperature is increased, until the localized diffusivity is reduced to the bulk ionic liquid value at a temperature of 350 K.

Saturation Length of Erodible Sediment Beds Subject to Shear Flow

NASA Astrophysics Data System (ADS)

Casler, D. M.; Kahn, B. P.; Furbish, D. J.; Schmeeckle, M. W.

2016-12-01

We examine the initial growth and wavelength selection of sand ripples based on probabilistic formulations of the flux and the Exner equation. Current formulations of this problem as a linear stability analysis appeal to the idea of a saturation length-the lag between the bed stress and the flux-as a key stabilizing influence leading to selection of a finite wavelength. We present two contrasting formulations. The first is based on the Fokker-Planck approximation of the divergence form of the Exner equation, and thus involves particle diffusion associated with variations in particle activity, in addition to the conventionally assumed advective term. The role of a saturation length associated with the particle activity is similar to previous analyses. However, particle diffusion provides an attenuating influence on the growth of small wavelengths, independent of a saturation length, and is thus a sufficient, if not necessary, condition contributing to selection of a finite wavelength. The second formulation is based on the entrainment form of the Exner equation. As a precise, probabilistic formulation of conservation, this form of the Exner equation does not distinguish between advection and diffusion, and, because it directly accounts for all particle motions via a convolution of the distribution of particle hop distances, it pays no attention to the idea of a saturation length. The formulation and resulting description of initial ripple growth and wavelength selection thus inherently subsume the effects embodied in the ideas of advection, diffusion, and a saturation length as used in other formulations. Moreover, the formulation does not distinguish between bed load and suspended load, and is thus broader in application. The analysis reveals that the length scales defined by the distribution of hop distances are more fundamental than the saturation length in determining the initial growth or decay of bedforms. Formulations involving the saturation length coincide with the special case of an exponential distribution of hop distance, where the saturation length is equal to the mean hop distance.

Beneficial effect of post-deposition treatment in high-efficiency Cu(In,Ga)Se{sub 2} solar cells through reduced potential fluctuations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jensen, S. A., E-mail: Soren.Jensen@nrel.gov, E-mail: Darius.Kuciauskas@nrel.gov; Glynn, S.; Kanevce, A.

World-record power conversion efficiencies for Cu(In,Ga)Se{sub 2} (CIGS) solar cells have been achieved via a post-deposition treatment with alkaline metals, which increases the open-circuit voltage and fill factor. We explore the role of the potassium fluoride (KF) post-deposition treatment in CIGS by employing energy- and time-resolved photoluminescence spectroscopy and electrical characterization combined with numerical modeling. The bulk carrier lifetime is found to increase with post-deposition treatment from 255 ns to 388 ns, which is the longest charge carrier lifetime reported for CIGS, and within ∼40% of the radiative limit. We find evidence that the post-deposition treatment causes a decrease in the electronicmore » potential fluctuations. These potential fluctuations have previously been shown to reduce the open-circuit voltage and the device efficiency in CIGS. Additionally, numerical simulations based on the measured carrier lifetimes and mobilities show a diffusion length of ∼10 μm, which is ∼4 times larger than the film thickness. Thus, carrier collection in the bulk is not a limiting factor for device efficiency. By considering differences in doping, bandgap, and potential fluctuations, we present a possible explanation for the voltage difference between KF-treated and untreated samples.« less

Radiation Effects in Advanced Multiple Gate and Silicon-on-Insulator Transistors

NASA Astrophysics Data System (ADS)

Simoen, Eddy; Gaillardin, Marc; Paillet, Philippe; Reed, Robert A.; Schrimpf, Ron D.; Alles, Michael L.; El-Mamouni, Farah; Fleetwood, Daniel M.; Griffoni, Alessio; Claeys, Cor

2013-06-01

The aim of this review paper is to describe in a comprehensive manner the current understanding of the radiation response of state-of-the-art Silicon-on-Insulator (SOI) and FinFET CMOS technologies. Total Ionizing Dose (TID) response, heavy-ion microdose effects and single-event effects (SEEs) will be discussed. It is shown that a very high TID tolerance can be achieved by narrow-fin SOI FinFET architectures, while bulk FinFETs may exhibit similar TID response to the planar devices. Due to the vertical nature of FinFETs, a specific heavy-ion response can be obtained, whereby the angle of incidence becomes highly important with respect to the vertical sidewall gates. With respect to SEE, the buried oxide in the SOI FinFETs suppresses the diffusion tails from the charge collection in the substrate compared to the planar bulk FinFET devices. Channel lengths and fin widths are now comparable to, or smaller than the dimensions of the region affected by the single ionizing ions or lasers used in testing. This gives rise to a high degree of sensitivity to individual device parameters and source-drain shunting during ion-beam or laser-beam SEE testing. Simulations are used to illuminate the mechanisms observed in radiation testing and the progress and needs for the numerical modeling/simulation of the radiation response of advanced SOI and FinFET transistors are highlighted.

An International Round-Robin Study, Part II: Thermal Diffusivity, Specific Heat and Thermal Conductivity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Hsin; Porter, Wallace D; Bottner, Harold

2013-01-01

For bulk thermoelectrics, figure-of-merit, ZT, still needs to improve from the current value of 1.0 - 1.5 to above 2 to be competitive to other alternative technologies. In recent years, the most significant improvements in ZT were mainly due to successful reduction of thermal conductivity. However, thermal conductivity cannot be measured directly at high temperatures. The combined measurements of thermal diffusivity and specific heat and density are required. It has been shown that thermal conductivity is the property with the greatest uncertainty and has a direct influence on the accuracy of the figure of merit. The International Energy Agency (IEA)more » group under the implementing agreement for Advanced Materials for Transportation (AMT) has conducted two international round-robins since 2009. This paper is Part II of the international round-robin testing of transport properties of bulk bismuth telluride. The main focuses in Part II are on thermal diffusivity, specific heat and thermal conductivity.« less

Molecular dynamics and quasidynamics simulations of the annealing of bulk and near-surface interstitials formed in molecular-beam epitaxial Si due to low-energy particle bombardment during deposition

NASA Technical Reports Server (NTRS)

Kitabatake, M.; Fons, P.; Greene, J. E.

1991-01-01

The relaxation, diffusion, and annihilation of split and hexagonal interstitials resulting from 10 eV Si irradiation of (2x1)-terminated Si(100) are investigated. Molecular dynamics and quasidynamics simulations, utilizing the Tersoff many-body potential are used in the investigation. The interstitials are created in layers two through six, and stable atomic configurations and total potential energies are derived as a function of site symmetry and layer depth. The interstitial Si atoms are allowed to diffuse, and the total potential energy changes are calculated. Lattice configurations along each path, as well as the starting configurations, are relaxed, and minimum energy diffusion paths are derived. The results show that the minimum energy paths are toward the surface and generally involved tetrahedral sites. The calculated interstitial migration activation energies are always less than 1.4 eV and are much lower in the near-surface region than in the bulk.

Classical Molecular Dynamics with Mobile Protons.

PubMed

Lazaridis, Themis; Hummer, Gerhard

2017-11-27

An important limitation of standard classical molecular dynamics simulations is the inability to make or break chemical bonds. This restricts severely our ability to study processes that involve even the simplest of chemical reactions, the transfer of a proton. Existing approaches for allowing proton transfer in the context of classical mechanics are rather cumbersome and have not achieved widespread use and routine status. Here we reconsider the combination of molecular dynamics with periodic stochastic proton hops. To ensure computational efficiency, we propose a non-Boltzmann acceptance criterion that is heuristically adjusted to maintain the correct or desirable thermodynamic equilibria between different protonation states and proton transfer rates. Parameters are proposed for hydronium, Asp, Glu, and His. The algorithm is implemented in the program CHARMM and tested on proton diffusion in bulk water and carbon nanotubes and on proton conductance in the gramicidin A channel. Using hopping parameters determined from proton diffusion in bulk water, the model reproduces the enhanced proton diffusivity in carbon nanotubes and gives a reasonable estimate of the proton conductance in gramicidin A.

In Vivo Protein Dynamics on the Nanometer Length Scale and Nanosecond Time Scale

DOE PAGES

Anunciado, Divina B.; Nyugen, Vyncent P.; Hurst, Gregory B.; ...

2017-04-07

Selectively labeled GroEL protein was produced in living deuterated bacterial cells to enhance its neutron scattering signal above that of the intracellular milieu. Quasi-elastic neutron scattering shows that the in-cell diffusion coefficient of GroEL was (4.7 ± 0.3) × 10 –12 m 2/s, a factor of 4 slower than its diffusion coefficient in buffer solution. Furthermore, for internal protein dynamics we see a relaxation time of (65 ± 6) ps, a factor of 2 slower compared to the protein in solution. Comparison to the literature suggests that the effective diffusivity of proteins depends on the length and time scale beingmore » probed. Retardation of in-cell diffusion compared to the buffer becomes more significant with the increasing probe length scale, suggesting that intracellular diffusion of biomolecules is nonuniform over the cellular volume. This approach outlined here enables investigation of protein dynamics within living cells to open up new lines of research using “in-cell neutron scattering” to study the dynamics of complex biomolecular systems.« less

In Vivo Protein Dynamics on the Nanometer Length Scale and Nanosecond Time Scale

DOE Office of Scientific and Technical Information (OSTI.GOV)

Anunciado, Divina B.; Nyugen, Vyncent P.; Hurst, Gregory B.

Selectively labeled GroEL protein was produced in living deuterated bacterial cells to enhance its neutron scattering signal above that of the intracellular milieu. Quasi-elastic neutron scattering shows that the in-cell diffusion coefficient of GroEL was (4.7 ± 0.3) × 10 –12 m 2/s, a factor of 4 slower than its diffusion coefficient in buffer solution. Furthermore, for internal protein dynamics we see a relaxation time of (65 ± 6) ps, a factor of 2 slower compared to the protein in solution. Comparison to the literature suggests that the effective diffusivity of proteins depends on the length and time scale beingmore » probed. Retardation of in-cell diffusion compared to the buffer becomes more significant with the increasing probe length scale, suggesting that intracellular diffusion of biomolecules is nonuniform over the cellular volume. This approach outlined here enables investigation of protein dynamics within living cells to open up new lines of research using “in-cell neutron scattering” to study the dynamics of complex biomolecular systems.« less

Estimation of CO2 diffusion coefficient at 0-10 cm depth in undisturbed and tilled soils

USDA-ARS?s Scientific Manuscript database

Diffusion coefficients (D) of CO2 at 0 – 10 cm layers in undisturbed and tilled soil conditions were estimated using Penman, Millington-Quirk, Ridgwell et al. (1999), Troeh et al., and Moldrup et al. models. Soil bulk density and volumetric soil water content ('v) at 0 – 10 cm were measured on April...

Persistent wind-induced enhancement of diffusive CO2 transport in a mountain forest snowpack

Treesearch

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...

Spreading of a liquid film on a substrate by the evaporation-adsorption process

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wayner, P.C. Jr.; Schonberg, J.

1992-09-01

The importance of evaporation followed by multilayer adsorption in comparison to liquid flow at the leading edge of a volatile spreading film is analyzed. Presuming that both flows are functions of the same chemical potential gradient, a dimensionless group (N) which delineates the relative importance of vapor diffusion flow to viscous flow on the surface is obtained: N = [rho][sub i]D[nu]x/([minus][bar A][pi]). The relative importance of vapor flow increases with the vapor-pressure dependent partial density, [rho][sub i], and diffusivity, D, of the diffusing vapor, the kinematic viscosity of the liquid, [nu], and the distance downstream from the bulk liquid region,more » x, and decreases with the Hamaker constant, 6[pi][bar A]. Using physical properties the modifiers volatile'' and nonvolatile'' can thereby be put in perspective. Changes in the interfacial force field are a function of [bar A]. The spreading velocity due to the vapor diffusion process is obtained and is found to decrease with a decrease in the interfacial force field and the bulk vapor pressure. The infinite stress at the contact line can be easily relieved by evaporation-adsorption in many systems.« less

General Model of Hindered Diffusion.

PubMed

Eloul, Shaltiel; Compton, Richard G

2016-11-03

The diffusion of a particle from bulk solution is slowed as it moves close to an adsorbing surface. A general model is reported that is easily applied by theoreticians and experimentalists. Specifically, it is shown here that in general and regardless of the space size, the magnitude of the effect of hindered diffusion on the flux is a property of the diffusion layer thickness. We explain and approximate the effect. Predictions of concentration profiles show that a "hindered diffusion layer" is formed near the adsorbing surface within the diffusion layer, observed even when the particle radius is just a 0.1% of the diffusion layer thickness. In particular, we focus on modern electrochemistry processes involving with impact of particles with either ultrasmall electrodes or particles in convective systems. The concept of the "hindered diffusion layer" is generally important for example in recent biophysical models of particles diffusion to small targets.

Study of fluorescence quenching due to 2, 3, 5, 6-tetrafluoro-7, 7', 8, 8'-tetracyano quinodimethane and its solid state diffusion analysis using photoluminescence spectroscopy.

PubMed

Tyagi, Priyanka; Tuli, Suneet; Srivastava, Ritu

2015-02-07

In this work, we have studied the fluorescence quenching and solid state diffusion of 2, 3, 5, 6-tetrafluoro-7,  7',  8,  8'-tetracyano quinodimethane (F4-TCNQ) using photoluminescence (PL) spectroscopy. Quenching studies were performed with tris (8-hydroxyquinolinato) aluminum (Alq3) in solid state samples. Thickness of F4-TCNQ was varied in order to realize different concentrations and study the effect of concentration. PL intensity has reduced with the increase in F4-TCNQ thicknesses. Stern-Volmer and bimolecular quenching constants were evaluated to be 13.8 M(-1) and 8.7 × 10(8) M(-1) s(-1), respectively. The quenching mechanism was found to be of static type, which was inferred by the independent nature of excited state life time from the F4-TCNQ thickness. Further, solid state diffusion of F4-TCNQ was studied by placing a spacing layer of α-NPD between F4-TCNQ and Alq3, and its thickness was varied to probe the diffusion length. PL intensity was found to increase with the increase in this thickness. Quenching efficiency was evaluated as a function of distance between F4-TCNQ and Alq3. These studies were performed for the samples having 1, 2.5, and 5.5 nm thicknesses of F4-TCNQ to study the thickness dependence of diffusion length. Diffusion lengths were evaluated to be 12.5, 15, and 20 nm for 1, 2.5, and 5.5 nm thicknesses of F4-TCNQ. These diffusion lengths were found to be very close to that of determined by secondary ion mass spectroscopy technique.

Experimental dehydration of natural obsidian and estimation of DH2O at low water contents

NASA Technical Reports Server (NTRS)

Jambon, A.; Zhang, Y.; Stolper, E. M.

1992-01-01

Water diffusion experiments were carried out by dehydrating rhyolitic obsidian from Valles Caldera (New Mexico, USA) at 510-980 degrees C. The starting glass wafers contained approximately 0.114 wt% total water, lower than any glasses previously investigated for water diffusion. Weight loss due to dehydration was measured as a function of experiment duration, which permits determination of mean bulk water diffusivity, mean Dw. These diffusivities are in the range of 2.6 to 18 X 10(-14) m2/s and can be fit with the following Arrhenius equation: ln mean Dw (m2/s) = -(25.10 +/- 1.29) - (46,480 +/- 11,400) (J/mol) / RT, except for two replicate runs at 510 degrees C which give mean Dw values much lower than that defined by the above equation. When interpreted according to a model of water speciation in which molecular H2O is the diffusing species with concentration-independent diffusivity while OH units do not contribute to the transport but react to provide H2O, the data (except for the 510 degrees C data) are in agreement with extrapolation from previous results and hence extend the previous data base and provide a test of the applicability of the model to very low water contents. Mean bulk water diffusivities are about two orders of magnitude less than molecular H2O diffusivities because the fraction of molecular H2O out of total water is very small at 0.114 wt% total water and less. The 510 degrees C experimental results can be interpreted as due to slow kinetics of OH to H2O interconversion at low temperatures.

Experimental dehydration of natural obsidian and estimation of DH2O at low water contents.

PubMed

Jambon, A; Zhang, Y; Stolper, E M

1992-01-01

Water diffusion experiments were carried out by dehydrating rhyolitic obsidian from Valles Caldera (New Mexico, USA) at 510-980 degrees C. The starting glass wafers contained approximately 0.114 wt% total water, lower than any glasses previously investigated for water diffusion. Weight loss due to dehydration was measured as a function of experiment duration, which permits determination of mean bulk water diffusivity, mean Dw. These diffusivities are in the range of 2.6 to 18 X 10(-14) m2/s and can be fit with the following Arrhenius equation: ln mean Dw (m2/s) = -(25.10 +/- 1.29) - (46,480 +/- 11,400) (J/mol) / RT, except for two replicate runs at 510 degrees C which give mean Dw values much lower than that defined by the above equation. When interpreted according to a model of water speciation in which molecular H2O is the diffusing species with concentration-independent diffusivity while OH units do not contribute to the transport but react to provide H2O, the data (except for the 510 degrees C data) are in agreement with extrapolation from previous results and hence extend the previous data base and provide a test of the applicability of the model to very low water contents. Mean bulk water diffusivities are about two orders of magnitude less than molecular H2O diffusivities because the fraction of molecular H2O out of total water is very small at 0.114 wt% total water and less. The 510 degrees C experimental results can be interpreted as due to slow kinetics of OH to H2O interconversion at low temperatures.

Interface or bulk scattering in the semiclassical theory for spin valves

NASA Astrophysics Data System (ADS)

Wang, L.; McMahon, W. J.; Liu, B.; Wu, Y. H.; Chong, C. T.

2004-06-01

By taking into account spin asymmetries of the interface transmissions and the bulk mean free paths, we have treated pure interface, non-pure interface, bulk, and interface plus bulk scattering within the semiclassical Boltzmann theory. First, the optimizations of NOL (nano-oxide-layers) insertions in bottom, synthetic, and dual spin valves and the variations of the giant magnetoresistance (GMR) with the thickness of the free layer have been examined. For non-pure interface, bulk, and interface plus bulk scattering, qualitative trends of GMR versus NOL positions in spin valves are similar to each other. For pure interface scattering, there is no optimized NOL insertion positions and the blocking effect of the NOL inserted in the spacer remains effective as other three kinds of scattering. The GMR ratio for bulk scattering simply approaches zero when the free layer thickness becomes short; in contrast, for interface scattering or interface plus bulk scattering, the GMR ratio is nonzero at zero thickness of the free layer. Second, the relationships between GMR and specular and diffusive scattering have been explored. As far as specular reflection is concerned, our results imply that for a realistic bottom spin filter spin valve, Ta/NiFe/IrMn/CoFe/Cu/CoFe/Cu/Ta, roughness of the surfaces of Ta and the interfaces of Ta/NiFe, NiFe/IrMn, pinned layer/spacer, and spacer/free layer may lead to large GMR. We also find that the enhancement of GMR due to surface specular reflection is only a pure interface effect. The dependences of GMR on the specular transmissions roughly follow square relations. The trends of GMR against the spin-down diffusive scattering depend on the values of the spin-up transmission. Finally, impurity scattering was investigated and our semiclassical results are in qualitative agreement with the experiments and the quantum theory.

