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DOE OSTI2014

Formation of magnetized prestellar cores with ambipolar diffusion and turbulence

We investigate the roles of magnetic fields and ambipolar diffusion during prestellar core formation in turbulent giant molecular clouds, using three-dimensional numerical simulations. Our simulations focus on the shocked layer produced by a converging large-scale flow and survey varying ionization and the angle between the upstream flow and magnetic field. We also include ideal magnetohydrodynamic (MHD) and hydrodynamic models. From our simulations, we identify hundreds of self-gravitating cores that form within 1 Myr, with masses M ∼ 0.04-2.5 M {sub ☉} and sizes L ∼ 0.015-0.07 pc, consistent with observations of the peak of the core mass function. Median values are M = 0.47 M {sub ☉} and L = 0.03 pc. Core masses and sizes do not depend on either the ionization or upstream magnetic field direction. In contrast, the mass-to-flux ratio does increase with lower ionization, from twice to four times the critical value. The higher mass-to-flux ratio for low ionization is the result of enhanced transient ambipolar diffusion when the shocked layer first forms. However, ambipolar diffusion is not necessary to form low-mass supercritical cores. For ideal MHD, we find similar masses to other cases. These masses are one to two orders of magnitude lower than the value M {sub mag,} {sub sph} = 0.007B {sup 3}/(G {sup 3/2}ρ{sup 2}) that defines a magnetically supercritical sphere under post-shock ambient conditions. This discrepancy is the result of anisotropic contraction along field lines, which is clearly evident in both ideal MHD and diffusive simulations. We interpret our numerical findings using a simple scaling argument that suggests that gravitationally critical core masses will depend on the sound speed and mean turbulent pressure in a cloud, regardless of magnetic effects.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2017

Regenerative Carbonate-Based Thermochemical Energy Storage System for Concentrating Solar Power

Southern Research has developed a thermochemical energy storage (TCES) technology that utilizes the endothermic-exothermic reversible carbonation of calcium oxide (lime) to store thermal energy at high-temperatures, such as those achieved by next generation concentrating solar power (CSP) facilities. The major challenges addressed in the development of this system include refining a high capacity, yet durable sorbent material and designing a low thermal resistance low-cost heat exchanger reactor system to move heat between the sorbent and a heat transfer fluid under conditions relevant for CSP operation (e.g., energy density, reaction kinetics, heat flow). The proprietary stabilized sorbent was developed by Precision Combustion, Inc. (PCI). A factorial matrix of sorbent compositions covering the design space was tested using accelerated high throughput screening in a thermo-gravimetric analyzer. Several promising formulations were selected for more thorough evaluation and one formulation with high capacity (0.38 g CO 2 /g sorbent) and durability (>99.7% capacity retention over 100 cycles) was chosen as a basis for further development of the energy storage reactor system. In parallel with this effort, a full range of currently available commercial and developmental heat exchange reactor systems and sorbent loading methods were examined through literature research and contacts with commercial vendors. Process models were developed to examine if a heat exchange reactor system and balance of plant can meet required TCES performance and cost targets, optimizing tradeoffs between thermal performance, exergetic efficiency, and cost. Reactor types evaluated included many forms, from microchannel reactor, to diffusion bonded heat exchanger, to shell and tube heat exchangers. The most viable design for application to a supercritical CO 2 power cycle operating at 200-300 bar pressure and >700°C was determined to be a combination of a diffusion bonded heat exchanger with a shell and tube reactor. A bench scale reactor system was then designed and constructed to test sorbent performance under more commercially relevant conditions. This system utilizes a tube-in tube reactor design containing approximately 250 grams sorbent and is able to operate under a wide range of temperature, pressure and flow conditions as needed to explore system performance under a variety of operating conditions. A variety of sorbent loading methods may be tested using the reactor design. Initial bench test results over 25 cycles showed very high sorbent stability (>99%) and sufficient capacity (>0.28 g CO 2 /g sorbent) for an economical commercial-scale system. Initial technoeconomic evaluation of the proposed storage system show that the sorbent cost should not have a significant impact on overall system cost, and that the largest cost impacts come from the heat exchanger reactor and balance of plant equipment, including compressors and gas storage, due to the high temperatures for sCO 2 cycles. Current estimated system costs are $47/kWhth based on current material and equipment cost estimates.

