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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

PERCOLATION ON GRAIN BOUNDARY NETWORKS: APPLICATION TO FISSION GAS RELEASE IN NUCLEAR FUELS

The percolation behavior of grain boundary networks is characterized in two- and three-dimensional lattices with circular macroscale cross-sections that correspond to nuclear fuel elements. The percolation of gas bubbles on grain boundaries, and the subsequent percolation of grain boundary networks is the primary mechanism of fission gas release from nuclear fuels. Both radial cracks and radial gradients in grain boundary property distributions are correlated with the fraction of grain boundaries vented to the free surfaces. Our results show that cracks surprisingly do not significantly increase the percolation of uniform grain boundary networks. However, for networks with radial gradients in boundary properties, the cracks can considerably raise the vented grain boundary content.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

A new phenomenological model to describe root-soil interactions based on percolation theory

In his paper on net primary productivity of terrestrial communities predicted from climatological data, Rosenzweig (1968) argued that variability in productivity is well accounted for by (evapo)-transpiration, and that water from transpiration is, on global scales, the most variable component in the photosynthesis reaction. The goal of this paper is to investigate whether variability in plant growth on local scales and within species is primarily related to transpiration under several scenarios including different terrain curvature, slope aspect, soil characteristics, and climate ranges. Here, we test the hypothesis that this relationship exists because root growth into the surface soil layers (0–2 m) tends to follow paths with minima in resistance, which in turn maximizes water flow and nutrient delivery rates that regulate growth. The set of all connected paths with individual pore-to-pore flow resistances less than a critical, percolating, value forms a cluster with mass fractal dimensionality, d f . We propose that roots follow paths through the 2D percolation cluster, defining the set of all optimal flow paths, making the 2D value of d f from percolation relevant to root fractal dimensionality. The tortuosity of such optimal paths as defined in percolation theory should then relate root length to root radial extent, linking the parameters of root tortuosity and plant productivity. Our analysis of large data sets across species implies that root radial extent and tree height are both proportional to cumulative transpiration until trees approached maximum height, and their growth rates are proportional to the transpiration rate, not to the moisture content. Local variations in tree height as functions of the variables investigated appear generally consistent with deduced variations in transpiration. Here this correlation is investigated more closely in the context of studies addressing individual tree species.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Percolative NiO decorated reduced-graphene oxide with a giant dielectric permittivity

Highlights: • NiO/r-GO composite exhibited a gaint dielectric permittivity of 3688 at 1 kHz. • NiO/r-GO composite is percolative w.r.t dielectric permittivity and conductivity. • Low threshold percolation is observed. • Increasing r-GO wt% decreased the interfacial resistance consistent with conductivity variation. - Abstract: NiO decorated reduced graphene oxide (r-GO) composites with varying r-GO weight percentages are synthesized using molecular level mixing technique. These composites are found to follow percolation theory with respect to dielectric behavior and conductivity values. A giant permittivity (ε′) value of 3688 was measured at 1 kHz when 2.4 wt% of r-GO was used in preparing NiO/r-GO composite. In comparison to NiO, enhanced permittivity values are recorded in the case of NiO/r-GO composites due to Maxwell-Wagner interfacial polarization between functionalized graphene sheets and NiO particles. It was also observed that ε′ values increased with decreasing NiO grain size up to the percolation threshold value. Moreover, ε′ values are found to be consistent with universal threshold values. Cole–Cole plots’ analysis revealed that the interfaces in the composites are more active than NiO grains.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Tunable Percolation in Semiconducting Binary Polymer Nanoparticle Glasses

Binary polymer nanoparticle glasses offer opportunities to realize the facile assembly of disparate components, with control over nanoscale and mesoscale domains, for the development of functional materials. Our report demonstrates that tunable electrical percolation can be achieved through semiconducting/insulating polymer nanoparticle glasses by varying the relative percentages of equal-sized nanoparticle constituents of the binary assembly. Using time-of-flight charge carrier mobility measurements and conducting atomic force microscopy, we show that these systems exhibit power law scaling percolation behavior with percolation thresholds of ~24–30%. We develop a simple resistor network model, which can reproduce the experimental data, and can be used to predict percolation trends in binary polymer nanoparticle glasses. Finally, we analyze the cluster statistics of simulated binary nanoparticle glasses, and characterize them according to their predominant local motifs as (p i , p 1-i )-connected networks that can be used as a supramolecular toolbox for rational material design based on polymer nanoparticles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Evolution of the Percolation Threshold in Muds and Mudrocks During Burial

Abstract Muds and mudrocks are important barriers to flow and perform this role over their entire depositional history, from mediating sediment‐ocean methane exchange to preventing leakage from hydrocarbon reservoirs, CO 2 sequestration targets, or nuclear waste repositories. It is well established that the percolation threshold, which is the fluid saturation at which percolation occurs, is directly related to the pressure sealing capacity of a mud or mudrock. However, the evolution of the percolation threshold during burial and diagenesis is not well understood. Using a data set of natural muds and mudrocks and resedimented laboratory mixtures, we show that the percolation threshold is strongly controlled by porosity, achieving a minimum of 0.10–0.30 at a porosity of 0.40, and increasing as porosity increases or decreases from that value, to as high as 0.60 at deposition and >0.80 at porosity <0.10. This implies a highly disconnected pore network at high and low porosities.