Determination of carrier diffusion length in p- and n-type GaN

NASA Astrophysics Data System (ADS)

Hafiz, Shopan; Metzner, Sebastian; Zhang, Fan; Monavarian, Morteza; Avrutin, Vitaliy; Morkoç, Hadis; Karbaum, Christopher; Bertram, Frank; Christen, Jürgen; Gil, Bernard; Özgür, Ümit

2014-03-01

Diffusion lengths of photo-excited carriers along the c-direction were determined from photoluminescence (PL) measurements in p- and n-type GaN epitaxial layers grown on c-plane sapphire by metal-organic chemical vapor deposition. The investigated samples incorporate a 6 nm thick In0.15Ga0.85N active layer capped with either 500 nm p- GaN or 1300 nm n-GaN. The top GaN layers were etched in steps and PL from the InGaN active region and the underlying layers was monitored as a function of the top GaN thickness upon photogeneration near the surface region by above bandgap excitation. Taking into consideration the absorption in the active and underlying layers, the diffusion lengths at 295 K and at 15 K were measured to be about 92 ± 7 nm and 68 ± 7 nm for Mg-doped p-type GaN and 432 ± 30 nm and 316 ± 30 nm for unintentionally doped n-type GaN, respectively. Cross-sectional cathodoluminescence line-scan measurement was performed on a separate sample and the diffusion length in n-type GaN was measured to be 280 nm.

How does passive lengthening change the architecture of the human medial gastrocnemius muscle?

PubMed

Bolsterlee, Bart; D'Souza, Arkiev; Gandevia, Simon C; Herbert, Robert D

2017-04-01

There are few comprehensive investigations of the changes in muscle architecture that accompany muscle contraction or change in muscle length in vivo. For this study, we measured changes in the three-dimensional architecture of the human medial gastrocnemius at the whole muscle level, the fascicle level and the fiber level using anatomical MRI and diffusion tensor imaging (DTI). Data were obtained from eight subjects under relaxed conditions at three muscle lengths. At the whole muscle level, a 5.1% increase in muscle belly length resulted in a reduction in both muscle width (mean change -2.5%) and depth (-4.8%). At the fascicle level, muscle architecture measurements obtained at 3,000 locations per muscle showed that for every millimeter increase in muscle-tendon length above the slack length, average fascicle length increased by 0.46 mm, pennation angle decreased by 0.27° (0.17° in the superficial part and 0.37° in the deep part), and fascicle curvature decreased by 0.18 m -1 There was no evidence of systematic variation in architecture along the muscle's long axis at any muscle length. At the fiber level, analysis of the diffusion signal showed that passive lengthening of the muscle increased diffusion along fibers and decreased diffusion across fibers. Using these measurements across scales, we show that the complex shape changes that muscle fibers, whole muscles, and aponeuroses of the medial gastrocnemius undergo in vivo cannot be captured by simple geometrical models. This justifies the need for more complex models that link microstructural changes in muscle fibers to macroscopic changes in architecture. NEW & NOTEWORTHY Novel MRI and DTI techniques revealed changes in three-dimensional architecture of the human medial gastrocnemius during passive lengthening. Whole muscle belly width and depth decreased when the muscle lengthened. Fascicle length, pennation, and curvature changed uniformly or near uniformly along the muscle during passive lengthening. Diffusion of water molecules in muscle changes in the same direction as fascicle strains. Copyright © 2017 the American Physiological Society.

Theory and Simulation of Attractive Nanoparticle Transport in Polymer Melts

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yamamoto, Umi; Carrillo, Jan-Michael Y.; Bocharova, Vera

We theoretically study the diffusion of a single attractive nanoparticle (NP) in unentangled and entangled polymer melts based on combining microscopic “core–shell” and “vehicle” mechanisms in a dynamic bond percolation theory framework. A physical picture is constructed which addresses the role of chain length (N), degree of entanglement, nanoparticle size, and NP–polymer attraction strength. The nanoparticle diffusion constant is predicted to initially decrease with N due to the dominance of the core–shell mechanism, then to cross over to the vehicle diffusion regime with a weaker N dependence, and eventually plateau at large enough N. This behavior corresponds to decoupling ofmore » NP diffusivity from the macroscopic melt viscosity, which is reminiscent of repulsive NPs in entangled melts, but here it occurs for a distinct physical reason. Specifically, it reflects a crossover to a transport mechanism whereby nanoparticles adsorb on polymer chains and diffuse using them as “vehicles” over a characteristic desorption time scale. Repetition of random desorption events then leads to Fickian long time NP diffusion. Complementary simulations for a range of chain lengths and low to moderate NP–polymer attraction strengths are also performed. They allow testing of the proposed diffusion mechanisms and qualitatively support the theoretically predicted dynamic crossover behavior. In conclusion, when the desorption time is smaller than or comparable to the onset of entangled polymer dynamics, the NP diffusivity becomes almost chain length independent.« less

Theory and Simulation of Attractive Nanoparticle Transport in Polymer Melts

DOE PAGES

Yamamoto, Umi; Carrillo, Jan-Michael Y.; Bocharova, Vera; ...

2018-03-06

We theoretically study the diffusion of a single attractive nanoparticle (NP) in unentangled and entangled polymer melts based on combining microscopic “core–shell” and “vehicle” mechanisms in a dynamic bond percolation theory framework. A physical picture is constructed which addresses the role of chain length (N), degree of entanglement, nanoparticle size, and NP–polymer attraction strength. The nanoparticle diffusion constant is predicted to initially decrease with N due to the dominance of the core–shell mechanism, then to cross over to the vehicle diffusion regime with a weaker N dependence, and eventually plateau at large enough N. This behavior corresponds to decoupling ofmore » NP diffusivity from the macroscopic melt viscosity, which is reminiscent of repulsive NPs in entangled melts, but here it occurs for a distinct physical reason. Specifically, it reflects a crossover to a transport mechanism whereby nanoparticles adsorb on polymer chains and diffuse using them as “vehicles” over a characteristic desorption time scale. Repetition of random desorption events then leads to Fickian long time NP diffusion. Complementary simulations for a range of chain lengths and low to moderate NP–polymer attraction strengths are also performed. They allow testing of the proposed diffusion mechanisms and qualitatively support the theoretically predicted dynamic crossover behavior. In conclusion, when the desorption time is smaller than or comparable to the onset of entangled polymer dynamics, the NP diffusivity becomes almost chain length independent.« less

Interaction dynamics of two diffusing particles: contact times and influence of nearby surfaces.

PubMed

Tränkle, B; Ruh, D; Rohrbach, A

2016-03-14

Interactions of diffusing particles are governed by hydrodynamics on different length and timescales. The local hydrodynamics can be influenced substantially by simple interfaces. Here, we investigate the interaction dynamics of two micron-sized spheres close to plane interfaces to mimic more complex biological systems or microfluidic environments. Using scanned line optical tweezers and fast 3D interferometric particle tracking, we are able to track the motion of each bead with precisions of a few nanometers and at a rate of 10 kilohertz. From the recorded trajectories, all spatial and temporal information is accessible. This way, we measure diffusion coefficients for two coupling particles at varying distances h to one or two glass interfaces. We analyze their coupling strength and length by cross-correlation analysis relative to h and find a significant decrease in the coupling length when a second particle diffuses nearby. By analysing the times the particles are in close contact, we find that the influence of nearby surfaces and interaction potentials reduce the diffusivity strongly, although we found that the diffusivity hardly affects the contact times and the binding probability between the particles. All experimental results are compared to a theoretical model, which is based on the number of possible diffusion paths following the Catalan numbers and a diffusion probability, which is biased by the spheres' surface potential. The theoretical and experimental results agree very well and therefore enable a better understanding of hydrodynamically coupled interaction processes.

The self-healing of defects induced by the hydriding phase transformation in palladium nanoparticles

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ulvestad, A.; Yau, A.

Nanosizing can dramatically alter material properties by enhancing surface thermodynamic contributions, shortening diffusion lengths, and increasing the number of catalytically active sites per unit volume. These mechanisms have been used to explain the improved properties of catalysts, battery materials, plasmonic materials, etc. Here we show that Pd nanoparticles also have the ability to self-heal defects in their crystal structures. Using Bragg coherent diffractive imaging, we image dislocations nucleated deep in a Pd nanoparticle during the forward hydriding phase transformation that heal during the reverse transformation, despite the region surrounding the dislocations remaining in the hydrogen-poor phase. We show that defectivemore » Pd nanoparticles exhibit sloped isotherms, indicating that defects act as additional barriers to the phase transformation. Our results resolve the formation and healing of structural defects during phase transformations at the single nanoparticle level and offer an additional perspective as to how and why nanoparticles differ from their bulk counterparts.« less

Understanding the Unique Properties of Organometal Trihalide Perovskite with Single Crystals

NASA Astrophysics Data System (ADS)

Huang, Jinsong

Organometal Trihalide Perovskite has been discovered to be all-round optoelectronic materials many types of electronic devices. The understanding of this family of materials is however limited yet due to the complicated grain structures in polycrystalline films which are generally used in most of the devices. In this contribution, I will present our recent progress in understanding the fundamental properties, including optoelectronic properties and electromechanical properties, using the high quality organometal trihalide perovskite single crystals. I will report the crystallographic orientation dependent charge transport and collection, surface and bulk charge recombination process, and direction measuring of carrier diffusion length using the lasing induced photocurrent scanning. The polarity of the organometal trihalide perovskite crystals will also be examined. We thank financial support from SunShot Initiative at Department of Energy under Award DE-EE0006709, and from National Science Foundation Grant DMR-1505535 and Grant DMR-1420645, and from Office of Naval Research under Award N00014-15-1-2713.

Dissipation-driven phase transitions in superconducting wires

NASA Astrophysics Data System (ADS)

Lobos, Alejandro; Iucci, Aníbal; Müller, Markus; Giamarchi, Thierry

2010-03-01

Narrow superconducting wires with diameter dξ0 (where ξ0 is the bulk superconducting coherence length) are quasi-1D systems in which fluctuations of the order parameter strongly affect low-temperature properties. Indeed, fluctuations cause the magnitude of the order parameter to temporarily vanish at some point along the wire, allowing its phase to slip by 2π, and to produce finite resistivity for all temperatures below Tc. In this work, we show that a weak coupling to a diffusive metallic film reinforces superconductivity in the wire through a quench of phase fluctuations. We analyze the effective phase-only action of the system by a perturbative renormalization-group and a self-consistent variational approach to obtain the critical points and phases at T=0. We predict a quantum phase transition towards a superconducting phase with long-range order as a function of the wire stiffness and coupling to the metal. Finally we discuss implications for the DC resistivity of the wire.

Point defect induced degradation of electrical properties of Ga2O3 by 10 MeV proton damage

NASA Astrophysics Data System (ADS)

Polyakov, A. Y.; Smirnov, N. B.; Shchemerov, I. V.; Yakimov, E. B.; Yang, Jiancheng; Ren, F.; Yang, Gwangseok; Kim, Jihyun; Kuramata, A.; Pearton, S. J.

2018-01-01

Deep electron and hole traps in 10 MeV proton irradiated high-quality β-Ga2O3 films grown by Hydride Vapor Phase Epitaxy (HVPE) on bulk β-Ga2O3 substrates were measured by deep level transient spectroscopy with electrical and optical injection, capacitance-voltage profiling in the dark and under monochromatic irradiation, and also electron beam induced current. Proton irradiation caused the diffusion length of charge carriers to decrease from 350-380 μm in unirradiated samples to 190 μm for a fluence of 1014 cm-2, and this was correlated with an increase in density of hole traps with optical ionization threshold energy near 2.3 eV. These defects most likely determine the recombination lifetime in HVPE β-Ga2O3 epilayers. Electron traps at Ec-0.75 eV and Ec-1.2 eV present in as-grown samples increase in the concentration after irradiation and suggest that these centers involve native point defects.

A hybrid model describing ion induced kinetic electron emission

NASA Astrophysics Data System (ADS)

Hanke, S.; Duvenbeck, A.; Heuser, C.; Weidtmann, B.; Wucher, A.

2015-06-01

We present a model to describe the kinetic internal and external electron emission from an ion bombarded metal target. The model is based upon a molecular dynamics treatment of the nuclear degree of freedom, the electronic system is assumed as a quasi-free electron gas characterized by its Fermi energy, electron temperature and a characteristic attenuation length. In a series of previous works we have employed this model, which includes the local kinetic excitation as well as the rapid spread of the generated excitation energy, in order to calculate internal and external electron emission yields within the framework of a Richardson-Dushman-like thermionic emission model. However, this kind of treatment turned out to fail in the realistic prediction of experimentally measured internal electron yields mainly due to the restriction of the treatment of electronic transport to a diffusive manner. Here, we propose a slightly modified approach additionally incorporating the contribution of hot electrons which are generated in the bulk material and undergo ballistic transport towards the emitting interface.

Carbon-coated nanoparticle superlattices for energy applications

NASA Astrophysics Data System (ADS)

Li, Jun; Yiliguma, Affa; Wang, Yifei; Zheng, Gengfeng

2016-07-01

Nanoparticle (NP) superlattices represent a unique material architecture for energy conversion and storage. Recent reports on carbon-coated NP superlattices have shown exciting electrochemical properties attributed to their rationally designed compositions and structures, fast electron transport, short diffusion length, and abundant reactive sites via enhanced coupling between close-packed NPs, which are distinctive from their isolated or disordered NP or bulk counterparts. In this minireview, we summarize the recent developments of highly-ordered and interconnected carbon-coated NP superlattices featuring high surface area, tailorable and uniform doping, high conductivity, and structure stability. We then introduce the precisely-engineered NP superlattices by tuning/studying specific aspects, including intermetallic structures, long-range ordering control, and carbon coating methods. In addition, these carbon-coated NP superlattices exhibit promising characteristics in energy-oriented applications, in particular, in the fields of lithium-ion batteries, fuel cells, and electrocatalysis. Finally, the challenges and perspectives are discussed to further explore the carbon-coated NP superlattices for optimized electrochemical performances.

Nuclear spin warm up in bulk n -GaAs

NASA Astrophysics Data System (ADS)

Kotur, M.; Dzhioev, R. I.; Vladimirova, M.; Jouault, B.; Korenev, V. L.; Kavokin, K. V.

2016-08-01

We show that the spin-lattice relaxation in n -type insulating GaAs is dramatically accelerated at low magnetic fields. The origin of this effect, which cannot be explained in terms of well-known diffusion-limited hyperfine relaxation, is found in the quadrupole relaxation, induced by fluctuating donor charges. Therefore, quadrupole relaxation, which governs low field nuclear spin relaxation in semiconductor quantum dots, but was so far supposed to be harmless to bulk nuclei spins in the absence of optical pumping, can be studied and harnessed in the much simpler model environment of n -GaAs bulk crystal.

Dynamics of Phenanthrenequinone on Carbon Nano-Onion Surfaces Probed by Quasielastic Neutron Scattering

DOE Office of Scientific and Technical Information (OSTI.GOV)

Anjos, Daniela M; Mamontov, Eugene; Brown, Gilbert M

We used quasielastic neutron scattering (QENS) to study the dynamics of phenanthrenequinone (PQ) on the surface of onion-like carbon (OLC), or so called carbon onions, as a function of surface coverage and temperature. For both the high- and low-coverage samples, we observed two diffusion processes; a faster process and nearly an order of magnitude slower process. On the high-coverage surface, the slow diffusion process is of long-range translational character, whereas the fast diffusion process is spatially localized on the length scale of ~ 4.7 . On the low-coverage surface, both diffusion processes are spatially localized; on the same length scalemore » of ~ 4.7 for the fast diffusion and a somewhat larger length scale for the slow diffusion. Arrhenius temperature dependence is observed except for the long-range diffusion on the high-coverage surface. We attribute the fast diffusion process to the generic localized in-cage dynamics of PQ molecules, and the slow diffusion process to the long-range translational dynamics of PQ molecules, which, depending on the coverage, may be either spatially restricted, or long-range. On the low-coverage surface, uniform surface coverage is not attained, and the PQ molecules experience the effect of spatial constraints on their long-range translational dynamics. Unexpectedly, the dynamics of PQ molecules on OLC as a function of temperature and surface coverage bears qualitative resemblance to the dynamics of water molecules on oxide surfaces, including practically temperature-independent residence times for the low-coverage surface. The dynamics features that we observed may be universal across different classes of surface adsorbates.« less

Fractal analysis of lateral movement in biomembranes.

PubMed

Gmachowski, Lech

2018-04-01

Lateral movement of a molecule in a biomembrane containing small compartments (0.23-μm diameter) and large ones (0.75 μm) is analyzed using a fractal description of its walk. The early time dependence of the mean square displacement varies from linear due to the contribution of ballistic motion. In small compartments, walking molecules do not have sufficient time or space to develop an asymptotic relation and the diffusion coefficient deduced from the experimental records is lower than that measured without restrictions. The model makes it possible to deduce the molecule step parameters, namely the step length and time, from data concerning confined and unrestricted diffusion coefficients. This is also possible using experimental results for sub-diffusive transport. The transition from normal to anomalous diffusion does not affect the molecule step parameters. The experimental literature data on molecular trajectories recorded at a high time resolution appear to confirm the modeled value of the mean free path length of DOPE for Brownian and anomalous diffusion. Although the step length and time give the proper values of diffusion coefficient, the DOPE speed calculated as their quotient is several orders of magnitude lower than the thermal speed. This is interpreted as a result of intermolecular interactions, as confirmed by lateral diffusion of other molecules in different membranes. The molecule step parameters are then utilized to analyze the problem of multiple visits in small compartments. The modeling of the diffusion exponent results in a smooth transition to normal diffusion on entering a large compartment, as observed in experiments.

