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Results for “effective diffusivity”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,009 records · Page 56
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Lipid Rafts: Buffers of Cell Membrane Physical Properties

Lateral organization of lipids in the cell membrane appears to be an ancient feature of the cell, given the existence of lipid rafts in both eukaryotic and prokaryotic cells. Currently seen as platforms for protein partitioning, we posit that lipid rafts are capable of playing another role: stabilizing membrane physical properties over varying temperatures and other environmental conditions. Membrane composition defines the mechanical and viscous properties of the bilayer. The composition also varies strongly with temperature, with systematic changes in the partitioning of high and low melting temperature membrane components. In this way, rafts function as buffers of membrane physical properties, progressively counteracting environmental changes via compositional changes; i.e., more high melting lipids partition to the fluid phase with increasing temperature, increasing the bending modulus and viscosity, as thermal effects decrease these same properties. To provide an example of this phenomenon, we have performed neutron scattering experiments and atomistic molecular dynamics simulations on a phase separated model membrane. The results demonstrate a buffering effect in both the lateral diffusion coefficient and the bending modulus of the fluid phase upon changing temperature. Furthermore, this demonstration highlights the potentially advantageous stabilizing effect of complex lipid compositions in response to temperature and potentially other membrane destabilizing environmental conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Simulations of singlet exciton diffusion in organic semiconductors: a review

Our review describes the various aspects of simulation strategies for exciton diffusion in condensed phase thin films of organic semiconductors. Several methods for calculating energy transfer rate constants are discussed along with procedures for how to account for energetic disorder. Exciton diffusion can be modelled by using kinetic Monte-Carlo methods or master equations. Recent literature on simulation efforts for estimating exciton diffusion lengths of various conjugated polymers and small molecules are introduced. Moreover, these studies are discussed in the context of the effects of morphology on exciton diffusion and the necessity of accurate treatment of disorder for comparison of simulation results with those of experiment.

14 SOLAR ENERGY↗
DOE OSTI2015

Ab initio determination of the instability growth rate of warm dense beryllium-deuterium interface

Accurate knowledge about the interfacial unstable growth is of great importance in inertial confinement fusion. During implosions, the deuterium-tritium capsule is driven by laser beams or X-rays to access the strongly coupled and partially degenerated warm dense matter regime. At this stage, the effects of dissipative processes, such as diffusion and viscosity, have significant impact on the instability growth rates. Here, we present ab initio molecular dynamics simulations to determine the equations of state and the transport coefficients. Several models are used to estimate the reduction in the growth rate dispersion curves of Rayleigh-Taylor and Richtmyer-Meshkov instabilities with considering the presence of these dissipative effects. We show that these instability growth rates are effectively reduced when considering diffusion. The findings provide significant insights into the microscopic mechanism of the instability growth at the ablator-fuel interface and will refine the models used in the laser-driven hydrodynamic instability experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Effects of the guide field on electron distribution functions in the diffusion region of asymmetric reconnection

Crescent electron distribution functions in the electron diffusion region in asymmetric reconnection with a guide field (strength less than 50% of the upstream magnetic field) are investigated by theory and fully kinetic simulations. Electron motion in the electron diffusion region is a combination of meandering across the current sheet and gyration around the guide field. Combining the two canonical momentum conservation laws in a one-dimensional model with the energy conservation law, we derive the shape of crescent electron distribution functions in both velocity planes: perpendicular to the magnetic field and coplanner with the magnetic field. There are two major effects of the guide field on crescent distribution functions: (1) widening the opening angle of the crescent in a reduced distribution function and (2) the linear cut-off of a distribution function nonparallel to the magnetic field. We also discuss a translational mapping (perpendicular to the linear cut-off) of distribution functions between the X-line and another position. In addition, considering the gyration due to the normal magnetic field, we predict the shape of distribution functions in general positions in the electron diffusion region. Finally, the predictions will be useful to identify features of magnetic reconnection in a guide field by satellite observations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Numerical Diffusion (Mixing) of Material in Numerical Simulations of Hydrodynamics [Slides]