14 SOLAR ENERGY↗

DOE OSTI2018

Development of Novel Biodegradable Enrofloxacin–Silica Composite for In Vitro Drug Release Kinetic Studies

A sustained drug delivery system is developed by using nonionic polymer to formulate drug release rate from silica capsules. To serve this purpose, silica capsules filled with poly(ethylene glycol) (PEG) were incorporated with a veterinary antibiotic drug enrofloxacin (ENF); as a model hydrophobic drug by using a general and facile sol–gel route. The physicochemical properties of the prepared drug-loaded composites were investigated by scanning electron microscope (SEM), nitrogen adsorption, Fourier transform infrared spectroscopy and thermal analysis (TGA). The impact of the media’s ionic strength on the drug release was evaluated over a range of 0–0.4 M to simulate the gastrointestinal feed in two physiological pH conditions. Sodium chloride was applied for ionic concentration adjustment due to its ability to salt out polymers in the midrange of the lyotropic series. Simultaneously, the drug release kinetics was evaluated by fitting experimental data to common empirical (zero-order, first order and Higuchi) and semi-empirical (Ritger–Peppas and Sahlin–Peppas) models. The drug release kinetics from capsules revealed a non-Fickian diffusion and pure relaxation-controlled release. Of these models, Sahlin–Peppas equation best fit the release data of ENF. To determine the best model, non-linear regressions were carried out.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Thermophysical properties of sintered aluminum-silicon

The effect of silicon addition to aluminum on the thermophysical properties of Al was experimentally investigated. Thermal diffusivity, heat capacity, density, and thermal expansion of sintered Al-Si samples with Si content ranging 0-8 wt% were measured. For U-Mo/Al dispersion fuel for research reactors, an addition of Si (up to 8 wt% Si) to the Al matrix has been adopted as a method to reduce the formation of interaction layer between the U-Mo and the Al. In this study, the Si-added Al matrix was simulated by using a powder metallurgical method, in which an Al powder and a Si powder were mixed and sintered. All measured properties decreased with the addition of Si. The effect was most pronounced in thermal diffusivity while the decreases in heat capacity and density were relatively insignificant. The measured thermal conductivity from the present study was higher than those measured data for alloy samples available in the literature to the differences in the fabrication method. All measured data including this study, however, were lower than the prediction by the Bruggeman model. It is because the model assumes an ideal heat-transfer conditions such as spherical particles, homogeneous particle distribution, perfect bonding between Al and Si. (C) 2018 Elsevier B.V. All rights reserved.

Cho, Tae Won↗

DOE OSTI2021

Enhanced Diffusive Transport in Fluctuating Porous Media

Mass transport within porous structures is a ubiquitous process in biological, geological, and technological systems. Despite the importance of these phenomena, there is no comprehensive theory that describes the complex and diverse transport behavior within porous environments. While the porous matrix itself is generally considered a static and passive participant, many porous environments are in fact dynamic, with fluctuating walls, pores that open and close, and dynamically changing cross-links. While diffusion has been measured in fluctuating structures, notably in model biological systems, it is rarely possible to isolate the effect of fluctuations because of the absence of control experiments involving an identical static counterpart, and it is generally impossible to observe the dynamics of the structure. In this paper, we present a direct comparison of the diffusion of nanoparticles of various sizes within a trackable, fluctuating porous matrix and a geometrically equivalent static matrix, in conditions spanning a range of regimes from obstructed to highly confined. The experimental system comprised a close-packed layer of colloidal spheres that were either immobilized to a planar surface or allowed to fluctuate locally, within the space defined by their nearest neighbors. Interestingly, the effective long-time diffusion coefficient was approximately 35–65% greater in the fluctuating porous matrix than in the static one (depending on the size of the nanoparticle probes), regardless of the geometric regime. This was explained by considering the enhancing effects of matrix fluctuations on the short-time diffusion coefficient and cooperative “gate-opening” motions of matrix particles and nanoparticle probes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Mathematical Framework Underlying the In Situ Electrochemical Diagnosis of Adsorbed Intermediates Formed during Redox Reactions at Electrode Surfaces