Phase nucleation and evolution mechanisms in heterogeneous solids

NASA Astrophysics Data System (ADS)

Udupa, Anirudh

Phase nucleation and evolution is a problem of critical importance in many applications. As the length scales are reduced, it becomes increasingly important to consider interfacial and micro-structural effects that can be safely ignored at larger length scales owing to randomness. The theory of phase nucleation has been addressed usually by the classical nucleation theory, which was originally derived for single component fluid systems, after making an assumption of equilibrium. The criterion has not been rigorously derived for solids, which are far from equilibrium due to dissipation by multiple physical drivers. In this thesis, a thermodynamically sound nucleation criterion is derived for systems with multiple interacting physical phenomena and multiple dissipating mechanisms. This is done, using the tools of continuum mechanics, by determining the change in free energy upon the introduction of a new nucleus into the system. The developed theory is demonstrated to be a generalization of the classical nucleation theory (CNT). The developed theory is then applied to the problem of electromigration driven void nucleation, a serious reliability concern for the microelectronics industry. The void grows and eventually severs the line making the chip nonfunctional. There are two classes of theories at present in the electromigration literature to address the problem of void nucleation, the vacancy supersaturation theory and the entropic dissipation theory, both of which are empirical and based on intuition developed from experimental observations. When the developed theory was applied to the problem of electromigration, it was found to be consistent with the vacancy supersaturation theory, but provided the correct energetic quantity, the chemical potential, which has contribution from both the vacancy concentration as well as the hydrostatic stress. An experiment, consisting of electromigration tests on serpentine lines, was developed to validate the developed nucleation theory. The experimental results are consistent with the developed theory and show that the theory of entropic dissipation is incorrect. A diffuse-interface computational technique was then developed to simulate the problem of electromigration driven void nucleation and growth in arbitrary geometries. Experimentally known results such as Black's law, existence of the Blech length, effect of interface adhesion energy were reproduced. The simulations were also used to infer the numerical value of the nucleation criterion, based on experimental results in the literature. The problem of electromigration is the result of species diffusion due to imparted momentum from the electrons, and the resulting motion of interface is influenced by surface diffusion along the interface, bulk diffusion, and the current density. Similarly, the formation of intermetallic compounds (IMC) and the resulting interface shape in many systems is the result of limiting effects of bulk diffusion, interfacial reaction, surface energy, and surface diffusion. Thus, the dynamics and stability of the interface formed when Cu and Sn react to form the IMC compound Cu6Sn5 is explored next. This system is of significant relevance to modern microelectronic chip assemblies, where solder joints with significant Cu6Sn5 volume fraction are known to be prone to brittle fracture and shorter useful life. Prior experimental observations have shown the interface to possess either a scalloped, flat or needle shaped morphology. The governing mechanism leading to the observed shape of the interface is not clearly known, and is the focus of the present study. In research unrelated to diffusion driven phase evolution, but involving interfaces nevertheless, in the appendix, the problem of interfacial delamination in Through Silicon Vias (TSV) is studied analytically. Three-dimensional (3D) packages utilizing TSVs are seen as enablers of increased performance and "More than Moore" functionality at the present time. However, the use of TSVs introduce a set of reliability concerns, one of which is the thermo-mechanical stress caused by the mismatch in coefficient of thermal expansion (CTE) between the copper via and the surround- ing silicon. The CTE mismatch, causes high stress zones in and around the copper TSVs, which in turn impede the mobility of electrons in the regions surrounding the TSVs. Further, proximal placing of TSVs for improved electrical performance may be restricted by additional stress induced by TSV-TSV interaction. The increased stress of the region surrounding the TSV also increases the risk of interfacial delamination. In order to ensure reliable functioning of 3D chip stacks, design guidelines are necessary on the excluded "keep-out" zone where stress induced by TSVs will impede transistor functionality. Towards this end, we analytically derive, using elasticity theory, the stress field in and around a doubly periodic arrangement of TSVs subjected to a uniform thermal excursion. The model for stress is used to analytically estimate the conditions for interfacial cracks to propagate, as a function of the system geometry and material properties. (Abstract shortened by ProQuest.).

Differential Microscopic Mobility of Components within a Deep Eutectic Solvent

DOE PAGES

Wagle, Durgesh V.; Baker, Gary A.; Mamontov, Eugene

2015-07-13

From macroscopic measurements of deep eutectic solvents such as glyceline (1:2 molar ratio of choline chloride to glycerol), the long-range translational diffusion of the larger cation (choline) is known to be slower compared to that of the smaller hydrogen bond donor (glycerol). However, when the diffusion dynamics are analyzed on the subnanometer length scale, we discover that the displacements associated with the localized diffusive motions are actually larger for choline. This counterintuitive diffusive behavior can be understood as follows. The localized diffusive motions confined in the transient cage of neighbor particles, which precede the cage-breaking long-range diffusion jumps, are moremore » spatially constrained for glycerol than for choline because of the stronger hydrogen bonds the former makes with chloride anions. The implications of differential localized mobility of the constituents should be especially important for applications where deep eutectic solvents are confined on the nanometer length scale and their long-range translational diffusion is strongly inhibited (e.g., within microporous media).« less

The dynamics of oceanic fronts. I - The Gulf Stream

NASA Technical Reports Server (NTRS)

Kao, T. W.

1980-01-01

The establishment and maintenance of the mean hydrographic properties of large-scale density fronts in the upper ocean is considered. The dynamics is studied by posing an initial value problem starting with a near-surface discharge of buoyant water with a prescribed density deficit into an ambient stationary fluid of uniform density; full time dependent diffusion and Navier-Stokes equations are then used with constant eddy diffusion and viscosity coefficients, together with a constant Coriolis parameter. Scaling analysis reveals three independent scales of the problem including the radius of deformation of the inertial length, buoyancy length, and diffusive length scales. The governing equations are then suitably scaled and the resulting normalized equations are shown to depend on the Ekman number alone for problems of oceanic interest. It is concluded that the mean Gulf Stream dynamics can be interpreted in terms of a solution of the Navier-Stokes and diffusion equations, with the cross-stream circulation responsible for the maintenance of the front; this mechanism is suggested for the maintenance of the Gulf Stream dynamics.

Measuring a diffusion coefficient by single-particle tracking: statistical analysis of experimental mean squared displacement curves.

PubMed

Ernst, Dominique; Köhler, Jürgen

2013-01-21

We provide experimental results on the accuracy of diffusion coefficients obtained by a mean squared displacement (MSD) analysis of single-particle trajectories. We have recorded very long trajectories comprising more than 1.5 × 10(5) data points and decomposed these long trajectories into shorter segments providing us with ensembles of trajectories of variable lengths. This enabled a statistical analysis of the resulting MSD curves as a function of the lengths of the segments. We find that the relative error of the diffusion coefficient can be minimized by taking an optimum number of points into account for fitting the MSD curves, and that this optimum does not depend on the segment length. Yet, the magnitude of the relative error for the diffusion coefficient does, and achieving an accuracy in the order of 10% requires the recording of trajectories with about 1000 data points. Finally, we compare our results with theoretical predictions and find very good qualitative and quantitative agreement between experiment and theory.

Diffusion and scaling during early embryonic pattern formation

PubMed Central

Gregor, Thomas; Bialek, William; van Steveninck, Rob R. de Ruyter; Tank, David W.; Wieschaus, Eric F.

2005-01-01

Development of spatial patterns in multicellular organisms depends on gradients in the concentration of signaling molecules that control gene expression. In the Drosophila embryo, Bicoid (Bcd) morphogen controls cell fate along 70% of the anteroposterior axis but is translated from mRNA localized at the anterior pole. Gradients of Bcd and other morphogens are thought to arise through diffusion, but this basic assumption has never been rigorously tested in living embryos. Furthermore, because diffusion sets a relationship between length and time scales, it is hard to see how patterns of gene expression established by diffusion would scale proportionately as egg size changes during evolution. Here, we show that the motion of inert molecules through the embryo is well described by the diffusion equation on the relevant length and time scales, and that effective diffusion constants are essentially the same in closely related dipteran species with embryos of very different size. Nonetheless, patterns of gene expression in these different species scale with egg length. We show that this scaling can be traced back to scaling of the Bcd gradient itself. Our results, together with constraints imposed by the time scales of development, suggest that the mechanism for scaling is a species-specific adaptation of the Bcd lifetime. PMID:16352710

Flow rate of some pharmaceutical diluents through die-orifices relevant to mini-tableting.

PubMed

Kachrimanis, K; Petrides, M; Malamataris, S

2005-10-13

The effects of cylindrical orifice length and diameter on the flow rate of three commonly used pharmaceutical direct compression diluents (lactose, dibasic calcium phosphate dihydrate and pregelatinised starch) were investigated, besides the powder particle characteristics (particle size, aspect ratio, roundness and convexity) and the packing properties (true, bulk and tapped density). Flow rate was determined for three different sieve fractions through a series of miniature tableting dies of different orifice diameter (0.4, 0.3 and 0.2 cm) and thickness (1.5, 1.0 and 0.5 cm). It was found that flow rate decreased with the increase of the orifice length for the small diameter (0.2 cm) but for the large diameter (0.4 cm) was increased with the orifice length (die thickness). Flow rate changes with the orifice length are attributed to the flow regime (transitional arch formation) and possible alterations in the position of the free flowing zone caused by pressure gradients arising from the flow of self-entrained air, both above the entrance in the die orifice and across it. Modelling by the conventional Jones-Pilpel non-linear equation and by two machine learning algorithms (lazy learning, LL, and feed-forward back-propagation, FBP) was applied and predictive performance of the fitted models was compared. It was found that both FBP and LL algorithms have significantly higher predictive performance than the Jones-Pilpel non-linear equation, because they account both dimensions of the cylindrical die opening (diameter and length). The automatic relevance determination for FBP revealed that orifice length is the third most influential variable after the orifice diameter and particle size, followed by the bulk density, the difference between bulk and tapped densities and the particle convexity.

Structural relaxation driven increase in elastic modulus for a bulk metallic glass

DOE Office of Scientific and Technical Information (OSTI.GOV)

Arora, Harpreet Singh; Aditya, Ayyagari V.; Mukherjee, Sundeep, E-mail: sundeep.mukherjee@unt.edu

2015-01-07

The change in elastic modulus as a function of temperature was investigated for a zirconium-based bulk metallic glass. High temperature nano-indentation was done over a wide temperature range from room temperature to the glass-transition. At higher temperature, there was a transition from inhomogeneous to homogeneous deformation, with a decrease in serrated flow and an increase in creep displacement. Hardness was found to decrease, whereas elastic modulus was found to increase with temperature. The increase in elastic modulus for metallic glass at higher temperature was explained by diffusive rearrangement of atoms resulting in free volume annihilation. This is in contrast tomore » elastic modulus increase with temperature for silicate glasses due to compaction of its open three dimensional coordinated structure without any atomic diffusion.« less

High-order multipole radiation from quantum Hall states in Dirac materials

NASA Astrophysics Data System (ADS)

Gullans, Michael J.; Taylor, Jacob M.; Imamoǧlu, Ataç; Ghaemi, Pouyan; Hafezi, Mohammad

2017-06-01

We investigate the optical response of strongly disordered quantum Hall states in two-dimensional Dirac materials and find qualitatively different effects in the radiation properties of the bulk versus the edge. We show that the far-field radiation from the edge is characterized by large multipole moments (>50 ) due to the efficient transfer of angular momentum from the electrons into the scattered light. The maximum multipole transition moment is a direct measure of the coherence length of the edge states. Accessing these multipole transitions would provide new tools for optical spectroscopy and control of quantum Hall edge states. On the other hand, the far-field radiation from the bulk appears as random dipole emission with spectral properties that vary with the local disorder potential. We determine the conditions under which this bulk radiation can be used to image the disorder landscape. Such optical measurements can probe submicron-length scales over large areas and provide complementary information to scanning probe techniques. Spatially resolving this bulk radiation would serve as a novel probe of the percolation transition near half filling.

Processes for producing low cost, high efficiency silicon solar cells

DOEpatents

Rohatgi, A.; Doshi, P.; Tate, J.K.; Mejia, J.; Chen, Z.

1998-06-16

Processes which utilize rapid thermal processing (RTP) are provided for inexpensively producing high efficiency silicon solar cells. The RTP processes preserve minority carrier bulk lifetime {tau} and permit selective adjustment of the depth of the diffused regions, including emitter and back surface field (bsf), within the silicon substrate. In a first RTP process, an RTP step is utilized to simultaneously diffuse phosphorus and aluminum into the front and back surfaces, respectively, of a silicon substrate. Moreover, an in situ controlled cooling procedure preserves the carrier bulk lifetime {tau} and permits selective adjustment of the depth of the diffused regions. In a second RTP process, both simultaneous diffusion of the phosphorus and aluminum as well as annealing of the front and back contacts are accomplished during the RTP step. In a third RTP process, the RTP step accomplishes simultaneous diffusion of the phosphorus and aluminum, annealing of the contacts, and annealing of a double-layer antireflection/passivation coating SiN/SiO{sub x}. In a fourth RTP process, the process of applying front and back contacts is broken up into two separate respective steps, which enhances the efficiency of the cells, at a slight time expense. In a fifth RTP process, a second RTP step is utilized to fire and adhere the screen printed or evaporated contacts to the structure. 28 figs.

Causes and implications of suppressed vesiculation and crystallization in phenocryst embayments

NASA Astrophysics Data System (ADS)

Cashman, K. V.; Rust, A.

2016-12-01

Recent studies of crystal-hosted melt embayments have modeled water diffusion to estimate rates of magma ascent. Uncertainties in these calculations have been linked primarily to the assumed initial pressure. None of these studies, however, have addressed the conditions under which crystal-hosted clear glass channels form in samples dominated by crystal- and bubble-rich groundmass. Embayments are common in phenocrysts from the 1974 basaltic eruption of Fuego volcano. They are hosted by both plagioclase and olivine phenocrysts where rapid and spatially heterogeneous growth creates a local melt channel. Embayment shapes differ in the two phases, however, depending on the characteristic rapid growth morphologies. Embayment channels are typically 20-50 µm wide and may reach 100-200 µm in length. Interestingly, these length scales are similar to those of melt embayments in plagioclase within the dacitic Mount St. Helens. We suggest that these characteristic length scales are key to embayment preservation as clear glass. We explore two hypotheses: (1) that the space constraints of the embayment inhibit bubble nucleation and growth, or (2) that rapid decompression-driven crystal growth on all sides of the melt channel temporarily increases the melt temperature and water content (and therefore element diffusivity) above ambient. Support for the second hypothesis - that diffusion out of the melt channels is energetically more favorable than nucleation of new bubble and crystal phases - is suggested by observed diffusion profiles of melt components within the embayments. Understanding the origin of melt channels has important implications for diffusion-based studies of magma decompression. First, if the embayments are formed by rapid, syn-eruptive crystal growth, then the effective diffusion length scale must increase with time. Second, if local and temporary heating increase elemental diffusion rates, then characteristic diffusion time scales will be overestimated. By extension, we also note that similar conditions may characterize rapid growth of skeletal and hopper crystals.

Acceleration of metal-atom diffusion in electric field at metal/insulator interfaces: First-principles study

NASA Astrophysics Data System (ADS)

Nagasawa, Riki; Asayama, Yoshihiro; Nakayama, Takashi

2018-04-01

Metal-atom diffusion from metal electrodes into SiO2 in electric fields was studied using first-principles calculations. It was shown in the case without electric field that the diffusion barrier of a metal atom is mainly made of the cohesive energy of bulk metal layers, while the shape of the diffusion potential reflects the hybridization of the metal-atom state with metal-induced gap states (MIGSs) and the electron transfer between the metal atom and the electrode. We found that the metal-atom diffusion is markedly accelerated by the applied electric field, such that the diffusion barrier ϕB(E) decreases almost linearly with increasing electric field strength E. By analyzing the physical origins of the metal-atom diffusion, we derived the universal formula to estimate the diffusion barrier in the electric field, which is closely related to MIGSs.

Influence of moisture content and temperature on thermal conductivity and thermal diffusivity of rice flours

USDA-ARS?s Scientific Manuscript database

The thermal conductivity and thermal diffusivity of four types of rice flours and one type of rice protein were determine at temperatures ranging from 4.8 to 36.8 C, bulk densities 535 to 875.8 kg/m3, and moisture contents 2.6 to 16.7 percent (w.b.), using a KD2 Thermal Properties Analyzer. It was ...

Interfacial reactions between metal and gallium arsenide

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lin, J.C.; Schulz, K.J.; Hsieh, K.C.

1989-10-01

The phase formation sequence for GaAs/metal ternary diffusion couples is discussed. The diffusion path concept is introduced and is used with the phase diagram to understand interfacial reactions between GaAs and metal. The correlation between growth kinetics and interface morphology is discussed. Studies of bulk and thin film couples in two systems, GaAs/Pd and GaAs/Pt, are given to illustrate these concepts.

Microscale anechoic architecture: acoustic diffusers for ultra low power microparticle separation via traveling surface acoustic waves.

PubMed

Behrens, Jan; Langelier, Sean; Rezk, Amgad R; Lindner, Gerhard; Yeo, Leslie Y; Friend, James R

2015-01-07

We present a versatile and very low-power traveling SAW microfluidic sorting device able to displace and separate particles of different diameter in aqueous suspension; the travelling wave propagates through the fluid bulk and diffuses via a Schröder diffuser, adapted from its typical use in concert hall acoustics to be the smallest such diffuser to be suitable for microfluidics. The effective operating power range is two to three orders of magnitude less than current SAW devices, uniquely eliminating the need for amplifiers, and by using traveling waves to impart forces directly upon suspended microparticles, they can be separated by size.

A fully coupled 3D transport model in SPH for multi-species reaction-diffusion systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Adami, Stefan; Hu, X. Y.; Adams, N. A.

2011-08-23

Abstract—In this paper we present a fully generalized transport model for multiple species in complex two and threedimensional geometries. Based on previous work [1] we have extended our interfacial reaction-diffusion model to handle arbitrary numbers of species allowing for coupled reaction models. Each species is tracked independently and we consider different physics of a species with respect to the bulk phases in contact. We use our SPH model to simulate the reaction-diffusion problem on a pore-scale level of a solid oxide fuel cell (SOFC) with special emphasize on the effect of surface diffusion.

Holographic reconstruction and renormalization in asymptotically Ricci-flat spacetimes

NASA Astrophysics Data System (ADS)

Caldeira Costa, R. N.

2012-11-01

In this work we elaborate on an extension of the AdS/CFT framework to a sub-class of gravitational theories with vanishing cosmological constant. By building on earlier ideas, we construct a correspondence between Ricci-flat spacetimes admitting asymptotically hyperbolic hypersurfaces and a family of conformal field theories on a codimension two manifold at null infinity. By truncating the gravity theory to the pure gravitational sector, we find the most general spacetime asymptotics, renormalize the gravitational action, reproduce the holographic stress tensors and Ward identities of the family of CFTs and show how the asymptotics is mapped to and reconstructed from conformal field theory data. In even dimensions, the holographic Weyl anomalies identify the bulk time coordinate with the spectrum of central charges with characteristic length the bulk Planck length. Consistency with locality in the bulk time direction requires a notion of locality in this spectrum.

Effect of dead layer and strain on diffuse phase transition of PLZT relaxor thin films.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tong, S.; Narayanan, M.; Ma, B.

2011-02-01

Bulk relaxor ferroelectrics exhibit excellent permittivity compared to their thin film counterpart, although both show diffuse phase transition (DPT) behavior unlike normal ferroelectrics. To better understand the effect of dead layer and strain on the observed anomaly in the dielectric properties, we have developed relaxor PLZT (lead lanthanum zirconate titanate) thin films with different thicknesses and measured their dielectric properties as a function of temperature and frequency. The effect of dead layer on thin film permittivity has been found to be independent of temperature and frequency, and is governed by the Schottky barrier between the platinum electrode and PLZT. Themore » total strain (thermal and intrinsic) in the film majorly determines the broadening, dielectric peak and temperature shift in the relaxor ferroelectric. The Curie-Weiss type law for relaxors has been further modified to incorporate these two effects to accurately predict the DPT behavior of thin film and bulk relaxor ferroelectrics. The dielectric behavior of thin film is predicted by using the bulk dielectric data from literature in the proposed equation, which agree well with the measured dielectric behavior.« less

Discharging dynamics in an electrolytic cell

NASA Astrophysics Data System (ADS)

Feicht, Sarah E.; Frankel, Alexandra E.; Khair, Aditya S.