It is often assumed that a material interface between two materials is spread over a few numerical cells in numerical simulations for hydrodynamics. Also, we have the impression that higher order methods introduce less numerical diffusion (mixing) of material. As we know one of the purposes of adaptive mesh refinement (AMR) is to resolve interfaces between materials, but we would like to know how effective AMR is to reduce numerical diffusion of material. We will present our investigation about numerical diffusion (mixing) of material in xRage. The result of the investigation indicates that the assumptions mentioned above are not always valid. In this talk, we will also demonstrate the effectiveness of numerical techniques to reduce numerical diffusion of material, including contact discontinuity steepening, isotropic interface steepening, max interface steepening, material interface reconstruct.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Fluorescence Correlation Spectroscopy and Nonlinear Stochastic Reaction-Diffusion

The currently existing theory of fluorescence correlation spectroscopy (FCS) is based on the linear fluctuation theory originally developed by Einstein, Onsager, Lax, and others as a phenomenological approach to equilibrium fluctuations in bulk solutions. For mesoscopic reaction-diffusion systems with nonlinear chemical reactions among a small number of molecules, a situation often encountered in single-cell biochemistry, it is expected that FCS time correlation functions of a reaction-diffusion system can deviate from the classic results of Elson and Magde [Biopolymers (1974) 13:1-27]. We first discuss this nonlinear effect for reaction systems without diffusion. For nonlinear stochastic reaction-diffusion systems there are no closed solutions; therefore, stochastic Monte-Carlo simulations are carried out. We show that the deviation is small for a simple bimolecular reaction; the most significant deviations occur when the number of molecules is small and of the same order. Extending Delbrück-Gillespie’s theory for stochastic nonlinear reactions with rapidly stirring to reaction-diffusion systems provides a mesoscopic model for chemical and biochemical reactions at nanometric and mesoscopic level such as a single biological cell.

Del Razo, Mauricio↗
DOE OSTI2016

Generalized theory of diffusion based on kinetic theory

Here, we propose to use spin hydrodynamics, a two-fluid model of spin propagation, as a generalization of the diffusion equation. We show that in the dense limit spin hydrodynamics reduces to Fick's law and the diffusion equation. In the opposite limit spin hydrodynamics is equivalent to a collisionless Boltzmann treatment of spin propagation. Spin hydrodynamics avoids unphysical effects that arise when the diffusion equation is used to describe to a strongly interacting gas with a dilute corona. We apply spin hydrodynamics to the problem of spin diffusion in a trapped atomic gas. We find that the observed spin relaxation rate in the high-temperature limit [Sommer et al., Nature (London) 472, 201 (2011)] is consistent with the diffusion constant predicted by kinetic theory.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Dependence of radiation belt simulations to assumed radial diffusion rates tested for two empirical models of radial transport

Radial diffusion is one of the dominant physical mechanisms that drives acceleration and loss of the radiation belt electrons, which makes it very important for nowcasting and forecasting space weather models. In this paper, we investigate the sensitivity of the two parameterizations of the radial diffusion of Brautigam and Albert (2000) and Ozeke et al. (2014) on long-term radiation belt modeling using the Versatile Electron Radiation Belt (VERB). Following Brautigam and Albert (2000) and Ozeke et al. (2014), we first perform 1-D radial diffusion simulations. Comparison of the simulation results with observations shows that the difference between simulations with either radial diffusion parameterization is small. To take into account effects of local acceleration and loss, we perform 3-D simulations, including pitch angle, energy, and mixed diffusion. We found that the results of 3-D simulations are even less sensitive to the choice of parameterization of radial diffusion rates than the results of 1-D simulations at various energies (from 0.59 to 1.80 MeV). This result demonstrates that the inclusion of local acceleration and pitch angle diffusion can provide a negative feedback effect, such that the result is largely indistinguishable simulations conducted with different radial diffusion parameterizations. Finally, we also perform a number of sensitivity tests by multiplying radial diffusion rates by constant factors and show that such an approach leads to unrealistic predictions of radiation belt dynamics.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Study of electrical resistivity and thermal conductivity into neutral plasma

The major portion of the bulk plasma in magnetospheric space, interplanetary plasma belts and the solar winds contain neutral particles. Evidently these neutral particles undergo binary collisions with the charged particles and among themselves so as to contribute significantly to the transport and diffusion process in a singly charged electron – ion magnetoplasma. The effects of the neutral particles collisions on various diffusion transport coefficients are studied for magnetised electron-ion plasma and appropriately modified coefficients are derived analytically. The results reveal that these coefficients increase significantly owing to the effect of the charge -neutral and neutral-neutral collisions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Evaluating and modeling the effects of surface sampling factors on the recovery of organic chemical attribution signatures using the accelerated diffusion sampler and solvent extraction