Daigle, Hugh↗
DOE OSTI2014

Percolation network in resistive switching devices with the structure of silver/amorphous silicon/p-type silicon

Conducting pathway of percolation network was identified in resistive switching devices (RSDs) with the structure of silver/amorphous silicon/p-type silicon (Ag/a-Si/p-Si) based on its gradual RESET-process and the stochastic complex impedance spectroscopy characteristics (CIS). The formation of the percolation network is attributed to amounts of nanocrystalline Si particles as well as defect sites embedded in a-Si layer, in which the defect sites supply positions for Ag ions to nucleate and grow. The similar percolation network has been only observed in Ag-Ge-Se based RSD before. This report provides a better understanding for electric properties of RSD based on the percolation network.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Permittivity transition from highly positive to negative: Polyimide/carbon nanotube composite's dielectric behavior around percolation threshold

In this report, a series of composite films consisting of polyimide as the matrix and multi-wall carbon nanotubes as the filler (PI/MWCNTs) were prepared in a water-based method with the use of triethylamine. Their dielectric properties were tested under frequency of between 100 Hz and 10 MHz, and it was revealed that the permittivity value behaved interestingly around the percolation threshold (8.01% in volume). The water-based method ensured that fillers had high dispersibility in the matrix before percolation, which led to a relatively high dielectric constant (284.28). However, the overlapping caused by excess MWCNTs created pathways for electrons inside the matrix, turning the permittivity to negative. The former phenomenon was highly congruent with the percolation power law, while the latter could be explained by the Drude Model. AC conductivity was measured for more supportive information. Additionally, scanning electron microscopy and transmission electron microscopy were employed to record MWCNTs' microscopic distribution and morphology at the percolation threshold.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Radiation-damage-induced transitions in zircon: Percolation theory applied to hardness and elastic moduli as a function of density

Two in literature predicted percolation transitions in radiation-damaged zircon (ZrSiO 4 ) were observed experimentally by measurement of the indentation hardness as a function of density and their correlation with the elastic moduli. Percolations occur near 30% and 70% amorphous fractions, where hardness deviates from its linear correlation with the elastic modulus ( E ), the shear modulus ( G ) and the bulk modulus ( K ). Finally, the first percolation point p c1 generates a cusp in the hardness versus density evolution, while the second percolation point is seen as a change of slope.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Transfer matrix computation of generalized critical polynomials in percolation

Percolation thresholds have recently been studied by means of a graph polynomial PB(p), henceforth referred to as the critical polynomial, that may be defined on any periodic lattice. The polynomial depends on a finite subgraph B, called the basis, and the way in which the basis is tiled to form the lattice. The unique root of P B (p) in [0, 1] either gives the exact percolation threshold for the lattice, or provides an approximation that becomes more accurate with appropriately increasing size of B. Initially P B (p) was defined by a contraction-deletion identity, similar to that satisfied by the Tutte polynomial. Here, we give an alternative probabilistic definition of P B (p), which allows for much more efficient computations, by using the transfer matrix, than was previously possible with contraction-deletion. We present bond percolation polynomials for the (4, 82), kagome, and (3, 122) lattices for bases of up to respectively 96, 162, and 243 edges, much larger than the previous limit of 36 edges using contraction-deletion. We discuss in detail the role of the symmetries and the embedding of B. For the largest bases, we obtain the thresholds p c (4, 82) = 0.676 803 329 · · ·, p c (kagome) = 0.524 404 998 · · ·, p c (3, 122) = 0.740 420 798 · · ·, comparable to the best simulation results. We also show that the alternative definition of P B (p) can be applied to study site percolation problems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Quantifying Percolated Triple Phase Boundary Density and Its Effects on Anodic Polarization in Ni-Infiltrated Ni/YSZ SOFC Anodes