2016-07-01

We analyze the dynamics of a discharging electrolytic cell comprised of a binary symmetric electrolyte between two planar, parallel blocking electrodes. When a voltage is initially applied, ions in the electrolyte migrate towards the electrodes, forming electrical double layers. After the system reaches steady state and the external current decays to zero, the applied voltage is switched off and the cell discharges, with the ions eventually returning to a uniform spatial concentration. At voltages on the order of the thermal voltage VT=kBT /q ≃25 mV, where kB is Boltzmann's constant, T is temperature, and q is the charge of a proton, experiments on surfactant-doped nonpolar fluids observe that the temporal evolution of the external current during charging and discharging is not symmetric [V. Novotny and M. A. Hopper, J. Electrochem. Soc. 126, 925 (1979), 10.1149/1.2129195; P. Kornilovitch and Y. Jeon, J. Appl. Phys. 109, 064509 (2011), 10.1063/1.3554445]. In fact, at sufficiently large voltages (several VT), the current during discharging is no longer monotonic: it displays a "reverse peak" before decaying in magnitude to zero. We analyze the dynamics of discharging by solving the Poisson-Nernst-Planck equations governing ion transport via asymptotic and numerical techniques in three regimes. First, in the "linear regime" when the applied voltage V is formally much less than VT, the charging and discharging currents are antisymmetric in time; however, the potential and charge density profiles during charging and discharging are asymmetric. The current evolution is on the R C timescale of the cell, λDL /D , where L is the width of the cell, D is the diffusivity of ions, and λD is the Debye length. Second, in the (experimentally relevant) thin-double-layer limit ɛ =λD/L ≪1 , there is a "weakly nonlinear" regime defined by VT≲V ≲VTln(1 /ɛ ) , where the bulk salt concentration is uniform; thus the R C timescale of the evolution of the current magnitude persists. However, nonlinear, voltage-dependent, capacitance of the double layer is responsible for a break in temporal antisymmetry of the charging and discharging currents. Third, the reverse peak in the discharging current develops in a "strongly nonlinear" regime V ≳VTln(1 /ɛ ) , driven by neutral salt adsorption into the double layers and consequent bulk depletion during charging. The strongly nonlinear regime features current evolution over three timescales. The current decays in magnitude on the double layer relaxation timescale, λD2/D ; then grows exponentially in time towards the reverse peak on the diffusion timescale, L2/D , indicating that the reverse peak is the results of fast diffusion of ions from the double layer layer to the bulk. Following the reverse peak, the current decays exponentially to zero on the R C timescale. Notably, the current at the reverse peak and the time of the reverse peak saturate at large voltages V ≫VTln(1 /ɛ ) . We provide semi-analytic expressions for the saturated reverse peak time and current, which can be used to infer charge carrier diffusivity and concentration from experiments.

Calibration-free concentration analysis for an analyte prone to self-association.

PubMed

Imamura, Hiroshi; Honda, Shinya

2017-01-01

Calibration-free concentration analysis (CFCA) based on surface plasmon resonance uses the diffusion coefficient of an analyte to determine the concentration of that analyte in a bulk solution. In general, CFCA is avoided when investigating analytes prone to self-association, as the heterogeneous diffusion coefficient results in a loss of precision. The derivation for self-association of the analyte was presented here. By using the diffusion coefficient for the monomeric state, CFCA provides the lowest possible concentration even though the analyte is self-associated. Copyright © 2016 Elsevier Inc. All rights reserved.

Confinement and the Glass Transition Temperature in Supported Polymer Films: Molecular Weight, Repeat Unit Modification, and Cooperativity Length Scale Investigations

NASA Astrophysics Data System (ADS)

Mundra, Manish K.

2005-03-01

It is well known that the glass transition temperatures, Tgs, of supported polystyrene (PS) films decrease dramatically with decreasing film thickness below 60-80 nm. However, a detailed understanding of the cause of this effect is lacking. We have investigated the impact of several parameters, including polymer molecular weight (MW), repeat unit structure, and the length scale of cooperatively rearranging regions in bulk. There is no significant effect of PS MW on the Tg-confinement effect over a range of 5,000 to 3,000,000 g/mol. In contrast, the strength of the Tg reduction and the onset of the confinement effect increase dramatically upon changing the polymer from PS to poly(4-tert-butylstyrene) (PTBS), with PTBS exhibiting a Tg reduction relative to bulk at a thickness of 300-400 nm. PTBS also shows a Tg reduction relative to bulk of 47 K in a 21-nm-thick film, more than twice that observed in a PS film of identical thickness. Characterization of the length scale of cooperatively rearranging regions has been done by differential scanning calorimetry but reveals at best a limited correlation with the confinement effect.

Fast oxygen diffusion in bismuth oxide probed by quasielastic neutron scattering

DOE PAGES

Mamontov, Eugene

2016-09-24

In this paper, we present the first, to our knowledge, study of solid state oxygen translational diffusion by quasielastic neutron scattering. Such studies in the past might have been precluded by relatively low diffusivities of oxygen anions in the temperature range amenable to neutron scattering experiments. To explore the potential of the quasielastic scattering technique, which can deduce atomic diffusion jump length of oxygen anions through the momentum transfer dependence of the scattering signal, we have selected the fastest known oxygen conductor, bismuth oxide. Finally, we have found the oxygen anion jump length in excellent agreement with the nearest oxygen-vacancymore » distance in the anion sublattice of the fluorite-related structure of bismuth oxide.« less

Approximation of effective moisture-diffusion coefficient to characterize performance of a barrier coating

NASA Astrophysics Data System (ADS)

Nagai, Shingo

2013-11-01

We report estimation of the effective diffusion coefficient of moisture through a barrier coating to develop an encapsulation technology for the thin-film electronics industry. This investigation targeted a silicon oxide (SiOx) film that was deposited on a plastic substrate by a large-process-area web coater. Using the finite difference method based on diffusion theory, our estimation of the effective diffusion coefficient of a SiOx film corresponded to that of bulk glass that was previously reported. This result suggested that the low diffusivities of barrier films can be obtained on a mass-production level in the factory. In this investigation, experimental observations and mathematical confirmation revealed the limit of the water vapor transmission rate on the single barrier coating.

Effects of alkyl chain length and substituent pattern of fullerene bis-adducts on film structures and photovoltaic properties of bulk heterojunction solar cells.

PubMed

Tao, Ran; Umeyama, Tomokazu; Kurotobi, Kei; Imahori, Hiroshi

2014-10-08

A series of alkoxycarbonyl-substituted dihydronaphthyl-based [60]fullerene bis-adduct derivatives (denoted as C2BA, C4BA, and C6BA with the alkyl chain of ethyl, n-butyl, and n-hexyl, respectively) have been synthesized to investigate the effects of alkyl chain length and substituent pattern of fullerene bis-adducts on the film structures and photovoltaic properties of bulk heterojunction polymer solar cells. The shorter alkyl chain length caused lower solubility of the fullerene bis-adducts (C6BA > C4BA > C2BA), thereby resulting in the increased separation difficulty of respective bis-adduct isomers. The device performance based on poly(3-hexylthiophene) (P3HT) and the fullerene bis-adduct regioisomer mixtures was enhanced by shortening the alkyl chain length. When using the regioisomerically separated fullerene bis-adducts, the devices based on trans-2 and a mixture of trans-4 and e of C4BA exhibited the highest power conversion efficiencies of ca. 2.4%, which are considerably higher than those of the C6BA counterparts (ca. 1.4%) and the C4BA regioisomer mixture (1.10%). The film morphologies as well as electron mobilities of the P3HT:bis-adduct blend films were found to affect the photovoltaic properties considerably. These results reveal that the alkyl chain length and substituent pattern of fullerene bis-adducts significantly influence the photovoltaic properties as well as the film structures of bulk heterojunction solar cells.

On the Maxwell-Stefan approach to diffusion: a general resolution in the transient regime for one-dimensional systems.

PubMed

Leonardi, Erminia; Angeli, Celestino

2010-01-14

The diffusion process in a multicomponent system can be formulated in a general form by the generalized Maxwell-Stefan equations. This formulation is able to describe the diffusion process in different systems, such as, for instance, bulk diffusion (in the gas, liquid, and solid phase) and diffusion in microporous materials (membranes, zeolites, nanotubes, etc.). The Maxwell-Stefan equations can be solved analytically (only in special cases) or by numerical approaches. Different numerical strategies have been previously presented, but the number of diffusing species is normally restricted, with only few exceptions, to three in bulk diffusion and to two in microporous systems, unless simplifications of the Maxwell-Stefan equations are considered. In the literature, a large effort has been devoted to the derivation of the analytic expression of the elements of the Fick-like diffusion matrix and therefore to the symbolic inversion of a square matrix with dimensions n x n (n being the number of independent components). This step, which can be easily performed for n = 2 and remains reasonable for n = 3, becomes rapidly very complex in problems with a large number of components. This paper addresses the problem of the numerical resolution of the Maxwell-Stefan equations in the transient regime for a one-dimensional system with a generic number of components, avoiding the definition of the analytic expression of the elements of the Fick-like diffusion matrix. To this aim, two approaches have been implemented in a computational code; the first is the simple finite difference second-order accurate in time Crank-Nicolson scheme for which the full mathematical derivation and the relevant final equations are reported. The second is based on the more accurate backward differentiation formulas, BDF, or Gear's method (Shampine, L. F. ; Gear, C. W. SIAM Rev. 1979, 21, 1.), as implemented in the Livermore solver for ordinary differential equations, LSODE (Hindmarsh, A. C. Serial Fortran Solvers for ODE Initial Value Problems, Technical Report; https://computation.llnl.gov/casc/odepack/odepack_ home.html (2006).). Both methods have been applied to a series of specific problems, such as bulk diffusion of acetone and methanol through stagnant air, uptake of two components on a microporous material in a model system, and permeation across a microporous membrane in model systems, both with the aim to validate the method and to add new information to the comprehension of the peculiar behavior of these systems. The approach is validated by comparison with different published results and with analytic expressions for the steady-state concentration profiles or fluxes in particular systems. The possibility to treat a generic number of components (the limitation being essentially the computational power) is also tested, and results are reported on the permeation of a five component mixture through a membrane in a model system. It is worth noticing that the algorithm here reported can be applied also to the Fick formulation of the diffusion problem with concentration-dependent diffusion coefficients.

A facile strategy to design zeolite L crystals with tunable morphology and surface architecture.

PubMed

Lupulescu, Alexandra I; Kumar, Manjesh; Rimer, Jeffrey D

2013-05-01

Tailoring the anisotropic growth rates of materials to achieve desired structural outcomes is a pervasive challenge in synthetic crystallization. Here we discuss a method to selectively control the growth of zeolite crystals, which are used extensively in a wide range of industrial applications. This facile method cooperatively tunes crystal properties, such as morphology and surface architecture, through the use of inexpensive, commercially available chemicals with specificity for binding to crystallographic surfaces and mediating anisotropic growth. We examined over 30 molecules as potential zeolite growth modifiers (ZGMs) of zeolite L (LTL type) crystallization. ZGM efficacy was quantified through a combination of macroscopic (bulk) and microscopic (surface) investigations that identified modifiers capable of dramatically altering the cylindrical morphology of LTL crystals. We demonstrate an ability to tailor properties critical to zeolite performance, such as external porous surface area, crystal shape, and pore length, which can enhance sorbate accessibility to LTL pores, tune the supramolecular organization of guest-host composites, and minimize the diffusion path length, respectively. We report that a synergistic combination of ZGMs and the judicious adjustment of synthesis parameters produce LTL crystals with unique surface features, and a range of length-to-diameter aspect ratios spanning 3 orders of magnitude. A systematic examination of different ZGM structures and molecular compositions (i.e., hydrophobicity and binding moieties) reveal interesting physicochemical properties governing their efficacy and specificity. Results of this study suggest this versatile strategy may prove applicable for a host of framework types to produce unrivaled materials that have eluded more conventional techniques.

Solvent annealing of perovskite-induced crystal growth for photovoltaic-device efficiency enhancement

DOE PAGES

Xiao, Zhengguo; Dong, Qingfeng; Bi, Cheng; ...

2014-08-26

Solvent-annealing is found to be an effective method to increase the grain size and carrier diffusion lengths of trihalide perovskite materials. Thus, the carrier diffusion length of MAPbI 3 is increased to over 1 μm. The efficiency remains above 14.5% when the MAPbI 3 thickness changes from 250 nm to 1 μm, with the highest efficiency reaching 15.6%.

Nanoscopic diffusion studies on III-V compound semiconductor structures: Experiment and theory

NASA Astrophysics Data System (ADS)

Gonzalez Debs, Mariam

The electronic structure of multilayer semiconductor heterostructures is affected by the detailed compositional profiles throughout the structure and at critical interfaces. The extent of interdiffusion across these interfaces places limits on both the processing time and temperatures for many applications based on the resultant compositional profile and associated electronic structure. Atomic and phenomenological methods were used in this work through the combination of experiment and theory to understand the nanoscopic mechanisms in complex heterostructures. Two principal studies were conducted. Tin diffusion in GaAs was studied by fitting complex experimental diffusion profiles to a phenomenological model which involved the diffusion of substitutional and interstitial dopant atoms. A methodology was developed combining both the atomistic model and the use of key features within these experimentally-obtained diffusion profiles to determine meaningful values of the transport and defect reaction rate parameters. Interdiffusion across AlSb/GaSb multi-quantum well interfaces was also studied. The chemical diffusion coefficient characterizing the AlSb/GaSb diffusion couple was quantitatively determined by fitting the observed photoluminescence (PL) peak shifts to the solution of the Schrodinger equation using a potential derived from the solution of the diffusion equation to quantify the interband transition energy shifts. First-principles calculations implementing Density Functional Theory were performed to study the thermochemistry of point defects as a function of local environment, allowing a direct comparison of interfacial and bulk diffusion phenomena within these nanoscopic structures. Significant differences were observed in the Ga and Al vacancy formation energies at the AlSb/GaSb interface when compared to bulk AlSb and GaSb with the largest change found for Al vacancies. The AlSb/GaSb structures were further studied using positron annihilation spectroscopy (PAS) to investigate the role of vacancies in the interdiffusion of Al and Ga in the superlattices. The PL and PAS experimental techniques together with the phenomenological and atomistic modeling allowed for the determination of the underlying mass transport mechanisms at the nanoscale.

Radiation defect dynamics in Si at room temperature studied by pulsed ion beams

NASA Astrophysics Data System (ADS)

Wallace, J. B.; Charnvanichborikarn, S.; Bayu Aji, L. B.; Myers, M. T.; Shao, L.; Kucheyev, S. O.

2015-10-01

The evolution of radiation defects after the thermalization of collision cascades often plays the dominant role in the formation of stable radiation disorder in crystalline solids of interest to electronics and nuclear materials applications. Here, we explore a pulsed-ion-beam method to study defect interaction dynamics in Si crystals bombarded at room temperature with 500 keV Ne, Ar, Kr, and Xe ions. The effective time constant of defect interaction is measured directly by studying the dependence of lattice disorder, monitored by ion channeling, on the passive part of the beam duty cycle. The effective defect diffusion length is revealed by the dependence of damage on the active part of the beam duty cycle. Results show that the defect relaxation behavior obeys a second order kinetic process for all the cases studied, with a time constant in the range of ˜4-13 ms and a diffusion length of ˜15-50 nm. Both radiation dynamics parameters (the time constant and diffusion length) are essentially independent of the maximum instantaneous dose rate, total ion dose, and dopant concentration within the ranges studied. However, both the time constant and diffusion length increase with increasing ion mass. This demonstrates that the density of collision cascades influences not only defect production and annealing efficiencies but also the defect interaction dynamics.

Bulk and edge spin transport in topological magnon insulators

NASA Astrophysics Data System (ADS)

Rückriegel, Andreas; Brataas, Arne; Duine, Rembert A.

2018-02-01

We investigate the spin transport properties of a topological magnon insulator, a magnetic insulator characterized by topologically nontrivial bulk magnon bands and protected magnon edge modes located in the bulk band gaps. Employing the Landau-Lifshitz-Gilbert phenomenology, we calculate the spin current driven through a normal metal |topological magnon insulator |normal metal heterostructure by a spin accumulation imbalance between the metals, with and without random lattice defects. We show that bulk and edge transport are characterized by different length scales. This results in a characteristic system size where the magnon transport crosses over from being bulk dominated for small systems to edge dominated for larger systems. These findings are generic and relevant for topological transport in systems of nonconserved bosons.

A severe artifact in simulation of liquid water using a long cut-off length: Appearance of a strange layer structure

NASA Astrophysics Data System (ADS)

Yonetani, Yoshiteru

2005-04-01

We report that a severe artifact appeared in molecular dynamics simulation of bulk water using the long cut-off length 18 Å. Our result shows that increasing the cut-off length does not always improve the simulation result. Moreover, the use of the long cut-off length can lead to a spurious result. It is suggested that the simulation of solvated biomolecules using such a long cut-off length, which has been often performed, may contain an unexpected artifact.

Kinetics of Surface-Mediated Fibrillization of Amyloid-β (12-28) Peptides.

PubMed

Lin, Yi-Chih; Li, Chen; Fakhraai, Zahra

2018-04-17

Surfaces or interfaces are considered to be key factors in facilitating the formation of amyloid fibrils under physiological conditions. In this report, we study the kinetics of the surface-mediated fibrillization (SMF) of an amyloid-β fragment (Aβ 12-28 ) on mica. We employ a spin-coating-based drying procedure to control the exposure time of the substrate to a low-concentration peptide solution and then monitor the fibril growth as a function of time via atomic force microscopy (AFM). The evolution of surface-mediated fibril growth is quantitatively characterized in terms of the length histogram of imaged fibrils and their surface concentration. A two-dimensional (2D) kinetic model is proposed to numerically simulate the length evolution of surface-mediated fibrils by assuming a diffusion-limited aggregation (DLA) process along with size-dependent rate constants. We find that both monomer and fibril diffusion on the surface are required to obtain length histograms as a function of time that resemble those observed in experiments. The best-fit simulated data can accurately describe the key features of experimental length histograms and suggests that the mobility of loosely bound amyloid species is crucial in regulating the kinetics of SMF. We determine that the mobility exponent for the size dependence of the DLA rate constants is α = 0.55 ± 0.05, which suggests that the diffusion of loosely bound surface fibrils roughly depends on the inverse of the square root of their size. These studies elucidate the influence of deposition rate and surface diffusion on the formation of amyloid fibrils through SMF. The method used here can be broadly adopted to study the diffusion and aggregation of peptides or proteins on various surfaces to investigate the role of chemical interactions in two-dimensional fibril formation and diffusion.

Solutions for the diurnally forced advection-diffusion equation to estimate bulk fluid velocity and diffusivity in streambeds from temperature time series

Treesearch

Charles H. Luce; Daniele Tonina; Frank Gariglio; Ralph Applebee

2013-01-01

Work over the last decade has documented methods for estimating fluxes between streams and streambeds from time series of temperature at two depths in the streambed. We present substantial extension to the existing theory and practice of using temperature time series to estimate streambed water fluxes and thermal properties, including (1) a new explicit analytical...