In this study, an experimental design matrix was created and executed in order to test the effects of various real-world factors on the ability of the (1) accelerated diffusion sampler with solid phase micro-extraction (ADS-SPME) and (2) solvent extraction to capture organic chemical attribution signatures (CAS) from dimethyl methylphosphonate (DMMP) spiked onto painted wall board (PWB) surfaces. The DMMP CAS organic impurities sampled by ADS-SPME and solvent extraction were analyzed by gas chromatography/mass spectrometry (GC/MS). The number of detected DMMP CAS impurities and their respective GC/MS peak areas were determined as a function of DMMP stock, DMMP spiked volume, exposure time, SPME sampling time, and ADS headspace pressure. Based on the statistical analysis of experimental results, several general conclusions are made: (1) ADS-SPME with vacuum (i.e., reduced pressure) increased the amount of detected CAS impurity, as measured by GC/MS peak area, by a factor of 1.7 to 1.9 for PWB under certain experimental conditions, (2) the amount of detected CAS impurity was most influenced by spiked volume, stock, and ADS headspace pressure, (3) the ADS had no measurable effect on the number of detected DMMP impurities, that is, the ADS (with and without reduced pressure) had no practical effect on the DMMP impurity profile collected from spiked PWB, and (4) solvent extraction out performed ADS-SPME in terms of consistently capturing all or most of the targeted DMMP impurities from spiked PWB.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Helium effects on the surface and subsurface evolutions in single-crystalline tungsten

Tungsten (W) has been perceived as one of the most promising plasma facing materials (PFMs) for future fusion reactors. In the past decade, its behavior under irradiation and helium (He) plasma interaction has been extensively studied. However, some key knowledge gaps still exist, such as the influence of crystallographic orientation on the surface and subsurface evolutions. In this work, we focus on the He ion-beam irradiation damage effects in mirror-polished single-crystalline W samples with three different surface planes of {100}, {110} and {111}. Irradiation was performed at room temperature using 40 keV He+ to a fluence of 1 × 10 16 /cm 2 , followed by thermal desorption spectroscopy (TDS) up to ~1920 K. The microstructures of He-irradiated W before and after TDS heat treatment were characterized by scanning and transmission electron microscopy. Subsurface He bubbles were imaged in all irradiated samples, but newly formed <111>-oriented surface grains and surface blisters were only observed in W {100} and {110} starting orientations. These results reveal that radiation damage, He thermal desorption, and surface/subsurface evolution are all strongly dependent on crystallographic orientation. Underlying physical mechanisms are discussed based on ion channeling effects, He-vacancy interactions, and surface diffusion. In conclusion, these findings provide new insights into He effects in W.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Mass transfer in catalytic depolymerization: External effectiveness factors and serendipitous processivity in stagnant and stirred melts

Several heterogeneous catalysts are being developed to recycle plastics. Most operate in viscous polymer melts, where external mass transfer effects could limit the supply of co-reactants to active sites. External mass transfer can also impede the diffusion of long chain products away from the catalyst after each cut. Product egress limitations could potentially confer unintentional processivity to catalyst operation, i.e. a tendency for the catalyst to repeatedly cut the same chain after an initial encounter. We formulate reaction–diffusion equations to quantify mass transfer effects on the co-reactant transport to the catalyst and the degree of serendipitous processivity. Results are developed for catalysts in stagnant or stirred melts, with simple expressions involving Damkohler, Peclet, and Sherwood numbers, i.e. dimensionless combinations of rate constants, catalyst particle size, polymer diffusivities, and shear rates (where applicable). In conclusion, we estimate the impact of these effects for a spherical core–shell catalyst.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Strain effects on oxygen transport in tetragonal zirconium dioxide