Increasing the density of percolated triple phase boundaries (TPBs) by infiltrating nanoscale electrocatalysts can improve the performance of solid oxide fuel cell (SOFC) anodes. However, the complex microstructure of these infiltrated nanocatalysts creates challenges in quantifying their role in anode performance improvements. In this research, scanning electron microscopy of fractured cross-sections of a Ni-nanocatalyst infiltrated anodic symmetric cell along with three-dimensional (3-D) reconstruction of the same anode have been used to quantify the changes in percolated TPB densities due to infiltration. This change in percolated TPB density has been compared to the improvement in anode activation polarization resistance measured by electrochemical impedance spectroscopy (EIS). It was found that increased TPB densities only partially accounted for the measured performance improvement. Distribution of relaxation times (DRT) analyses showed that a reduction in the time constants of the catalytic processes in the anode also play a role, suggesting that the added nanoscale percolated TPB boundaries are more electrochemically active as compared to the cermet TPB boundaries.

25 ENERGY STORAGE↗
DOE OSTI2017

Extending the excluded volume for percolation threshold estimates in polydisperse systems: The binary disk system

For dispersions containing a single type of particle, it has been observed that the onset of percolation coincides with a critical value of volume fraction. When the volume fraction is calculated based on excluded volume, this critical percolation threshold is nearly invariant to particle shape. The critical threshold has been calculated to high precision for simple geometries using Monte Carlo simulations, but this method is slow at best, and infeasible for complex geometries. This article explores an analytical approach to the prediction of percolation threshold in polydisperse mixtures. Specifically, this paper suggests an extension of the concept of excluded volume, and applies that extension to the 2D binary disk system. The simple analytical expression obtained is compared to Monte Carlo results from the literature. In conclusion, the result may be computed extremely rapidly and matches key parameters closely enough to be useful for composite material design.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

When interflow also percolates: downslope travel distances and hillslope process zones.

In hillslopes with soils characterized by deep regoliths, such as Ultisols,Oxisols, and Alfisols, interflow occurs episodically over impeding layers near and parallel to the soil surface such as low-conductivity B horizons (e.g.Newman et al., 1998; Buttle andMcDonald, 2002; Du et al., In Review), till layers (McGlynn et al., 1999; Bishop et al., 2004), hardpans (McDaniel et al., 2008), C horizons (Detty and McGuire, 2010), and permeable bedrock (Tromp van Meerveld et al., 2007). As perched saturation develops within and above these impeding but permeable horizons, flow moves laterally downslope, but the perched water also continues to percolate through the impeding horizon to the unsaturated soils and saprolite below. Perched water and solutes will eventually traverse the zone of perched saturation above the impeding horizon and then enter and percolate through the impeding horizon. In such flow situations, only lower hillslope segments with sufficient downslope travel distance will deliver water to the riparian zone within the time scale of a storm.farther up the slope, lateral flow within the zone of perched saturation. will act mainly to shift the point of percolation (location where a water packet leaves the downslope flow zone in the upper soil layer and enters the impeding layer) down the hillslope from the point of infiltration. In flatter parts of the hillslope or in areas with little contrast between the conductivities of the upper and impeding soil layers, lateral flow distances will be negligible.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Sluggish, chemical bias and percolation phenomena in atomic transport by vacancy and interstitial diffusion in Ni-Fe alloys

In this paper, we report the results of extended atomistic modeling of intrinsic mobility of point defects and associated atomic transport in Ni-Fe model binary alloys. We consider the effects of composition and temperature and present evidence of the sluggish and chemically biased diffusion, and percolation effects occurring in atomic transport via the vacancy and interstitial migration mechanisms. The results are analyzed and discussed in the light of previous studies and some experimental observations. It is demonstrated that the sluggish diffusion, the chemically biased diffusion, and the percolation are interlinked phenomena that are defined by the chemical complexity of particular alloys. Methods for predicting these phenomena in multicomponent alloys are discussed.We report a fundamental understanding of sluggish diffusion, chemically-biased diffusion, as well as percolation phenomena, in Ni-Fe random alloys for vacancy and interstitial atom migration mechanisms.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Grain Boundary Percolation Modeling of Fission Gas Release in Oxide Fuels

We present a new approach to fission gas release modeling in oxide fuels based on grain boundary network percolation. The method accounts for variability in the bubble growth and coalescence rates on individual grain boundaries, and the resulting effect on macroscopic fission gas release. Two-dimensional representa- tions of fuel pellet microstructures are considered, and the resulting gas release rates are compared with traditional two-stage Booth models, which do not account for long-range percolation on grain boundary net- works. The results show that the requirement of percolation of saturated grain boundaries can considerably reduce the total gas release rates, particularly when gas resolution is considered.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Discontinuities in effective permeability due to fracture percolation