Unsteady Crystal Growth Due to Step-Bunch Cascading

NASA Technical Reports Server (NTRS)

Vekilov, Peter G.; Lin, Hong; Rosenberger, Franz

1997-01-01

Based on our experimental findings of growth rate fluctuations during the crystallization of the protein lysozym, we have developed a numerical model that combines diffusion in the bulk of a solution with diffusive transport to microscopic growth steps that propagate on a finite crystal facet. Nonlinearities in layer growth kinetics arising from step interaction by bulk and surface diffusion, and from step generation by surface nucleation, are taken into account. On evaluation of the model with properties characteristic for the solute transport, and the generation and propagation of steps in the lysozyme system, growth rate fluctuations of the same magnitude and characteristic time, as in the experiments, are obtained. The fluctuation time scale is large compared to that of step generation. Variations of the governing parameters of the model reveal that both the nonlinearity in step kinetics and mixed transport-kinetics control of the crystallization process are necessary conditions for the fluctuations. On a microscopic scale, the fluctuations are associated with a morphological instability of the vicinal face, in which a step bunch triggers a cascade of new step bunches through the microscopic interfacial supersaturation distribution.

Adsorption-desorption mechanism of phosphate by immobilized nano-sized magnetite layer: interface and bulk interactions.

PubMed

Zach-Maor, Adva; Semiat, Raphael; Shemer, Hilla

2011-11-15

Phosphate adsorption mechanism by a homogenous porous layer of nano-sized magnetite particles immobilized onto granular activated carbon (nFe-GAC) was studied for both interface and bulk structures. X-ray Photoelectron Spectroscopy (XPS) analysis revealed phosphate bonding to the nFe-GAC predominantly through bidentate surface complexes. It was established that phosphate was adsorbed to the magnetite surface mainly via ligand exchange mechanism. Initially, phosphate was adsorbed by the active sites on the magnetite surface, after which it diffused into the interior of the nano-magnetite layer, as indicated by intraparticle diffusion model. This diffusion process continues regardless of interface interactions, revealing some of the outer magnetite binding sites for further phosphate uptake. Desorption, using NaOH solution, was found to be predominantly a surface reaction, at which hydroxyl ions replace the adsorbed phosphate ions only at the surface outer biding sites. Five successive fix-bed adsorption/regeneration cycles were successfully applied, without significant reduction in the nFe-GAC adsorption capacity and at high regeneration efficiency. Copyright © 2011 Elsevier Inc. All rights reserved.

Temperature- and composition-dependent hydrogen diffusivity in palladium from statistically-averaged molecular dynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhou, Xiaowang; Heo, Tae Wook; Wood, Brandon C.

Solid-state hydrogen storage materials undergo complex phase transformations whose kinetics is often limited by hydrogen diffusion. Among metal hydrides, palladium hydride undergoes a diffusional phase transformation upon hydrogen uptake, during which the hydrogen diffusivity varies with hydrogen composition and temperature. Here we perform robust statistically-averaged molecular dynamics simulations to obtain a well-converged analytical expression for hydrogen diffusivity in bulk palladium that is valid throughout all stages of the reaction. Our studies confirm significant dependence of the diffusivity on composition and temperature that elucidate key trends in the available experimental measurements. Whereas at low hydrogen compositions, a single process dominates, atmore » high hydrogen compositions, diffusion is found to exhibit behavior consistent with multiple hopping barriers. Further analysis, supported by nudged elastic band computations, suggests that the multi-barrier diffusion can be interpreted as two distinct mechanisms corresponding to hydrogen-rich and hydrogen-poor local environments.« less

Temperature- and composition-dependent hydrogen diffusivity in palladium from statistically-averaged molecular dynamics

DOE PAGES

Zhou, Xiaowang; Heo, Tae Wook; Wood, Brandon C.; ...

2018-03-09

Solid-state hydrogen storage materials undergo complex phase transformations whose kinetics is often limited by hydrogen diffusion. Among metal hydrides, palladium hydride undergoes a diffusional phase transformation upon hydrogen uptake, during which the hydrogen diffusivity varies with hydrogen composition and temperature. Here we perform robust statistically-averaged molecular dynamics simulations to obtain a well-converged analytical expression for hydrogen diffusivity in bulk palladium that is valid throughout all stages of the reaction. Our studies confirm significant dependence of the diffusivity on composition and temperature that elucidate key trends in the available experimental measurements. Whereas at low hydrogen compositions, a single process dominates, atmore » high hydrogen compositions, diffusion is found to exhibit behavior consistent with multiple hopping barriers. Further analysis, supported by nudged elastic band computations, suggests that the multi-barrier diffusion can be interpreted as two distinct mechanisms corresponding to hydrogen-rich and hydrogen-poor local environments.« less

Modulation of Crystal Surface and Lattice by Doping: Achieving Ultrafast Metal-Ion Insertion in Anatase TiO2.

PubMed

Wang, Hsin-Yi; Chen, Han-Yi; Hsu, Ying-Ya; Stimming, Ulrich; Chen, Hao Ming; Liu, Bin

2016-10-26

We report that an ultrafast kinetics of reversible metal-ion insertion can be realized in anatase titanium dioxide (TiO 2 ). Niobium ions (Nb 5+ ) were carefully chosen to dope and drive anatase TiO 2 into very thin nanosheets standing perpendicularly onto transparent conductive electrode (TCE) and simultaneously construct TiO 2 with an ion-conducting surface together with expanded ion diffusion channels, which enabled ultrafast metal ions to diffuse across the electrolyte/solid interface and into the bulk of TiO 2 . To demonstrate the superior metal-ion insertion rate, the electrochromic features induced by ion intercalation were examined, which exhibited the best color switching speed of 4.82 s for coloration and 0.91 s for bleaching among all reported nanosized TiO 2 devices. When performed as the anode for the secondary battery, the modified TiO 2 was capable to deliver a highly reversible capacity of 61.2 mAh/g at an ultrahigh specific current rate of 60 C (10.2 A/g). This fast metal-ion insertion behavior was systematically investigated by the well-controlled electrochemical approaches, which quantitatively revealed both the enhanced surface kinetics and bulk ion diffusion rate. Our study could provide a facile methodology to modulate the ion diffusion kinetics for metal oxides.

Combined effects of the drug distribution and mucus diffusion properties of self-microemulsifying drug delivery systems on the oral absorption of fenofibrate.

PubMed

Sunazuka, Yushi; Ueda, Keisuke; Higashi, Kenjirou; Tanaka, Yusuke; Moribe, Kunikazu

2018-05-24

We present the absorption improvement mechanism of fenofibrate (FFB), a Biopharmaceutics Classification System (BCS) class II drug, from self-microemulsifying drug delivery systems (SMEDDS), centered on improving the diffusion of FFB through the unstirred water layer (UWL). Four SMEDDS formulations containing Labrafac™ lipophile WL 1349 (WL1349) or Labrafil ® M 1944CS (M1944) oils and NIKKOL HCO-40 (HCO40) or NIKKOL HCO-60 (HCO60) surfactants were prepared. Every SMEDDS formulation formed microemulsion droplets of approximately 30 nm. In vitro tests showed that the microemulsion droplets containing M1944 had relatively small FFB solubilization capacities, causing larger amounts of FFB to be dissolved in the bulk water phase, compared to the droplets containing WL1349. The diffusivity of the microemulsion droplets through the mucin solution layer was enhanced when using HCO40 compared to HCO60. The oral absorption in rats was the highest when using the SMEDDS formulation containing M1944 and HCO40. High FFB distribution in the bulk water phase and fast diffusion of microemulsion droplets through the mucus layer contributed to the efficient delivery of FFB molecules through the UWL to the epithelial cells, leading to enhanced FFB absorption. Copyright © 2018 Elsevier B.V. All rights reserved.

TIME-DOMAIN METHODS FOR DIFFUSIVE TRANSPORT IN SOFT MATTER

PubMed Central

Fricks, John; Yao, Lingxing; Elston, Timothy C.; Gregory Forest, And M.

2015-01-01

Passive microrheology [12] utilizes measurements of noisy, entropic fluctuations (i.e., diffusive properties) of micron-scale spheres in soft matter to infer bulk frequency-dependent loss and storage moduli. Here, we are concerned exclusively with diffusion of Brownian particles in viscoelastic media, for which the Mason-Weitz theoretical-experimental protocol is ideal, and the more challenging inference of bulk viscoelastic moduli is decoupled. The diffusive theory begins with a generalized Langevin equation (GLE) with a memory drag law specified by a kernel [7, 16, 22, 23]. We start with a discrete formulation of the GLE as an autoregressive stochastic process governing microbead paths measured by particle tracking. For the inverse problem (recovery of the memory kernel from experimental data) we apply time series analysis (maximum likelihood estimators via the Kalman filter) directly to bead position data, an alternative to formulas based on mean-squared displacement statistics in frequency space. For direct modeling, we present statistically exact GLE algorithms for individual particle paths as well as statistical correlations for displacement and velocity. Our time-domain methods rest upon a generalization of well-known results for a single-mode exponential kernel [1, 7, 22, 23] to an arbitrary M-mode exponential series, for which the GLE is transformed to a vector Ornstein-Uhlenbeck process. PMID:26412904

Revisited reaction-diffusion model of thermal desorption spectroscopy experiments on hydrogen retention in material

DOE Office of Scientific and Technical Information (OSTI.GOV)

Guterl, Jerome, E-mail: jguterl@ucsd.edu; Smirnov, R. D.; Krasheninnikov, S. I.

Desorption phase of thermal desorption spectroscopy (TDS) experiments performed on tungsten samples exposed to flux of hydrogen isotopes in fusion relevant conditions is analyzed using a reaction-diffusion model describing hydrogen retention in material bulk. Two regimes of hydrogen desorption are identified depending on whether hydrogen trapping rate is faster than hydrogen diffusion rate in material during TDS experiments. In both regimes, a majority of hydrogen released from material defects is immediately outgassed instead of diffusing deeply in material bulk when the evolution of hydrogen concentration in material is quasi-static, which is the case during TDS experiments performed with tungsten samplesmore » exposed to flux of hydrogen isotopes in fusion related conditions. In this context, analytical expressions of the hydrogen outgassing flux as a function of the material temperature are obtained with sufficient accuracy to describe main features of thermal desorption spectra (TDSP). These expressions are then used to highlight how characteristic temperatures of TDSP depend on hydrogen retention parameters, such as trap concentration or activation energy of detrapping processes. The use of Arrhenius plots to characterize retention processes is then revisited when hydrogen trapping takes place during TDS experiments. Retention processes are also characterized using the shape of desorption peaks in TDSP, and it is shown that diffusion of hydrogen in material during TDS experiment can induce long desorption tails visible aside desorption peaks at high temperature in TDSP. These desorption tails can be used to estimate activation energy of diffusion of hydrogen in material.« less

Fabrication and analysis of cylindrical diffusing optical fiber probe for photodynamic therapy in cancer treatment

NASA Astrophysics Data System (ADS)

Park, Gaye; Lee, HyeYeon; Cho, HyungSu; Kim, DaeYoung; Han, JaeWan; Ouh, ChiHwan; Jung, ChangHyun

2018-02-01

The treatment using photodynamic therapy (PDT) among cancer treatment methods shows remedial value in various cancers. The optical fiber probe infiltrates into affected parts of the tissues that are difficult to access, such as pancreatic cancer, carcinoma of extrahepatic bile duct, prostate cancer, and bladder cancer by using endoscopic retrograde cholangiopancreatography (ERCP) and endoscopic ultrasonography (EUS) with various types of diffusing tips. In this study, we developed cylindrical diffusing optical fiber probe (CDOFP) for PDT, manufactured ball-shaped end which is easily infiltrated into tissues with diffusing length ranging from 10mm to 40mm through precision laser processing, and conducted beam profile characterization of manufactured CDOFP. Also, chemical reaction between photo-sensitizer and laser in PDT is important, and hence the thermal effect in tissues as per diffusing length of probe was also studied as it was used in a recent study.

Diffusion weighted imaging: a comprehensive evaluation of a fast spin echo DWI sequence with BLADE (PROPELLER) k-space sampling at 3 T, using a 32-channel head coil in acute brain ischemia.

PubMed

Attenberger, Ulrike I; Runge, Val M; Stemmer, Alto; Williams, Kenneth D; Naul, L Gill; Michaely, Henrik J; Schoenberg, Stefan O; Reiser, Maximilian F; Wintersperger, Bernd J

2009-10-01

To evaluate the signal-to-noise ratio (SNR) and diagnostic quality of diffusion weighted imaging (DWI) using a fast spin echo (FSE) sequence with BLADE k-space trajectory at 3 T in combination with a 32-channel head coil. The scan was compared with a standard spin echo (SE) echo-planar imaging (EPI) DWI and a high resolution SE EPI DWI sequence. Fourteen patients with acute brain ischemia were included in this Institutional Review Board approved study. All patients were evaluated with 3 different image sequences, using a 3 T scanner and a 32-channel head coil: (a) a standard SE EPI DWI (matrix size 192 x 192), (b) a high resolution SE EPI DWI (matrix size of 256 x 256) and (c) a FSE DWI BLADE (matrix size 192 x 192). The SNR of the 3 scans was compared in 10 healthy volunteers by a paired student t test. Image quality was evaluated with 4 dedicated questions in a blinded read: (1) The scans were ranked in terms of bulk susceptibility artifact. (2) The scan preference for diagnosis of any diffusion abnormality that might occur and (3) the preference for visualization of the diffusion abnormality actually present was determined. (4) The influence of bulk susceptibility on image evaluation for the diffusion abnormality present was assessed. For visualization of the diffusion abnormality present, BLADE DWI was the scan sequence preferred most by both readers (reader 1: 41.7%, reader 2: 35.7%). For visualization of any diffusion abnormality present, BLADE DWI was the preferred scan in 13 of 14 cases for reader 1 (93%) and in 11 of 14 cases for reader 2 (78.6%). No high resolution SE EPI DWI scan was rated best by reader 1. Reader 2 rated the high resolution SE EPI DWI scan superior in only 1 of 56 judgments. The standard EPI DWI sequence (21.8 +/- 5.3) had in comparison to the high resolution EPI DWI (11.9 +/- 2.6) and the BLADE DWI scans (11.3 +/- 3.8) significantly higher SNR mean values. Our preliminary data demonstrates the feasibility of a FSE EPI DWI scan with radial-like k-space sampling, using a 32-channel coil at 3 T in acute brain ischemia. The BLADE DWI was the preferred scan for the detection of acute diffusion abnormalities because of the lack of bulk susceptibility artifacts.

Influence of annealing temperature on the Dy diffusion process in NdFeB magnets

NASA Astrophysics Data System (ADS)

Hu, Sheng-qing; Peng, Kun; Chen, Hong

2017-03-01

Sintered NdFeB magnets were coated with a layer of Dy metal using electron beam evaporation method and then annealed at various temperatures to investigate the temperature dependence of Dy diffusion process in NdFeB magnets. A Dy-rich phase was observed along the grain boundaries after the grain boundary diffusion process, the diffusion coefficients of various temperatures were obtained, the diffusion coefficients of Dy along the grain boundaries at 800 °C and 900 °C were determined to be 9.8×10-8 cm2 s-1 and 2.4×10-7 cm2 s-1, respectively. The diffusion length depended on the annealing temperature and the maximum diffusion length of approximately 1.8 mm and 3.0 mm can be obtained after annealing at 800 °C and 900 °C for 8 h. Higher diffusion temperature results in the diffusion not only along the grain boundaries but also into grains and then decrease in magnetic properties. The optimum annealing conditions can be determined as 900 °C for 8 h. The coercivity was improved from 1040 kA/m to 1450 kA/m and its magnetization has no significant reduction after the grain boundary diffusion process at the optimum annealing conditions.

Quantifying Mass Transfer Processes in Groundwater as a Function of Molecular Structure Variation for Multicomponent NAPL Sources

NASA Astrophysics Data System (ADS)

Abbott, J. B., III; Tick, G. R.; Greenberg, R. R.; Carroll, K. C.

2017-12-01

The remediation of nonaqueous liquid (NAPL) contamination sources in groundwater has been shown to be challenging and have limited success in the field. The presence of multicomponent NAPL sources further complicates the remediation due to variability of mass-transfer (dissolution) behavior as a result of compositional and molecular structure variations between the different compounds within the NAPL phase. This study investigates the effects of the contaminant of concern (COC) composition and the bulk-NAPL components molecular structure (i.e. carbon chain length, aliphatic and aromatic) on dissolution and aqueous phase concentrations in groundwater. The specific COCs tested include trichloroethene (TCE), toluene (TOL), and perfluorooctanoic acid (PFOA). Each COC was tested in a series of binary batch experiments using insoluble bulk NAPL including n-hexane (HEX), n-decane (DEC), and n-hexadecane (HEXDEC). These equilibrium batch tests were performed to understand how different carbon-chain-length (NAPL) systems affect resulting COC aqueous phase concentrations. The experiments were conducted with four different COC mole fractions mixed within the bulk-NAPL derivatives (0.1:0.9, 0.05:0.95, 0.01:0.99, 0.001:0.999). Raoult's Law was used to assess the relative ideality of the mass transfer processes for each binary equilibrium dissolution experiment. Preliminary results indicate that as mole fraction of the COC decreases (composition effects), greater deviance from dissolution ideality occurs. It was also shown that greater variation in molecular structure (i.e. greater carbon chain length of bulk-NAPL with COC and aromatic COC presence) exhibited greater dissolution nonideality via Raoult's Law analysis. For instance, TOL (aromatic structure) showed greater nonideality than TCE (aliphatic structure) in the presence of the different bulk-NAPL derivatives (i.e. of various aliphatic carbon chains lengths). The results suggest that the prediction of aqueous phase concentration, from complex multicomponent NAPL sources, is highly dependent upon both composition and molecular structure variations of COC-NAPL mixtures, and such impacts should be taken into account when designing and evaluating a remediation strategy and/or predicting COC concentrations from a source zone region.

Electrolyte transport in neutral polymer gels embedded with charged inclusions

NASA Astrophysics Data System (ADS)

Hill, Reghan

2005-11-01

Ion permeable membranes are the basis of a variety of molecular separation technologies, including ion exchange, gel electrophoresis and dialysis. This work presents a theoretical model of electrolyte transport in membranes comprised of a continuous polymer gel embedded with charged spherical inclusions, e.g., biological cells and synthetic colloids. The microstructure mimics immobilized cell cultures, where electric fields have been used to promote nutrient transport. Because several important characteristics can, in principle, be carefully controlled, the theory provides a quantitative framework to help tailor the bulk properties for enhanced molecular transport, microfluidic pumping, and physicochemical sensing applications. This talk focuses on the electroosmotic flow driven by weak electric fields and electrolyte concentration gradients. Also of importance is the influence of charge on the effective ion diffusion coefficients, bulk electrical conductivity, and membrane diffusion potential.

Investigation on Explosive Welding of Zr53Cu35Al12 Bulk Metallic Glass with Crystalline Copper

NASA Astrophysics Data System (ADS)

Feng, Jianrui; Chen, Pengwan; Zhou, Qiang

2018-05-01

A Zr53Cu35Al12 bulk metallic glass (BMG) was welded to a crystalline Cu using explosive welding technique. The morphology and the composition of the composite were characterized using optical microscopy, scanning electron microscopy, energy-dispersive x-ray spectroscopy and transmission electron microscopy. The investigation indicated that the BMG and Cu were tightly joined together without visible defects, and a thin diffusion layer appeared at the interface. The captured jet at the end of the welding region mostly comes from the Cu side. Amorphous and partially crystallized structures have been observed within the diffusion layer, but the BMG in close proximity to the interface still retains its amorphous state. Nanoindentation tests reveal that the interface exhibits an increment in hardness compared with the matrix on both sides.