Temperature accelerated dynamics and molecular dynamics simulations are used to investigate the strain effects on oxygen interstitial and vacancy migration in tetragonal zirconium dioxide. At zero external strain, the anisotropic migration mechanisms of oxygen defects are characterized. At non-zero strains, both the crystal structure and defect migration barriers are modified by strain. Under compressive strains, the defect migration barrier increases with the increasing strain for both interstitials and vacancies. The crystal structure transforms from a tetragonal to a nearly cubic fluorite structure. Accordingly, the defect migration becomes nearly isotropic. Under dilative strains, the migration barrier first decreases then increases with increasing strain for both types of defects. The tetragonal phase transforms to a lower symmetry structure that is close to the orthorhombic phase. In turn, the defect migration becomes highly anisotropic. Under both compressive and dilative strains, interstitials respond to strain more strongly than vacancies. At small dilative strains, an oxygen interstitial has comparable diffusivity to a vacancy, suggesting that both types of defects can contribute to oxygen transport, if they are present. Although currently no previous result is available to validate oxygen interstitial diffusion behavior, the trend of strain effects on oxygen vacancy diffusion is in good agreement with available experimental and theoretical studies in the literature.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Stochastic field-line wandering in magnetic turbulence with shear. I. Quasi-linear theory

We investigate the random walk of magnetic field lines in magnetic turbulence with shear. In the first part of the series, we develop a quasi-linear theory in order to compute the diffusion coefficient of magnetic field lines. We derive general formulas for the diffusion coefficients in the different directions of space. We like to emphasize that we expect that quasi-linear theory is only valid if the so-called Kubo number is small. We consider two turbulence models as examples, namely, a noisy slab model as well as a Gaussian decorrelation model. For both models we compute the field line diffusion coefficients and we show how they depend on the aforementioned Kubo number as well as a shear parameter. It is demonstrated that the shear effect reduces all field line diffusion coefficients.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Dynamical model for social distancing in the U.S. during the COVID-19 epidemic

Social distancing has led to a “flattening of the curve” in many states across the U.S. This is part of a novel, massive, global social experiment which has served to mitigate the COVID-19 pandemic in the absence of a vaccine or effective anti-viral drugs. Hence it is important to be able to forecast hospitalizations reasonably accurately. We propose on phenomenological grounds a random walk/generalized diffusion equation which incorporates the effect of social distancing to describe the temporal evolution of the probability of having a given number of hospitalizations. The probability density function is log-normal in the number of hospitalizations, which is useful in describing pandemics where the number of hospitalizations is very high. We used this insight and data to make forecasts for states using Monte Carlo methods. Back testing validates our approach, which yields good results about a week into the future. States are beginning to reopen at the time of submission of this paper and our forecasts indicate possible precursors of increased hospitalizations. However, the trends we forecast for hospitalizations as well as infections thus far show moderate growth. Additionally we studied the reproducibility in New York (Italian strain) and California (Wuhan strain). We find that even if there is a difference in the transmission of the two strains, social distancing has been able to control the progression of COVID 19.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Effect of Electropulsing-Assisted Ultrasonic Nanocrystalline Surface Modification on the Surface Mechanical Properties and Microstructure of Ti-6Al-4V Alloy

The effect of electropulsing-assisted ultrasonic nanocrystalline surface modification (EP-UNSM) on surface mechanical properties and microstructure of Ti-6Al-4V alloy is investigated. Compared to conventional ultrasonic nanocrystalline surface modification (UNSM), EP-UNSM can effectively facilitate surface roughness and morphology, leading to excellent surface roughness (reduced from Ra 0.918 to Ra 0.028 μm by UNSM and Ra 0.019 μm by EP-UNSM) and smoother morphology with less cracks and defects. Surface friction coefficients are enhanced, resulting in lower and smoother friction coefficients. In addition, the surface-strengthened layer and ultra-refined grains are significantly enhanced with more severe plastic deformation and a greater surface hardness (a maximum hardness value of 407 HV and an effective depth of 550 μm, in comparison with the maximum hardness value of 364 HV and effective depth of 300 μm obtained by conventional UNSM). Remarkable enhancement of surface mechanical properties can be attributed to the refined gradient microstructure and the enhanced severe plastic deformation layer induced by coupling the effects of UNSM and electropulsing. The accelerated dislocation mobility and atom diffusion caused by the thermal and athermal effects of electropulsing treatment may be the primary intrinsic reasons for these improvements.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Charge Carrier Diffusion Length Determination in 4H-SiC Schottky Alpha Detectors