Motivated by a triaxial coreflood experiment with a sample of Utica shale where an abrupt jump in permeability was observed, possibly due to the creation of a percolating fracture network through the sample, we perform numerical simulations based on the experiment to characterize how the effective permeability of otherwise low-permeability porous media depends on fracture formation, connectivity, and the contrast between the fracture and matrix permeabilities. While a change in effective permeability due to fracture formation is expected, the dependence of its magnitude upon the contrast between the matrix permeability and fracture permeability and the fracture network structure is poorly characterized. We use two different high-fidelity fracture network models to characterize how effective permeability changes as percolation occurs. The first is a dynamic two-dimensional fracture propagation model designed to mimic the laboratory settings of the experiment. The second is a static three-dimensional discrete fracture network (DFN) model, whose fracture and network statistics are based on the fractured sample of Utica shale. Once the network connects the inflow and outflow boundaries, the effective permeability increases non-linearly with network density. In most networks considered, a jump in the effective permeability was observed when the embedded fracture network percolated. We characterize how the magnitude of the jump, should it occur, depends on the contrast between the fracture and matrix permeabilities. For small contrasts between the matrix and fracture permeabilities the change is insignificant. However, for larger contrasts, there is a substantial jump whose magnitude depends non-linearly on the difference between matrix and fracture permeabilities. A power-law relationship between the size of the jump and the difference between the matrix and fracture permeabilities is observed. In conclusion, the presented results underscore the importance of fracture network topology on the upscaled properties of the porous medium in which it is embedded.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Mapping Charge Percolation in Flowable Electrodes Used in Capacitive Deionization

Electrical percolation in flow electrode capacitive deionization is critical to mitigate electronic resistance and maximize ion electrosorption. It is experimentally challenging to characterize mass and charge transfer phenomena in flow electrodes with space and time dimensions. In this work, we demonstrate a way to resolve charge percolation pathways at sub-micron resolutions using synchrotron X-ray tomography and computational techniques. Three-dimensional reconstructed images provide a means to measure important micro- and mesoscale electrode properties, such as pore-size distribution, aggregation size, and percolation properties. Developing this microstructural understanding of flow-electrodes is necessary to understand how transport limitations impact separations performance and to inform operating conditions at the technology level (flow regimes).

36 MATERIALS SCIENCE↗
DOE OSTI2020

Programmable Anisotropy and Percolation in Supramolecular Patchy Particle Gels

Patchy particle interactions are predicted to facilitate the controlled self-assembly and arrest of particles into phase-stable and morphologically tunable "equilibrium" gels, which avoids the arrested phase separation and subsequent aging that is typically observed in traditional particle gels with isotropic interactions. Despite these promising traits of patchy particle interactions, such tunable equilibrium gels have yet to be realized in the laboratory due to experimental limitations associated with synthesizing patchy particles in high yield. Here, we introduce a supramolecular metal-coordination platform consisting of metallic nanoparticles linked by telechelic polymer chains, which validates the predictions associated with patchy particle interactions and facilitates the design of equilibrium particle hydrogels through limited valency interactions. We demonstrate that the interaction valency and self-assembly of the particles can be effectively controlled by adjusting the relative concentration of polymeric linkers to nanoparticles, which enables the gelation of patchy particle hydrogels with programmable local anisotropy, morphology, and low mechanical percolation thresholds. Moreover, by crowding the local environment around the patchy particles with competing interactions, we introduce an independent method to control the self-assembly of the nanoparticles, thereby enabling the design of highly anisotropic particle hydrogels with substantially reduced percolation thresholds. We thus establish a canonical platform that facilitates multifaceted control of the self-assembly of the patchy nanoparticles en route to the design of patchy particle gels with tunable valencies, morphologies, and percolation thresholds. These advances lay important foundations for further fundamental studies of patchy particle systems and for designing tunable gel materials that address a wide range of engineering applications.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Fast and accurate database searches with MS-GF+Percolator

To identify peptides and proteins from the large number of fragmentation spectra in mass spectrometrybased proteomics, researches commonly employ so called database search engines. Additionally, postprocessors like Percolator have been used on the results from such search engines, to assess confidence, infer peptides and generally increase the number of identifications. A recent search engine, MS-GF+, has previously been showed to out-perform these classical search engines in terms of the number of identified spectra. However, MS-GF+ generates only limited statistical estimates of the results, hence hampering the biological interpretation. Here, we enabled Percolator-processing for MS-GF+ output, and observed an increased number of identified peptides for a wide variety of datasets. In addition, Percolator directly reports false discovery rate estimates, such as q values and posterior error probabilities, as well as p values, for peptide-spectrum matches, peptides and proteins, functions useful for the whole proteomics community.

Environmental Molecular Sciences Laboratory↗