Centimetre-scale electron diffusion in photoactive organic heterostructures

NASA Astrophysics Data System (ADS)

Burlingame, Quinn; Coburn, Caleb; Che, Xiaozhou; Panda, Anurag; Qu, Yue; Forrest, Stephen R.

2018-02-01

The unique properties of organic semiconductors, such as flexibility and lightness, are increasingly important for information displays, lighting and energy generation. But organics suffer from both static and dynamic disorder, and this can lead to variable-range carrier hopping, which results in notoriously poor electrical properties, with low electron and hole mobilities and correspondingly short charge-diffusion lengths of less than a micrometre. Here we demonstrate a photoactive (light-responsive) organic heterostructure comprising a thin fullerene channel sandwiched between an electron-blocking layer and a blended donor:C70 fullerene heterojunction that generates charges by dissociating excitons. Centimetre-scale diffusion of electrons is observed in the fullerene channel, and this can be fitted with a simple electron diffusion model. Our experiments enable the direct measurement of charge diffusivity in organic semiconductors, which is as high as 0.83 ± 0.07 square centimetres per second in a C60 channel at room temperature. The high diffusivity of the fullerene combined with the extraordinarily long charge-recombination time yields diffusion lengths of more than 3.5 centimetres, orders of magnitude larger than expected for an organic system.

Communication: Contrasting effects of glycerol and DMSO on lipid membrane surface hydration dynamics and forces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schrader, Alex M.; Cheng, Chi-Yuan; Israelachvili, Jacob N.

2016-07-28

Glycerol and dimethyl sulfoxide (DMSO) are commonly used cryoprotectants in cellular systems, but due to the challenges of measuring the properties of surface-bound solvent, fundamental questions remain regarding the concentration, interactions, and conformation of these solutes at lipid membrane surfaces. We measured the surface water diffusivity at gel-phase dipalmitoylphosphatidylcholine (DPPC) bilayer surfaces in aqueous solutions containing ≤7.5 mol. % of DMSO or glycerol using Overhauser dynamic nuclear polarization. We found that glycerol similarly affects the diffusivity of water near the bilayer surface and that in the bulk solution (within 20%), while DMSO substantially increases the diffusivity of surface water relativemore » to bulk water. We compare these measurements of water dynamics with those of equilibrium forces between DPPC bilayers in the same solvent mixtures. DMSO greatly decreases the range and magnitude of the repulsive forces between the bilayers, whereas glycerol increases it. We propose that the differences in hydrogen bonding capability of the two solutes leads DMSO to dehydrate the lipid head groups, while glycerol affects surface hydration only as much as it affects the bulk water properties. The results suggest that the mechanism of the two most common cryoprotectants must be fundamentally different: in the case of DMSO by decoupling the solvent from the lipid surface, and in the case of glycerol by altering the hydrogen bond structure and intermolecular cohesion of the global solvent, as manifested by increased solvent viscosity.« less

Confinement effects on dipolar relaxation by translational dynamics of liquids in porous silica glasses

NASA Astrophysics Data System (ADS)

Korb, J.-P.; Xu, Shu; Jonas, J.

1993-02-01

A theory of dipolar relaxation by translational diffusion of a nonwetting liquid confined in model porous media is presented. We obtain expressions of the rates of spin-lattice relaxation 1/T1, spin-spin relaxation 1/T2, and spin-lattice relaxation in the rotating frame 1/T1ρ, which depend on the average pore size d. The frequency variations of these rates are intermediate between the two-dimensional and three-dimensional results. At small frequency they vary logarithmically for small d and tend progressively to a constant with increasing d. For small pore sizes we obtain quadratic confinement dependences of these rates (∝1/d2), at variance with the linear (∝1/d) relation coming from the biphasic fast exchange model usually applied for a wetting liquid in porous media. We apply such a theory to the 1H NMR relaxation of methylcyclohexane liquid in sol-gel porous silica glasses with a narrow pore-size distribution. The experiments confirm the theoretical predictions for very weak interacting solvent in porous silica glasses of pore sizes varying in the range of 18.4-87.2 Å and in the bulk. At the limit of small pores, the logarithmic frequency dependencies of 1/T1ρ and 1/T1 observed over several decades of frequency are interpreted with a model of unbounded two-dimensional diffusion in a layered geometry. The leveling off of the 1/T1ρ low-frequency dependence is interpreted in terms of the bounded two-dimensional diffusion due to the finite length L of the pores. An estimate of a finite size of L=100 Å is in excellent agreement with the experimental results of the transmission electron microscopy study of platinium-carbon replicated xerogels.

A model to predict radon exhalation from walls to indoor air based on the exhalation from building material samples.

PubMed

Sahoo, B K; Sapra, B K; Gaware, J J; Kanse, S D; Mayya, Y S

2011-06-01

In recognition of the fact that building materials are an important source of indoor radon, second only to soil, surface radon exhalation fluxes have been extensively measured from the samples of these materials. Based on this flux data, several researchers have attempted to predict the inhalation dose attributable to radon emitted from walls and ceilings made up of these materials. However, an important aspect not considered in this methodology is the enhancement of the radon flux from the wall or the ceiling constructed using the same building material. This enhancement occurs mainly because of the change in the radon diffusion process from the former to the latter configuration. To predict the true radon flux from the wall based on the flux data of building material samples, we now propose a semi-empirical model involving radon diffusion length and the physical dimensions of the samples as well as wall thickness as other input parameters. This model has been established by statistically fitting the ratio of the solution to radon diffusion equations for the cases of three-dimensional cuboidal shaped building materials (such as brick, concrete block) and one dimensional wall system to a simple mathematical function. The model predictions have been validated against the measurements made at a new construction site. This model provides an alternative tool (substitute to conventional 1-D model) to estimate radon flux from a wall without relying on ²²⁶Ra content, radon emanation factor and bulk density of the samples. Moreover, it may be very useful in the context of developing building codes for radon regulation in new buildings. Copyright © 2011 Elsevier B.V. All rights reserved.

Production of Open Cell Bulk Metallic Glass Foam Structures via Electromechanical Forming

DTIC Science & Technology

2011-07-20

brazing of aluminium alloys using liquid gallium (UKpatent application 0128623.6). Science and Technology of Welding and Joining, 2003. 8(2): p. 149-153...interface approaches V2 the bulk strength of the alloy . Recent efforts have focused on varying the stress state at the interface in order to evaluate...gallium surface treatments have shown promise in the successful diffusion bonding of aluminum alloys and stainless steel alloys [1]. However, in the

Comparison and analysis of theoretical models for diffusion-controlled dissolution.

PubMed

Wang, Yanxing; Abrahamsson, Bertil; Lindfors, Lennart; Brasseur, James G

2012-05-07

Dissolution models require, at their core, an accurate diffusion model. The accuracy of the model for diffusion-dominated dissolution is particularly important with the trend toward micro- and nanoscale drug particles. Often such models are based on the concept of a "diffusion layer." Here a framework is developed for diffusion-dominated dissolution models, and we discuss the inadequacy of classical models that are based on an unphysical constant diffusion layer thickness assumption, or do not correctly modify dissolution rate due to "confinement effects": (1) the increase in bulk concentration from confinement of the dissolution process, (2) the modification of the flux model (the Sherwood number) by confinement. We derive the exact mathematical solution for a spherical particle in a confined fluid with impermeable boundaries. Using this solution, we analyze the accuracy of a time-dependent "infinite domain model" (IDM) and "quasi steady-state model" (QSM), both formally derived for infinite domains but which can be applied in approximate fashion to confined dissolution with proper adjustment of a concentration parameter. We show that dissolution rate is sensitive to the degree of confinement or, equivalently, to the total concentration C(tot). The most practical model, the QSM, is shown to be very accurate for most applications and, consequently, can be used with confidence in design-level dissolution models so long as confinement is accurately treated. The QSM predicts the ratio of diffusion layer thickness to particle radius (the Sherwood number) as a constant plus a correction that depends on the degree of confinement. The QSM also predicts that the time required for complete saturation or dissolution in diffusion-controlled dissolution experiments is singular (i.e., infinite) when total concentration equals the solubility. Using the QSM, we show that measured differences in dissolution rate in a diffusion-controlled dissolution experiment are a result of differences in the degree of confinement on the increase in bulk concentration independent of container geometry and polydisperse vs single particle dissolution. We conclude that the constant diffusion-layer thickness assumption is incorrect in principle and should be replaced by the QSM with accurate treatment of confinement in models of diffusion-controlled dissolution.

Numerical simulation of artificial microswimmers driven by Marangoni flow

NASA Astrophysics Data System (ADS)

Stricker, L.

2017-10-01

In the present paper the behavior of a single artificial microswimmer is addressed, namely an active droplet moving by Marangoni flow. We provide a numerical treatment for the main factors playing a role in real systems, such as advection, diffusion and the presence of chemical species with different behaviors. The flow field inside and outside the droplet is modeled to account for the two-way coupling between the surrounding fluid and the motion of the swimmer. Mass diffusion is also taken into account. In particular, we consider two concentration fields: the surfactant concentration in the bulk, i.e. in the liquid surrounding the droplet, and the surfactant concentration on the surface. The latter is related to the local surface tension, through an equation of state (Langmuir equation). We examine different interaction mechanisms between the bulk and the surface concentration fields, namely the case of insoluble surfactants attached to the surface (no exchange between the bulk and the surface) and soluble surfactants with adsorption/desorption at the surface. We also consider the case where the bulk concentration field is in equilibrium with the content of the droplet. The numerical results are validated through comparison with analytical calculations. We show that our model can reproduce the typical pusher/puller behavior presented by squirmers. It is also able to capture the self-propulsion mechanism of droplets driven by Belousov-Zhabotinsky (BZ) reactions, as well as a typical chemotactic behavior.

Geomorphic control of radionuclide diffusion in desert soils

USGS Publications Warehouse

Pelletier, J.D.; Harrington, C.D.; Whitney, J.W.; Cline, M.; DeLong, S.B.; Keating, G.; Ebert, T.K.

2005-01-01

Diffusion is a standard model for the vertical migration of radionuclides in soil profiles. Here we show that diffusivity values inferred from fallout 137CS profiles in soils on the Fortymile Wash alluvial fan, Nye County, Nevada, have a strong inverse correlation with the age of the geomorphic surface. This result suggests that radionuclide-bound particles are predominantly transported by infiltration rather than by bulk-mixing processes such as wetting/ drying, freeze/thaw, and bioturbation. Our results provide a preliminary basis for using soil-geomorphic mapping, point-based calibration data, and the diffusion model to predict radionuclide trans desert soils within a pedotransfer-function approach. Copyright 2005 by the American Geophysical Union.

Dynamics of nanoparticles in complex fluids

NASA Astrophysics Data System (ADS)

Omari, Rami A.

Soft matter is a subfield of condensed matter including polymers, colloidal dispersions, surfactants, and liquid crystals. These materials are familiar from our everyday life- glues, paints, soaps, and plastics are examples of soft materials. Many phenomena in these systems have the same underlying physical mechanics. Moreover, it has been recognized that combinations of these systems, like for example polymers and colloids, exhibit new properties which are not found in each system separately. These mixed systems have a higher degree of complexity than the separate systems. In order to understand their behavior, knowledge from each subfields of soft matter has to be put together. One of these complex systems is the mixture of nanoparticles with macromolecules such as polymers, proteins, etc. Understanding the interactions in these systems is essential for solving various problems in technological and medical fields, such as developing high performance polymeric materials, chromatography, and drug delivery vehicles. The author of this dissertation investigates fundemental soft matter systems, including colloid dispersions in polymer solutions and binary mixture. The diffusion of gold nanoparticles in semidilute and entangled solutions of polystyrene (PS) in toluene were studied using fluorescence correlation spectroscopy (FCS). In our experiments, the particle radius (R ≈ 2.5 nm) was much smaller compared to the radius of gyration of the chain but comparable to the average mesh size of the fluctuating polymer network. The diffusion coefficient (D) of the particles decreased monotonically with polymer concentration and it can be fitted with a stretched exponential function. At high concentration of the polymer, a clear subdiffusive motion of the particles was observed. The results were compared with the diffusion of free dyes, which showed normal diffusive behavior for all concentrations. In another polymer solution, poly ethylene glycol (PEG) in water, the diffusion of the gold nanoparticles depends on the dimentionless length scale R/zeta, where R is the radius of the nanoparticle and zeta is the average mesh size of the fluctuating polymer network. FCS were used to study the critical adsorption on curved surfaces by utilizing spherical nanoparticles immersed in a critical binary liquid mixture of 2,6 lutidine + water. The temperature dependence of the adsorbed film thickness and excess adsorption was determined from FCS measurements of the enlarged effective hydrodynamic radius of the particles. Our results indicated that the adsorbed film thickness is of the order of correlation length associated with concentration fluctuations. The excess adsorption per unit area increases following a power law in reduced temperature with an exponent of -1, which is the mean-field value for the bulk susceptibility exponent. The kinetics of adsorption of gold nanoparticles in polymer solutions on silicon substrate was studied using ellipsometry by measuring the thickness of the adsorbed layer versus time. The data showed an exponential growth with relaxation time constants, which is proportional to the diffusion of the gold nanoparticles in polymer solution.

Excess entropy scaling for the segmental and global dynamics of polyethylene melts.

PubMed

Voyiatzis, Evangelos; Müller-Plathe, Florian; Böhm, Michael C

2014-11-28

The range of validity of the Rosenfeld and Dzugutov excess entropy scaling laws is analyzed for unentangled linear polyethylene chains. We consider two segmental dynamical quantities, i.e. the bond and the torsional relaxation times, and two global ones, i.e. the chain diffusion coefficient and the viscosity. The excess entropy is approximated by either a series expansion of the entropy in terms of the pair correlation function or by an equation of state for polymers developed in the context of the self associating fluid theory. For the whole range of temperatures and chain lengths considered, the two estimates of the excess entropy are linearly correlated. The scaled bond and torsional relaxation times fall into a master curve irrespective of the chain length and the employed scaling scheme. Both quantities depend non-linearly on the excess entropy. For a fixed chain length, the reduced diffusion coefficient and viscosity scale linearly with the excess entropy. An empirical reduction to a chain length-independent master curve is accessible for both dynamic quantities. The Dzugutov scheme predicts an increased value of the scaled diffusion coefficient with increasing chain length which contrasts physical expectations. The origin of this trend can be traced back to the density dependence of the scaling factors. This finding has not been observed previously for Lennard-Jones chain systems (Macromolecules, 2013, 46, 8710-8723). Thus, it limits the applicability of the Dzugutov approach to polymers. In connection with diffusion coefficients and viscosities, the Rosenfeld scaling law appears to be of higher quality than the Dzugutov approach. An empirical excess entropy scaling is also proposed which leads to a chain length-independent correlation. It is expected to be valid for polymers in the Rouse regime.

Spatial variation of deuterium enrichment in bulk water of snowgum leaves.

PubMed

Santrucek, Jirí; Kveton, Jirí; Setlík, Jirí; Bulícková, Lenka

2007-01-01

Deuterium enrichment of bulk water was measured and modeled in snowgum (Eucalyptus pauciflora Sieber ex Sprengel) leaves grown under contrasting air and soil humidity in arid and wet conditions in a glasshouse. A map of the enrichment was constructed with a resolution of 4 mm by using a newly designed cryodistillation method. There was progressively increasing enrichment in both longitudinal (along the leaf midrib) and transversal (perpendicular to the midrib) directions, most pronounced in the arid-grown leaf. The whole-leaf average of the enrichment was well below the value estimated by the Craig-Gordon model. The discrepancy between model and measurements persisted when the estimates were carried out separately for the leaf base and tip, which differed in temperature and stomatal conductance. The discrepancy was proportional to the transpiration rate, indicating the significance of diffusion-advection interplay (Péclet effect) of deuterium-containing water molecules in small veins close to the evaporating sites in the leaf. Combined Craig-Gordon and desert-river models, with or without the Péclet number, P, were used for predicting the leaf longitudinal enrichment. The predictions without P overestimated the measured values of deltadeuterium. Fixed P value partially improved the coincidence. We suggest that P should vary along the leaf length l to reconcile the modeled data with observations of longitudinal enrichment. Local values of P, P(l), integrating the upstream fraction of water used or the leaf area, substantially improved the model predictions.

Modeling gas displacement kinetics in coal with Maxwell-Stefan diffusion theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wei, X.R.; Wang, G.X.; Massarotto, P.

2007-12-15

The kinetics of binary gas counter-diffusion and Darcy flow in a large coal sample were modeled, and the results compared with data from experimental laboratory investigations. The study aimed for a better understanding of the CO{sub 2}-sequestration enhanced coalbed methane (ECBM) recovery process. The transport model used was based on the bidisperse diffusion mechanism and Maxwell-Stefan (MS) diffusion theory. This provides an alternative approach to simulate multicomponent gas diffusion and flow in bulk coals. A series of high-stress core flush tests were performed on a large coal sample sourced from a Bowen Basin coal mine in Queensland, Australia to investigatemore » the kinetics of one gas displacing another. These experimental results were used to derive gas diffusivities, and to examine the predictive capability of the diffusion model. The simulations show good agreements with the displacement experiments revealing that MS diffusion theory is superior for describing diffusion of mixed gases in coals compared with the constant Fick diffusivity model. The optimized effective micropore and macropore diffusivities are comparable with experimental measurements achieved by other researchers.« less

Modeling the Total Dose Radiation Effects of Hg(1-x)Cd(x)Te Photodiodes Using Numerical Device Simulators

DTIC Science & Technology

1994-01-01

Dosimetry : Analysis of dosimetry in two dewar/liquid nitrogen systems. TIME Estimate: One hour for setup, irradiation and TLD reading/analysis. IV...point indicates both electron and hole trapping at the boundary ........................ 12 3.3 Relationship between current and dose for irradiated...peak value. Carriers are collected across the vertical junction within a diffusion length. Since the electron diffusion length is much larger than for

Minority carrier diffusion length and edge surface-recombination velocity in InP

NASA Technical Reports Server (NTRS)

Hakimzadeh, Roshanak; Bailey, Sheila G.

1993-01-01

A scanning electron microscope was used to obtain the electron-beam-induced current (EBIC) profiles in InP specimens containing a Schottky barrier perpendicular to the scanned (edge) surface. An independent technique was used to measure the edge surface-recombination velocity. These values were used in a fit of the experimental EBIC data with a theoretical expression for normalized EBIC (Donolato, 1982) to obtain the electron (minority carrier) diffusion length.

Subdiffusive exciton transport in quantum dot solids.

PubMed

Akselrod, Gleb M; Prins, Ferry; Poulikakos, Lisa V; Lee, Elizabeth M Y; Weidman, Mark C; Mork, A Jolene; Willard, Adam P; Bulović, Vladimir; Tisdale, William A

2014-06-11

Colloidal quantum dots (QDs) are promising materials for use in solar cells, light-emitting diodes, lasers, and photodetectors, but the mechanism and length of exciton transport in QD materials is not well understood. We use time-resolved optical microscopy to spatially visualize exciton transport in CdSe/ZnCdS core/shell QD assemblies. We find that the exciton diffusion length, which exceeds 30 nm in some cases, can be tuned by adjusting the inorganic shell thickness and organic ligand length, offering a powerful strategy for controlling exciton movement. Moreover, we show experimentally and through kinetic Monte Carlo simulations that exciton diffusion in QD solids does not occur by a random-walk process; instead, energetic disorder within the inhomogeneously broadened ensemble causes the exciton diffusivity to decrease over time. These findings reveal new insights into exciton dynamics in disordered systems and demonstrate the flexibility of QD materials for photonic and optoelectronic applications.