Previously, we have presented an electrochemical technique wherein an electroactive tracer species is employed to probe the rate-limiting factors governing redox reactions at an electrode surface. In this technique, the electrode is first held potentiostatically to facilitate a redox process (step 1), and then the potential is released to open circuit conditions (step 2) so as to monitor the time-dependent re-equilibration of the electrode potential in the presence of the tracer. The time-dependent potential response in step 2 has been shown to contain information about diffusion—limited or desorption—limited steps, enabling in situ probing of the electrochemistry at the electrode surface during step 1. In the present contribution, a theoretical model governing the transient response in step 2 is developed for two limiting cases: diffusion—limited and desorption—limited recovery of the electrode potential. Mathematical modeling shows that, during re-equilibration, the step 2 potential transient corresponding to a case where step 1 involves surface adsorbed species which undergo desorption in step 2 exhibits a much longer time constant than that when re-equilibration occurs under diffusion limitations. The mathematical framework presented herein provides a sound fundamental basis for applying the aforementioned technique to studying adsorption-desorption processes during electrochemistry. Also, technique limitations are presented in light of the modeling findings.

25 ENERGY STORAGE↗

DOE OSTI2019

An Investigation of Plume Response to Soil Vapor Extraction and Hypothetical Drum Failure

Core Ideas Soil vapor extraction (SVE) wells are an effective interim remediation technique. Flow and transport modeling assists in evaluation of vapor plume behavior. Plume simulations assuming drum failure and SVE provide a framework for remediation planning. A small borehole subset could be monitored for detection of VOC releases due to drum failure. Soil vapor extraction (SVE) has been used at sites across the Department of Energy complex, including sites where legacy subsurface wastes represent a potential source of groundwater contamination. At Los Alamos National Laboratory (LANL), leakage from waste drums buried at an inactive chemical waste site has created a subsurface vapor plume of volatile organic compounds (VOCs). Soil vapor extraction operation in 2015 and rebound testing through 2017 were successful in reducing the plume's mass and mitigating VOC migration toward the water table. However, the possibility that waste drums could fail and release VOCs could pose a challenge in the future. To explore the impacts of drum failure, as well as the capabilities of SVE remediation, we simulated hypothetical contaminant release scenarios and subsequent SVE remediation. Three‐dimensional subsurface VOC behavior, including advection, diffusion, and plume interactions with topography, were simulated using the porous flow simulator Finite Element Heat and Mass Transfer. Simulations of future site conditions have allowed identification of “sentry” boreholes that can be monitored for early detection in case of drum failure. Sentry boreholes can also be used to set concentration thresholds above which SVE should be initiated. For the LANL site, simulations show that SVE can be started 3 yr following drum failure and remain a viable remediation tool. More broadly, the principles outlined in this work can be used to support remediation planning at other subsurface waste sites. Predictive models of future releases can be analyzed to set concentration threshold values, guide selection of sentry boreholes, and increase operational efficiency.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

A simple, validated approach for design of two-dimensional periodic particle patterns via acoustophoresis

Two-dimensional patterning of microparticles enables a wide range of functional materials, including patterned energy storage electrodes, flexible electronics, and sensor arrays. Particle patterning via acoustics offers an attractive path to generate a wide variety of 2D periodic patterns that introduce tailorable hierarchical porosity, useful for controlling surface area, transport distances, and other properties. This method is most effective with micron scale particles and patterns of tens to hundreds of microns. To enable systematic exploration of the broad design space for such patterns, this work develops a model of 2D and 3D assembly of particles at high loadings and validates the obtained patterns against both experiments and more computationally intensive modeling techniques. Using this simple model, connections are mapped between input parameters (like actuation conditions, particle volume fraction, material properties) and output geometrical features (like void size and shape, pattern connectivity, and surface area) so that they can be tailored to given applications. The utility of this simple model is illustrated by predicting and then experimentally demonstrating new hierarchical patterns resulting from multiple waves of different frequencies interacting. These multiscale patterns offer the potential to lift the limits on surface area, diffusion distances, and other features.