When developing semiconductor radiation detectors detailed characterization of the detector behavior is required. The ability of a semiconductor radiation detector to collect the charge liberated by incident ionizing radiation is a critical characteristic. Several factors influence the charge collection efficiency of a semiconductor radiation detector, including electron-hole trapping, applied electric field strength, and dopant concentrations and dimensions of low doped regions. Applying a reverse bias electric potential to a low doped semiconductor region creates a free charge carrier depleted region and establishes an electric field which can remove subsequently freed charge in the form of an electrical signal. When ionizing radiation is incident upon a semiconductor electron-hole pairs are generated. These charge carriers are created along the path of the ionizing radiation regardless of the doping concentration. However, only the charge freed in the low doped epitaxial region of a detector will be collected as a result of the applied electric field. When the electric field is insufficient to develop a depleted region equal to or larger than the range of the ionizing radiation in the detector material some charge freed by the ionizing radiation outside of the sensitive region will be lost, thus potentially resulting in less than complete charge collection. The incomplete collection of charge complicates the analysis of the incident particle energy spectrum. Charge freed in the highly doped bulk region beyond the low doped epitaxial region may diffuse back into the low doped depleted region and be subsequently included in the integral pulse. The amount of charge collected as a result of this diffusion mechanism is dependent upon the diffusion length of the charge carriers in the material. The diffusion length is subsequently dependent on the material properties of the detector including the number of defects, trapping centers, and temperature. In order to fully characterize the properties of 4H-SiC as a radiation detector the diffusion length was calculated by adjusting the theoretical diffusion length value used in the calculation of the charge collection efficiency to agree with empirically observed charge collection efficiencies. The discrepancy between the observed and theoretical charge collection efficiency at 50 to 150 volts applied bias indicates an unexplained charge collection phenomenon which is contributing to the larger than predicted charge collection efficiency of the detectors. This voltage range corresponds to an intermediate applied bias, indicating that either the theoretical depletion width is too short, the diffusion length varies with the composition of the region that the charge carriers are diffusing through, or some other phenomenon is involved. If the charge carrier diffusion length varies depending on whether or not the diffusing charge is freed in unbiased epitaxy or bulk layer, then a function describing the variation of the diffusion layer could be determined by measuring the diffusion length at the applied voltages used previously, but over a range of epitaxial layer thicknesses. Future work includes the characterization of the effects of high temperature operation on the diffusion length of 4H-SiC in addition to measuring the effects of varying energy alpha emitter electrodeposition on the observed diffusion length. Additional Schottky barrier contacts, namely those with a nickel-platinum contact, will be tested in various sizes which have been developed in order to eliminate certain failure mechanisms and explore the potential effects of Schottky contact size on charge collection efficiency. (authors)

36 MATERIALS SCIENCE↗
DOE OSTI2020

Polymer Chain Diffusion in All-Polymer Nanocomposites: Confinement vs Chain Acceleration

All-polymer nanocomposites, in which soft, polymer-based nanoparticles are dispersed in the polymer matrix, have received great interest lately due to their potential use in a range of applications, including drug delivery and self-healing materials. However, the impact of this new class of nanoparticles on the dynamics of a linear polymer matrix in an all-polymer nanocomposite is still largely unknown. In this work, we report that the addition of polystyrene soft nanoparticles accelerates the diffusion of high molecular weight linear PS chains over a range of nanoparticle loadings. Our results show that at nanoparticle loadings below 1%, the diffusion of the linear matrix increases, presumably via a constraint release mechanism. At loadings above 1%, the increase in diffusion is mitigated by confinement effects of the nanoparticles. Thus, the response of these all-polymer nanocomposites is dominated by the balance of entropic confinement of the chain, which slows diffusion and a constraint release mechanism that speeds up the diffusion. However, the diffusion of the linear chain in the all-polymer nanocomposite is faster than that of the same chain in the melt at all loadings, diverging from the behavior of most nanocomposites with hard, impenetrable nanoparticles. Thus, the mechanism that accelerates the chain diffusion dominates in these systems. This behavior is unusual and fundamentally different than what has been reported for nanocomposites with hard inorganic nanoparticles, indicating that new perspectives are needed for these materials where the control of loading can either accelerate or decelerate the dynamics of the matrix in a distinctive manner.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