Mathematical analysis of the Photovoltage Decay (PVD) method for minority carrier lifetime measurements

NASA Technical Reports Server (NTRS)

Vonroos, O. H.

1982-01-01

When the diffusion length of minority carriers becomes comparable with or larger than the thickness of a p-n junction solar cell, the characteristic decay of the photon-generated voltage results from a mixture of contributions with different time constants. The minority carrier recombination lifetime tau and the time constant l(2)/D, where l is essentially the thickness of the cell and D the minority carrier diffusion length, determine the signal as a function of time. It is shown that for ordinary solar cells (n(+)-p junctions), particularly when the diffusion length L of the minority carriers is larger than the cell thickness l, the excess carrier density decays according to exp (-t/tau-pi(2)Dt/4l(2)), tau being the lifetime. Therefore, tau can be readily determined by the photovoltage decay method once D and L are known.

Self-organization of polymerizable bolaamphiphiles bearing diacetylene mesogenic group.

PubMed

Yin, Shouchun; Song, Bo; Liu, Guanqing; Wang, Zhiqiang; Zhang, Xi

2007-05-22

We report herein the synthesis of a series of polymerizable bolaamphiphiles containing a diacetylene group and mesogenic unit and their self-organization behaviors in bulk and at interface. The polymerizable bolaamphiphiles are noted as DPDA-n, where n refers to the spacer length of alkyl chain. DPDA-10 with suitable spacer length can self-organize into stable cylindrical micellar nanostructures, and these nanostructures have preferred orientation regionally when adsorbed at the mica/water interface. It is confirmed that the micellar nanostructure of DPDA-10 can be polymerized both in the bulk solution and in the film by UV irradiation. The emission property of DPDA-10 after UV irradiation has been significantly enhanced in comparison to that before polymerization, which may be due to the extension of the conjugated system arising from the transformation of the diacetylene group into polydiacetylene upon polymerization. In addition, the self-organization of DPDA-n is dependent on the spacer length. DPDA-7 with a short spacer length forms an irregular flat sheet structure with many defects; DPDA-15 with a long spacer length forms rodlike micellar structures. Thus, this work may provide a new approach for designing and fabricating organic functional nanostructured materials.

Thermal diffusivity of diamond nanowires studied by laser assisted atom probe tomography

NASA Astrophysics Data System (ADS)

Arnoldi, L.; Spies, M.; Houard, J.; Blum, I.; Etienne, A.; Ismagilov, R.; Obraztsov, A.; Vella, A.

2018-04-01

The thermal properties of single-crystal diamond nanowires (NWs) have been calculated from first principles but have never been measured experimentally. Taking advantage of the sharp geometry of samples analyzed in a laser assisted atom probe, this technique is used to measure the thermal diffusivity of a single NW at low temperature (<300 K). The obtained value is in good agreement with the ab-initio calculations and confirms that thermal diffusivity in nanoscale samples is lower than in bulk samples. The results impact the design and integration of diamond NWs and nanoneedles in nanoscale devices for heat dissipation.

UO(2) Oxidative Corrosion by Nonclassical Diffusion.

PubMed

Stubbs, Joanne E; Chaka, Anne M; Ilton, Eugene S; Biwer, Craig A; Engelhard, Mark H; Bargar, John R; Eng, Peter J

2015-06-19

Using x-ray scattering, spectroscopy, and density-functional theory, we determine the structure of the oxidation front when a UO(2) (111) surface is exposed to oxygen at ambient conditions. In contrast to classical diffusion and previously reported bulk UO(2+x) structures, we find oxygen interstitials order into a nanoscale superlattice with three-layer periodicity and uranium in three oxidation states: IV, V, and VI. This oscillatory diffusion profile is driven by the nature of the electron transfer process, and has implications for understanding the initial stages of oxidative corrosion in materials at the atomistic level.

Ex Vivo Diffusion Tensor Imaging of Spinal Cord Injury in Rats of Varying Degrees of Severity

PubMed Central

Jirjis, Michael B.; Kurpad, Shekar N.

2013-01-01

Abstract The aim of this study was to characterize magnetic resonance diffusion tensor imaging (DTI) in proximal regions of the spinal cord following a thoracic spinal cord injury (SCI). Sprague–Dawley rats (n=40) were administered a control, mild, moderate, or severe contusion injury at the T8 vertebral level. Six direction diffusion weighted images (DWIs) were collected ex vivo along the length of the spinal cord, with an echo/repetition time of 31.6 ms/14 sec and b=500 sec/mm2. Diffusion metrics were correlated to hindlimb motor function. Significant differences were found for whole cord region of interest (ROI) drawings for fractional anisotropy (FA), mean diffusivity (MD), longitudinal diffusion coefficient (LD), and radial diffusion coefficient (RD) at each of the cervical levels (p<0.01). Motor function correlated with MD in the cervical segments of the spinal cord (r2=0.80). The diffusivity of water significantly decreased throughout “uninjured” portions of the spinal cord following a contusion injury (p<0.05). Diffusivity metrics were found to be altered following SCI in both white and gray matter regions. Injury severity was associated with diffusion changes over the entire length of the cord. This study demonstrates that DTI is sensitive to SCI in regions remote from injury, suggesting that the diffusion metrics may be used as a biomarker for severity of injury. PMID:23782233

Non-local damage rheology and size effect

NASA Astrophysics Data System (ADS)

Lyakhovsky, V.

2011-12-01

We study scaling relations controlling the onset of transiently-accelerating fracturing and transition to dynamic rupture propagation in a non-local damage rheology model. The size effect is caused principally by growth of a fracture process zone, involving stress redistribution and energy release associated with a large fracture. This implies that rupture nucleation and transition to dynamic propagation are inherently scale-dependent processes. Linear elastic fracture mechanics (LEFM) and local damage mechanics are formulated in terms of dimensionless strain components and thus do not allow introducing any space scaling, except linear relations between fracture length and displacements. Generalization of Weibull theory provides scaling relations between stress and crack length at the onset of failure. A powerful extension of the LEFM formulation is the displacement-weakening model which postulates that yielding is complete when the crack wall displacement exceeds some critical value or slip-weakening distance Dc at which a transition to kinetic friction is complete. Scaling relations controlling the transition to dynamic rupture propagation in slip-weakening formulation are widely accepted in earthquake physics. Strong micro-crack interaction in a process zone may be accounted for by adopting either integral or gradient type non-local damage models. We formulate a gradient-type model with free energy depending on the scalar damage parameter and its spatial derivative. The damage-gradient term leads to structural stresses in the constitutive stress-strain relations and a damage diffusion term in the kinetic equation for damage evolution. The damage diffusion eliminates the singular localization predicted by local models. The finite width of the localization zone provides a fundamental length scale that allows numerical simulations with the model to achieve the continuum limit. A diffusive term in the damage evolution gives rise to additional damage diffusive time scale associated with the structural length scale. The ratio between two time scales associated with damage accumulation and diffusion, the damage diffusivity ratio, reflects the role of the diffusion-controlled delocalization. We demonstrate that localized fracturing occurs at the damage diffusivity ratio below certain critical value leading to a linear scaling between stress and crack length compatible with size effect for failures at crack initiation. A subseuqent quasi-static fracture growth is self-similar with increasing size of the process zone proportional to the fracture length. At a certain stage, controlled by dynamic weakening, the self-similarity breaks down and crack velocity significantly deviates from that predicted by the quasi-static regime, the size of the process zone decreases, and the rate of crack growth ceases to be controlled by the rate of damage increase. Furthermore, the crack speed approaches that predicted by the elasto-dynamic equation. The non-local damage rheology model predicts that the nucleation size of the dynamic fracture scales with fault zone thickness distance of the stress interraction.

Bulk diffusion in a kinetically constrained lattice gas

NASA Astrophysics Data System (ADS)

Arita, Chikashi; Krapivsky, P. L.; Mallick, Kirone

2018-03-01

In the hydrodynamic regime, the evolution of a stochastic lattice gas with symmetric hopping rules is described by a diffusion equation with density-dependent diffusion coefficient encapsulating all microscopic details of the dynamics. This diffusion coefficient is, in principle, determined by a Green-Kubo formula. In practice, even when the equilibrium properties of a lattice gas are analytically known, the diffusion coefficient cannot be computed except when a lattice gas additionally satisfies the gradient condition. We develop a procedure to systematically obtain analytical approximations for the diffusion coefficient for non-gradient lattice gases with known equilibrium. The method relies on a variational formula found by Varadhan and Spohn which is a version of the Green-Kubo formula particularly suitable for diffusive lattice gases. Restricting the variational formula to finite-dimensional sub-spaces allows one to perform the minimization and gives upper bounds for the diffusion coefficient. We apply this approach to a kinetically constrained non-gradient lattice gas in two dimensions, viz. to the Kob-Andersen model on the square lattice.

Diffusion mechanism in the sodium-ion battery material sodium cobaltate.

PubMed

Willis, T J; Porter, D G; Voneshen, D J; Uthayakumar, S; Demmel, F; Gutmann, M J; Roger, M; Refson, K; Goff, J P

2018-02-16

High performance batteries based on the movement of Li ions in Li x CoO 2 have made possible a revolution in mobile electronic technology, from laptops to mobile phones. However, the scarcity of Li and the demand for energy storage for renewables has led to intense interest in Na-ion batteries, including structurally-related Na x CoO 2 . Here we have determined the diffusion mechanism for Na 0.8 CoO 2 using diffuse x-ray scattering, quasi-elastic neutron scattering and ab-initio molecular dynamics simulations, and we find that the sodium ordering provides diffusion pathways and governs the diffusion rate. Above T ~ 290 K the so-called partially disordered stripe superstructure provides channels for quasi-1D diffusion, and melting of the sodium ordering leads to 2D superionic diffusion above T ~ 370 K. We obtain quantitative agreement between our microscopic study of the hopping mechanism and bulk self-diffusion measurements. Our approach can be applied widely to other Na- or Li-ion battery materials.

Tensor network state correspondence and holography

NASA Astrophysics Data System (ADS)

Singh, Sukhwinder

2018-01-01

In recent years, tensor network states have emerged as a very useful conceptual and simulation framework to study quantum many-body systems at low energies. In this paper, we describe a particular way in which any given tensor network can be viewed as a representation of two different quantum many-body states. The two quantum many-body states are said to correspond to each other by means of the tensor network. We apply this "tensor network state correspondence"—a correspondence between quantum many-body states mediated by tensor networks as we describe—to the multi-scale entanglement renormalization ansatz (MERA) representation of ground states of one dimensional (1D) quantum many-body systems. Since the MERA is a 2D hyperbolic tensor network (the extra dimension is identified as the length scale of the 1D system), the two quantum many-body states obtained from the MERA, via tensor network state correspondence, are seen to live in the bulk and on the boundary of a discrete hyperbolic geometry. The bulk state so obtained from a MERA exhibits interesting features, some of which caricature known features of the holographic correspondence of String theory. We show how (i) the bulk state admits a description in terms of "holographic screens", (ii) the conformal field theory data associated with a critical ground state can be obtained from the corresponding bulk state, in particular, how pointlike boundary operators are identified with extended bulk operators. (iii) We also present numerical results to illustrate that bulk states, dual to ground states of several critical spin chains, have exponentially decaying correlations, and that the bulk correlation length generally decreases with increase in central charge for these spin chains.

Photoactivatable fluorescent probes reveal heterogeneous nanoparticle permeation through biological gels at multiple scales

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schuster, Benjamin S.; Allan, Daniel B.; Kays, Joshua C.

Diffusion through biological gels is crucial for effective drug delivery using nanoparticles. Here, we demonstrate a new method to measure diffusivity over a large range of length scales – from tens of nanometers to tens of micrometers – using photoactivatable fluorescent nanoparticle probes. We have applied this method to investigate the length-scale dependent mobility of nanoparticles in fibrin gels and in sputum from patients with cystic fibrosis (CF). Nanoparticles composed of poly(lactic-co-glycolic acid), with polyethylene glycol coatings to resist bioadhesion, were internally labeled with caged rhodamine to make the particles photoactivatable. We activated particles within a region of sample usingmore » brief, targeted exposure to UV light, uncaging the rhodamine and causing the particles in that region to become fluorescent. We imaged the subsequent spatiotemporal evolution in fluorescence intensity and observed the collective particle diffusion over tens of minutes and tens of micrometers. We also performed complementary multiple particle tracking experiments on the same particles, extending significantly the range over which particle motion and its heterogeneity can be observed. In fibrin gels, both methods showed an immobile fraction of particles and a mobile fraction that diffused over all measured length scales. In the CF sputum, particle diffusion was spatially heterogeneous and locally anisotropic but nevertheless typically led to unbounded transport extending tens of micrometers within tens of minutes. Lastly, these findings provide insight into the mesoscale architecture of these gels and its role in setting their permeability on physiologically relevant length scales, pointing toward strategies for improving nanoparticle drug delivery.« less

Photoactivatable fluorescent probes reveal heterogeneous nanoparticle permeation through biological gels at multiple scales

DOE PAGES

Schuster, Benjamin S.; Allan, Daniel B.; Kays, Joshua C.; ...

2017-05-31

Diffusion through biological gels is crucial for effective drug delivery using nanoparticles. Here, we demonstrate a new method to measure diffusivity over a large range of length scales – from tens of nanometers to tens of micrometers – using photoactivatable fluorescent nanoparticle probes. We have applied this method to investigate the length-scale dependent mobility of nanoparticles in fibrin gels and in sputum from patients with cystic fibrosis (CF). Nanoparticles composed of poly(lactic-co-glycolic acid), with polyethylene glycol coatings to resist bioadhesion, were internally labeled with caged rhodamine to make the particles photoactivatable. We activated particles within a region of sample usingmore » brief, targeted exposure to UV light, uncaging the rhodamine and causing the particles in that region to become fluorescent. We imaged the subsequent spatiotemporal evolution in fluorescence intensity and observed the collective particle diffusion over tens of minutes and tens of micrometers. We also performed complementary multiple particle tracking experiments on the same particles, extending significantly the range over which particle motion and its heterogeneity can be observed. In fibrin gels, both methods showed an immobile fraction of particles and a mobile fraction that diffused over all measured length scales. In the CF sputum, particle diffusion was spatially heterogeneous and locally anisotropic but nevertheless typically led to unbounded transport extending tens of micrometers within tens of minutes. Lastly, these findings provide insight into the mesoscale architecture of these gels and its role in setting their permeability on physiologically relevant length scales, pointing toward strategies for improving nanoparticle drug delivery.« less

Performance Characteristics of Plane-Wall Two-Dimensional Diffusers

NASA Technical Reports Server (NTRS)

Reid, Elliott G

1953-01-01

Experiments have been made at Stanford University to determine the performance characteristics of plane-wall, two-dimensional diffusers which were so proportioned as to insure reasonable approximation of two-dimensional flow. All of the diffusers had identical entrance cross sections and discharged directly into a large plenum chamber; the test program included wide variations of divergence angle and length. During all tests a dynamic pressure of 60 pounds per square foOt was maintained at the diffuser entrance and the boundary layer there was thin and fully turbulent. The most interesting flow characteristics observed were the occasional appearance of steady, unseparated, asymmetric flow - which was correlated with the boundary-layer coalescence - and the rapid deterioration of flow steadiness - which occurred as soon as the divergence angle for maximum static pressure recovery was exceeded. Pressure efficiency was found to be controlled almost exclusively by divergence angle, whereas static pressure recovery was markedly influenced by area ratio (or length) as well as divergence angle. Volumetric efficiency. diminished as area ratio increased, and at a greater rate with small lengths than with large ones. Large values of the static-pressure-recovery coefficient were attained only with long diffusers of large area ratio; under these conditions pressure efficiency was high and. volumetric efficiency low. Auxiliary tests with asymmetric diffusers demonstrated that longitudinal pressure gradient, rather than wall divergence angle, controlled flow separation. Others showed that the addition of even a short exit duct of uniform section augmented pressure recovery. Finally, it was found that the installation of a thin, central, longitudinal partition suppressed flow separation in short diffusers and thereby improved pressure recovery

Diffusion in Jammed Particle Packs.

PubMed

Bolintineanu, Dan S; Grest, Gary S; Lechman, Jeremy B; Silbert, Leonardo E

2015-08-21

Using random walk simulations we explore diffusive transport through monodisperse sphere packings over a range of packing fractions ϕ in the vicinity of the jamming transition at ϕ(c). Various diffusion properties are computed over several orders of magnitude in both time and packing pressure. Two well-separated regimes of normal "Fickian" diffusion, where the mean squared displacement is linear in time, are observed. The first corresponds to diffusion inside individual spheres, while the latter is the long-time bulk diffusion. The intermediate anomalous diffusion regime and the long-time value of the diffusion coefficient are both shown to be controlled by particle contacts, which in turn depend on proximity to ϕ(c). The time required to recover normal diffusion t* scales as (ϕ-ϕ(c))(-0.5) and the long-time diffusivity D(∞)∼(ϕ-ϕ(c))0.5, or D(∞)∼1/t*. It is shown that the distribution of mean first passage times associated with the escape of random walkers between neighboring particles controls both t* and D(∞) in the limit ϕ→ϕ(c).

Particle stabilized aqueous foams at different length scales: synergy between silica particles and alkylamines.

PubMed

Carl, Adrian; Bannuscher, Anne; von Klitzing, Regine

2015-02-10

Nanoparticles can be efficient foaming agents. Yet, the detailed mechanisms of foam stabilization by these particles remain unclear. In most cases, the foamability and foam stability of a system have to be determined empirically. We used a multiscale approach to reveal how the microscopic properties of the nanoparticle dispersion are translated into their foaming behavior at the macroscopic scale. As a model system we used silica nanoparticles that were hydrophobized by the in situ adsorption of short-chain alkylamines of chain length C5 to C8. We used fluorescence spectroscopy and electrophoretic mobility measurements to characterize the bulk behavior of the nanoparticles with adsorbed amines. The interfacial behavior was probed by compressing particle monolayers while monitoring the surface tension. The macroscopic foamability and foam stability were evaluated. There are strong correlations between the system properties at all length scales. The most prominent effects are observed at a critical bulk concentration of amines at which the nanoparticles start to aggregate due to hydrophobic interactions. Our study shows how the foam properties are related to the features of the bulk dispersions and to the ordering of particles at the air/water interface. The present results help to understand the surfactant concentration dependent stages of foaming behavior of in situ hydrophobized nanoparticles.

Bulk critical state and fundamental length scales of superconducting nanocrystalline Nb3Al in Nb-Al matrix

NASA Astrophysics Data System (ADS)

Mondal, Puspen; Manekar, Meghmalhar; Srivastava, A. K.; Roy, S. B.