42 ENGINEERING↗

DOE OSTI2018

Diffusion of self-propelled particles in complex media

The diffusion of active microscopic organisms in complex environments plays an important role in a wide range of biological phenomena from cell colony growth to single organism transport. Here, we investigate theoretically and computationally the diffusion of a self-propelled particle (the organism) embedded in a complex medium composed of a collection of nonmotile solid particles that mimic soil or other cells. Under such conditions we find that the rotational relaxation time of the swimming direction depends on the swimming velocity and is drastically reduced compared to a pure Newtonian fluid. This leads to a dramatic increase (of several orders of magnitude) in the effective rotational diffusion coefficient of the self-propelled particles, which can lead to “self-trapping” of the active particles in such complex media. An analytical model is put forward that quantitatively captures the computational results. Our work sheds light on the role that the environment plays in the behavior of active systems and can be generalized in a straightforward fashion to understand other synthetic and biological active systems in heterogenous environments.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Atomization and dense-fluid breakup regimes in liquid rocket engines

Until recently, modern theory has lacked a fundamentally based model to predict the operating pressures where classical sprays transition to dense-fluid mixing with diminished surface tension. In this paper, such a model is presented to quantify this transition for liquid-oxygen–hydrogen and n-decane–gaseous-oxygen injection processes. The analysis reveals that respective molecular interfaces break down not necessarily because of vanishing surface tension forces but instead because of the combination of broadened interfaces and a reduction in mean free molecular path. When this occurs, the interfacial structure itself enters the continuum regime, where transport processes rather than intermolecular forces dominate. Using this model, regime diagrams for the respective systems are constructed that show the range of operating pressures and temperatures where this transition occurs. The analysis also reveals the conditions where classical spray dynamics persists even at high supercritical pressures. As a result, it demonstrates that, depending on the composition and temperature of the injected fluids, the injection process can exhibit either classical spray atomization, dense-fluid diffusion-dominated mixing, or supercritical mixing phenomena at chamber pressures encountered in state-of-the-art liquid rocket engines.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2024

Surface-Enhanced Raman Spectroscopy Combined with Multivariate Analysis for Fingerprinting Clinically Similar Fibromyalgia and Long COVID Syndromes

Fibromyalgia (FM) is a chronic central sensitivity syndrome characterized by augmented pain processing at diffuse body sites and presents as a multimorbid clinical condition. Long COVID (LC) is a heterogenous clinical syndrome that affects 10–20% of individuals following COVID-19 infection. FM and LC share similarities with regard to the pain and other clinical symptoms experienced, thereby posing a challenge for accurate diagnosis. This research explores the feasibility of using surface-enhanced Raman spectroscopy (SERS) combined with soft independent modelling of class analogies (SIMCAs) to develop classification models differentiating LC and FM. Venous blood samples were collected using two supports, dried bloodspot cards (DBS, n = 48 FM and n = 46 LC) and volumetric absorptive micro-sampling tips (VAMS, n = 39 FM and n = 39 LC). A semi-permeable membrane (10 kDa) was used to extract low molecular fraction (LMF) from the blood samples, and Raman spectra were acquired using SERS with gold nanoparticles (AuNPs). Soft independent modelling of class analogy (SIMCA) models developed with spectral data of blood samples collected in VAMS tips showed superior performance with a validation performance of 100% accuracy, sensitivity, and specificity, achieving an excellent classification accuracy of 0.86 area under the curve (AUC). Amide groups, aromatic and acidic amino acids were responsible for the discrimination patterns among FM and LC syndromes, emphasizing the findings from our previous studies. Overall, our results demonstrate the ability of AuNP SERS to identify unique metabolites that can be potentially used as spectral biomarkers to differentiate FM and LC.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2016