2009-07-01

We present the results of magnetization measurements on an as-cast nanocrystalline Nb3Al superconductor embedded in Nb-Al matrix. The typical grain size of Nb3Al ranges from about 2-8 nm with the maximum number of grains at around 3.5 nm, as visualized using transmission electron microscopy. The isothermal magnetization hysteresis loops in the superconducting state can be reasonably fitted within the well-known Kim-Anderson critical-state model. By using the same fitting parameters, we calculate the variation in field with respect to distance inside the sample and show the existence of a critical state over length scales much larger than the typical size of the superconducting grains. Our results indicate that a bulk critical current is possible in a system comprising of nanoparticles. The nonsuperconducting Nb-Al matrix thus appears to play a major role in the bulk current flow through the sample. The superconducting coherence length ξ is estimated to be around 3 nm, which is comparable to the typical grain size. The penetration depth λ is estimated to be about 94 nm, which is much larger than the largest of the superconducting grains. Our results could be useful for tuning the current carrying capability of conductors made out of composite materials which involve superconducting nanoparticles.

Physical soil properties and slope treatments effects on hydraulic excavator productivity for forest road construction.

PubMed

Parsakho, Aidin; Hosseini, Seyed Ataollah; Jalilvand, Hamid; Lotfalian, Majid

2008-06-01

Effects of moisture, porosity and soil bulk density properties, grubbing time and terrain side slopes on pc 220 komatsu hydraulic excavator productivity were investigated in Miana forests road construction project which located in the northern forest of Iran. Soil moisture and porosity determined by samples were taken from undisturbed soil. The elements of daily works were measured with a digital stop watch and video camera in 14 observations (days). The road length and cross section profiles after each 20 m were selected to estimate earthworks volume. Results showed that the mean production rates for the pc 220 komatsu excavators were 60.13 m3 h(-1) and earthwork 14.76 m h(-1) when the mean depth of excavation or cutting was 4.27 m3 m(-1), respectively. There was no significant effects (p = 0.5288) from the slope classes' treatments on productivity, whereas grubbing time, soil moisture, bulk density and porosity had significantly affected on excavator earthworks volume (p < 0.0001). Clear difference was showed between the earthwork length by slope classes (p = 0.0060). Grubbing time (p = 0.2180), soil moisture (p = 0.1622), bulk density (p = 0.2490) and porosity (p = 0.2159) had no significant effect on the excavator earthworks length.

Cs diffusion in SiC high-energy grain boundaries

NASA Astrophysics Data System (ADS)

Ko, Hyunseok; Szlufarska, Izabela; Morgan, Dane

2017-09-01

Cesium (Cs) is a radioactive fission product whose release is of concern for Tristructural-Isotropic fuel particles. In this work, Cs diffusion through high energy grain boundaries (HEGBs) of cubic-SiC is studied using an ab-initio based kinetic Monte Carlo (kMC) model. The HEGB environment was modeled as an amorphous SiC, and Cs defect energies were calculated using the density functional theory (DFT). From defect energies, it was suggested that the fastest diffusion mechanism is the diffusion of Cs interstitial in an amorphous SiC. The diffusion of Cs interstitial was simulated using a kMC model, based on the site and transition state energies sampled from the DFT. The Cs HEGB diffusion exhibited an Arrhenius type diffusion in the range of 1200-1600 °C. The comparison between HEGB results and the other studies suggests not only that the GB diffusion dominates the bulk diffusion but also that the HEGB is one of the fastest grain boundary paths for the Cs diffusion. The diffusion coefficients in HEGB are clearly a few orders of magnitude lower than the reported diffusion coefficients from in- and out-of-pile samples, suggesting that other contributions are responsible, such as radiation enhanced diffusion.

A molecular Debye-Huckel theory of solvation in polar fluids: An extension of the Born model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xiao, Tiejun; Song, Xueyu

A dielectric response theory of solvation beyond the conventional Born model for polar fluids is presented. The dielectric response of a polar fluid is described by a Born response mode and a linear combination of Debye-Hückel-like response modes that capture the nonlocal response of polar fluids. The Born mode is characterized by a bulk dielectric constant, while a Debye-Hückel mode is characterized by its corresponding Debye screening length. Both the bulk dielectric constant and the Debye screening lengths are determined from the bulk dielectric function of the polar fluid. The linear combination coefficients of the response modes are evaluated inmore » a self-consistent way and can be used to evaluate the electrostatic contribution to the thermodynamic properties of a polar fluid. In conclusion, our theory is applied to a dipolar hard sphere fluid as well as interaction site models of polar fluids such as water, where the electrostatic contribution to their thermodynamic properties can be obtained accurately.« less

A molecular Debye-Huckel theory of solvation in polar fluids: An extension of the Born model

DOE PAGES

Xiao, Tiejun; Song, Xueyu

2017-12-06

A dielectric response theory of solvation beyond the conventional Born model for polar fluids is presented. The dielectric response of a polar fluid is described by a Born response mode and a linear combination of Debye-Hückel-like response modes that capture the nonlocal response of polar fluids. The Born mode is characterized by a bulk dielectric constant, while a Debye-Hückel mode is characterized by its corresponding Debye screening length. Both the bulk dielectric constant and the Debye screening lengths are determined from the bulk dielectric function of the polar fluid. The linear combination coefficients of the response modes are evaluated inmore » a self-consistent way and can be used to evaluate the electrostatic contribution to the thermodynamic properties of a polar fluid. In conclusion, our theory is applied to a dipolar hard sphere fluid as well as interaction site models of polar fluids such as water, where the electrostatic contribution to their thermodynamic properties can be obtained accurately.« less

A molecular Debye-Hückel theory of solvation in polar fluids: An extension of the Born model

NASA Astrophysics Data System (ADS)

Xiao, Tiejun; Song, Xueyu

2017-12-01

A dielectric response theory of solvation beyond the conventional Born model for polar fluids is presented. The dielectric response of a polar fluid is described by a Born response mode and a linear combination of Debye-Hückel-like response modes that capture the nonlocal response of polar fluids. The Born mode is characterized by a bulk dielectric constant, while a Debye-Hückel mode is characterized by its corresponding Debye screening length. Both the bulk dielectric constant and the Debye screening lengths are determined from the bulk dielectric function of the polar fluid. The linear combination coefficients of the response modes are evaluated in a self-consistent way and can be used to evaluate the electrostatic contribution to the thermodynamic properties of a polar fluid. Our theory is applied to a dipolar hard sphere fluid as well as interaction site models of polar fluids such as water, where the electrostatic contribution to their thermodynamic properties can be obtained accurately.

A molecular Debye-Hückel theory of solvation in polar fluids: An extension of the Born model.

PubMed

Xiao, Tiejun; Song, Xueyu

2017-12-07

A dielectric response theory of solvation beyond the conventional Born model for polar fluids is presented. The dielectric response of a polar fluid is described by a Born response mode and a linear combination of Debye-Hückel-like response modes that capture the nonlocal response of polar fluids. The Born mode is characterized by a bulk dielectric constant, while a Debye-Hückel mode is characterized by its corresponding Debye screening length. Both the bulk dielectric constant and the Debye screening lengths are determined from the bulk dielectric function of the polar fluid. The linear combination coefficients of the response modes are evaluated in a self-consistent way and can be used to evaluate the electrostatic contribution to the thermodynamic properties of a polar fluid. Our theory is applied to a dipolar hard sphere fluid as well as interaction site models of polar fluids such as water, where the electrostatic contribution to their thermodynamic properties can be obtained accurately.

Stability of surface nanobubbles

NASA Astrophysics Data System (ADS)

Maheshwari, Shantanu; van der Hoef, Martin; Zhang, Xuehua; Lohse, Detlef

2015-11-01

We have studied the stability and dissolution of surface nanobubbles on the chemical heterogenous surface by performing Molecular Dynamics (MD) simulations of binary mixture consists of Lennard-Jones (LJ) particles. Recently our group has derived the exact expression for equilibrium contact angle of surface nanobubbles as a function of oversaturation of the gas concentration in bulk liquid and the lateral length of bubble. It has been showed that the contact line pinning and the oversaturation of gas concentration in bulk liquid is crucial in the stability of surface nanobubbles. Our simulations showed that how pinning of the three-phase contact line on the chemical heterogenous surface lead to the stability of the nanobubble. We have calculated the equilibrium contact angle by varying the gas concentration in bulk liquid and the lateral length of the bubble. Our results showed that the equilibrium contact angle follows the expression derived analytically by our group. We have also studied the bubble dissolution dynamics and showed the ''stick-jump'' mechanism which was also observed experimentally in case of dissolution of nanodrops.

Fast Rotational Diffusion of Water Molecules in a 2D Hydrogen Bond Network at Cryogenic Temperatures

NASA Astrophysics Data System (ADS)

Prisk, T. R.; Hoffmann, C.; Kolesnikov, A. I.; Mamontov, E.; Podlesnyak, A. A.; Wang, X.; Kent, P. R. C.; Anovitz, L. M.

2018-05-01

Individual water molecules or small clusters of water molecules contained within microporous minerals present an extreme case of confinement where the local structure of hydrogen bond networks are dramatically altered from bulk water. In the zinc silicate hemimorphite, the water molecules form a two-dimensional hydrogen bond network with hydroxyl groups in the crystal framework. Here, we present a combined experimental and theoretical study of the structure and dynamics of water molecules within this network. The water molecules undergo a continuous phase transition in their orientational configuration analogous to a two-dimensional Ising model. The incoherent dynamic structure factor reveals two thermally activated relaxation processes, one on a subpicosecond timescale and another on a 10-100 ps timescale, between 70 and 130 K. The slow process is an in-plane reorientation of the water molecule involving the breaking of hydrogen bonds with a framework that, despite the low temperatures involved, is analogous to rotational diffusion of water molecules in the bulk liquid. The fast process is a localized motion of the water molecule with no apparent analogs among known bulk or confined phases of water.

Fast Rotational Diffusion of Water Molecules in a 2D Hydrogen Bond Network at Cryogenic Temperatures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Prisk, Timothy; Hoffmann, Christina; Kolesnikov, Alexander I.

Individual water molecules or small clusters of water molecules contained within microporous minerals present an extreme case of confinement where the local structure of hydrogen bond networks are dramatically altered from bulk water. In the zinc silicate hemimorphite, the water molecules form a two-dimensional hydrogen bond network with hydroxyl groups in the crystal framework. Here in this paper, we present a combined experimental and theoretical study of the structure and dynamics of water molecules within this network. The water molecules undergo a continuous phase transition in their orientational configuration analogous to a two-dimensional Ising model. The incoherent dynamic structure factormore » reveals two thermally activated relaxation processes, one on a subpicosecond timescale and another on a 10–100 ps timescale, between 70 and 130 K. The slow process is an in-plane reorientation of the water molecule involving the breaking of hydrogen bonds with a framework that, despite the low temperatures involved, is analogous to rotational diffusion of water molecules in the bulk liquid. The fast process is a localized motion of the water molecule with no apparent analogs among known bulk or confined phases of water.« less

Fast Rotational Diffusion of Water Molecules in a 2D Hydrogen Bond Network at Cryogenic Temperatures

DOE PAGES

Prisk, Timothy; Hoffmann, Christina; Kolesnikov, Alexander I.; ...

2018-05-09

Individual water molecules or small clusters of water molecules contained within microporous minerals present an extreme case of confinement where the local structure of hydrogen bond networks are dramatically altered from bulk water. In the zinc silicate hemimorphite, the water molecules form a two-dimensional hydrogen bond network with hydroxyl groups in the crystal framework. Here in this paper, we present a combined experimental and theoretical study of the structure and dynamics of water molecules within this network. The water molecules undergo a continuous phase transition in their orientational configuration analogous to a two-dimensional Ising model. The incoherent dynamic structure factormore » reveals two thermally activated relaxation processes, one on a subpicosecond timescale and another on a 10–100 ps timescale, between 70 and 130 K. The slow process is an in-plane reorientation of the water molecule involving the breaking of hydrogen bonds with a framework that, despite the low temperatures involved, is analogous to rotational diffusion of water molecules in the bulk liquid. The fast process is a localized motion of the water molecule with no apparent analogs among known bulk or confined phases of water.« less

Simulations of Xe and U diffusion in UO2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Andersson, Anders D.; Vyas, Shyam; Tonks, Michael R.

2012-09-10

Diffusion of xenon (Xe) and uranium (U) in UO{sub 2} is controlled by vacancy mechanisms and under irradiation the formation of mobile vacancy clusters is important. Based on the vacancy and cluster diffusion mechanisms established from density functional theory (DFT) calculations, we derive continuum thermodynamic and diffusion models for Xe and U in UO{sub 2}. In order to capture the effects of irradiation, vacancies (Va) are explicitly coupled to the Xe and U dynamics. Segregation of defects to grain boundaries in UO{sub 2} is described by combining the bulk diffusion model with models of the interaction between Xe atoms andmore » vacancies with grain boundaries, which were derived from atomistic calculations. The diffusion and segregation models were implemented in the MOOSE-Bison-Marmot (MBM) finite element (FEM) framework and the Xe/U redistribution was simulated for a few simple microstructures.« less

Photonic Devices Based on Surface and Composition-Engineered Infrared Colloidal Nanocrystals

DTIC Science & Technology

2012-01-27

NQD/P3HT solar cells , the need for submicron-phase-separated polymer-NQD blends is therefore expressed by the limiting exciton diffusion length ...P3HT:PbSe are very critical in designing the PM-HJ solar cells : The thickness of P3HT should approximate to the thickness of exciton diffuse length in... cells , luminescent solar concentrators, light emitting diodes, lasers, photonic crystals, CdSe, PbSe, Germanium Jian Xu Pennsylvania State University

Record Charge Carrier Diffusion Length in Colloidal Quantum Dot Solids via Mutual Dot-To-Dot Surface Passivation.

PubMed

Carey, Graham H; Levina, Larissa; Comin, Riccardo; Voznyy, Oleksandr; Sargent, Edward H

2015-06-03

Through a combination of chemical and mutual dot-to-dot surface passivation, high-quality colloidal quantum dot solids are fabricated. The joint passivation techniques lead to a record diffusion length for colloidal quantum dots of 230 ± 20 nm. The technique is applied to create thick photovoltaic devices that exhibit high current density without losing fill factor. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Determination of carrier diffusion length in GaN

NASA Astrophysics Data System (ADS)

Hafiz, Shopan; Zhang, Fan; Monavarian, Morteza; Avrutin, Vitaliy; Morkoç, Hadis; Özgür, Ümit; Metzner, Sebastian; Bertram, Frank; Christen, Jürgen; Gil, Bernard

2015-01-01

Diffusion lengths of photo-excited carriers along the c-direction were determined from photoluminescence (PL) and cross-sectional cathodoluminescence (CL) measurements in p- and n-type GaN epitaxial layers grown on c-plane sapphire by metal-organic chemical vapor deposition. The investigated samples incorporate a 6 nm thick In0.15Ga0.85N active layer capped with either 500 nm p-GaN or 1500 nm n-GaN. The top GaN layers were etched in steps and PL from the InGaN active region and the underlying layers was monitored as a function of the top GaN thickness upon photo-generation near the surface region by above bandgap excitation. Taking into consideration the absorption in the top GaN layer as well as active and underlying layers, the diffusion lengths at 295 K and at 15 K were measured to be 93 ± 7 nm and 70 ± 7 nm for Mg-doped p-type GaN and 432 ± 30 nm and 316 ± 30 nm for unintentionally doped n-type GaN, respectively, at photogenerated carrier densities of 4.2 × 1018 cm-3 using PL spectroscopy. CL measurements of the unintentionally doped n-type GaN layer at much lower carrier densities of 1017 cm-3 revealed a longer diffusion length of 525 ± 11 nm at 6 K.

Radiation defect dynamics in Si at room temperature studied by pulsed ion beams

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wallace, J. B.; Myers, M. T.; Charnvanichborikarn, S.

The evolution of radiation defects after the thermalization of collision cascades often plays the dominant role in the formation of stable radiation disorder in crystalline solids of interest to electronics and nuclear materials applications. Here, we explore a pulsed-ion-beam method to study defect interaction dynamics in Si crystals bombarded at room temperature with 500 keV Ne, Ar, Kr, and Xe ions. The effective time constant of defect interaction is measured directly by studying the dependence of lattice disorder, monitored by ion channeling, on the passive part of the beam duty cycle. The effective defect diffusion length is revealed by the dependencemore » of damage on the active part of the beam duty cycle. Results show that the defect relaxation behavior obeys a second order kinetic process for all the cases studied, with a time constant in the range of ∼4–13 ms and a diffusion length of ∼15–50 nm. Both radiation dynamics parameters (the time constant and diffusion length) are essentially independent of the maximum instantaneous dose rate, total ion dose, and dopant concentration within the ranges studied. However, both the time constant and diffusion length increase with increasing ion mass. This demonstrates that the density of collision cascades influences not only defect production and annealing efficiencies but also the defect interaction dynamics.« less

Radiation defect dynamics in Si at room temperature studied by pulsed ion beams

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wallace, J. B.; Charnvanichborikarn, S.; Bayu Aji, L. B.

The evolution of radiation defects after the thermalization of collision cascades often plays the dominant role in the formation of stable radiation disorder in crystalline solids of interest to electronics and nuclear materials applications. Here in this paper, we explore a pulsed-ion-beam method to study defect interaction dynamics in Si crystals bombarded at room temperature with 500 keV Ne, Ar, Kr, and Xe ions. The effective time constant of defect interaction is measured directly by studying the dependence of lattice disorder, monitored by ion channeling, on the passive part of the beam duty cycle. The effective defect diffusion length ismore » revealed by the dependence of damage on the active part of the beam duty cycle. Results show that the defect relaxation behavior obeys a second order kinetic process for all the cases studied, with a time constant in the range of ~4–13 ms and a diffusion length of ~15–50 nm. Both radiation dynamics parameters (the time constant and diffusion length) are essentially independent of the maximum instantaneous dose rate, total ion dose, and dopant concentration within the ranges studied. However, both the time constant and diffusion length increase with increasing ion mass. This demonstrates that the density of collision cascades influences not only defect production and annealing efficiencies but also the defect interaction dynamics.« less

Radiation defect dynamics in Si at room temperature studied by pulsed ion beams

DOE PAGES

Wallace, J. B.; Charnvanichborikarn, S.; Bayu Aji, L. B.; ...

2015-10-06

The evolution of radiation defects after the thermalization of collision cascades often plays the dominant role in the formation of stable radiation disorder in crystalline solids of interest to electronics and nuclear materials applications. Here in this paper, we explore a pulsed-ion-beam method to study defect interaction dynamics in Si crystals bombarded at room temperature with 500 keV Ne, Ar, Kr, and Xe ions. The effective time constant of defect interaction is measured directly by studying the dependence of lattice disorder, monitored by ion channeling, on the passive part of the beam duty cycle. The effective defect diffusion length ismore » revealed by the dependence of damage on the active part of the beam duty cycle. Results show that the defect relaxation behavior obeys a second order kinetic process for all the cases studied, with a time constant in the range of ~4–13 ms and a diffusion length of ~15–50 nm. Both radiation dynamics parameters (the time constant and diffusion length) are essentially independent of the maximum instantaneous dose rate, total ion dose, and dopant concentration within the ranges studied. However, both the time constant and diffusion length increase with increasing ion mass. This demonstrates that the density of collision cascades influences not only defect production and annealing efficiencies but also the defect interaction dynamics.« less