Studies on dispersive stabilization of porous media flows

Motivated by a need to improve the performance of chemical enhanced oil recovery (EOR) processes, we investigate dispersive effects on the linear stability of three-layer porous media flow models of EOR for two different types of interfaces: permeable and impermeable interfaces. Results presented are relevant for the design of smarter interfaces in the available parameter space of capillary number, Peclet number, longitudinal and transverse dispersion, and the viscous profile of the middle layer. The stabilization capacity of each of these two interfaces is explored numerically and conditions for complete dispersive stabilization are identified for each of these two types of interfaces. Key results obtained are (i) three-layer porous media flows with permeable interfaces can be almost completely stabilized by diffusion if the optimal viscous profile is chosen, (ii) flows with impermeable interfaces can also be almost completely stabilized for short time, but become more unstable at later times because diffusion flattens out the basic viscous profile, (iii) diffusion stabilizes short waves more than long waves which leads to a “turning point” Peclet number at which short and long waves have the same growth rate, and (iv) mechanical dispersion further stabilizes flows with permeable interfaces but in some cases has a destabilizing effect for flows with impermeable interfaces, which is a surprising result. These results are then used to give a comparison of the two types of interfaces. It is found that for most values of the flow parameters, permeable interfaces suppress flow instability more than impermeable interfaces.

42 ENGINEERING↗

DOE OSTI2017

Thermal Modeling of a Dual-Stage Sodium Thermal-Electrochemical Converter (Na-TEC)

The sodium thermal electrochemical converter (Na-TEC) is a heat engine that generates electricity through the isothermal expansion of sodium ions through a beta”-alumina solid-electrolyte. The Na-TEC is a closed system that can theoretically achieve conversion efficiencies above 45% when operating between thermal reservoirs at 1150 K and 550 K. However, thermal designs have confined previous single-stage devices to thermal efficiencies below 20%. To mitigate some of these limitations, we consider dividing the isothermal expansion into two stages; one at the evaporator temperature (1150 K) and another at an intermediate temperature (550 K – 950 K). This dual-stage Na-TEC takes advantage of regeneration and reheating, and could be amenable to better thermal management through a reduction of parasitic losses. These losses are comprised of (i) the heat input that does not participate in power production but simply bypasses the thermo-electrochemical process and is transferred to the condenser, and (ii) heat that is lost from the device directly to the surroundings due to poor insulation. Heat loss to the surroundings occurs from a lower average hot-side temperature given that a fraction of the power conversion occurs at an intermediate stage. Also, the condenser now directly interacts with the lower temperature of the intermediate stage, thereby reducing radiation loss. A simplified geometry is developed for this device to help guide its design from a heat transfer perspective. All thermal contact and boundary conditions are discussed, including the evaporation and condensation of sodium vapor, thermal leakage through the housing, and the thermal contact between the beta”-alumina and the housing. A ray tracing method assuming gray, diffuse surfaces is used to account for the internal radiation heat transfer within the device. Liquid sodium flows in a capillary wick between the condenser and the evaporator with Pe << 1, so only conduction heat transfer is considered within this liquid return path. For simplicity, natural convection between the sodium vapor and the device housing is neglected. A numerical linear resistance model (<5% error when compared to a finite element model) is used to determine the expected conversion temperatures of each stage for a range of candidate materials. Furthermore, a numerical model (<2% error) is developed to find the factor of increase in the thermal resistance for several designs of corrugated features for the device housing. By using an iterative scheme, efficiency vs. power curves are created for a number of material and size combinations. Finally, the fundamental tradeoff between the power and efficiency is explored in conjunction with the total system size.

14 SOLAR ENERGY↗

DOE OSTI2015

Multiple-tracer tests for contaminant transport process identification in saturated municipal solid waste

Highlights: • Multiple tracers were applied to saturated MSW to test dual-porosity properties. • Lithium demonstrated to be non-conservative as a tracer. • 260 mm diameter column too small to test transport properties of MSW. • The classical advection-dispersion mode was rejected due to high dispersivity. • Characteristic diffusion times did not vary with the tracer. - Abstract: Two column tests were performed in conditions emulating vertical flow beneath the leachate table in a biologically active landfill to determine dominant transport mechanisms occurring in landfills. An improved understanding of contaminant transport process in wastes is required for developing better predictions about potential length of the long term aftercare of landfills, currently measured in timescales of centuries. Three tracers (lithium, bromide and deuterium) were used. Lithium did not behave conservatively. Given that lithium has been used extensively for tracing in landfill wastes, the tracer itself and the findings of previous tests which assume that it has behaved conservatively may need revisiting. The smaller column test could not be fitted with continuum models, probably because the volume of waste was below a representative elemental volume. Modelling compared advection-dispersion (AD), dual porosity (DP) and hybrid AD–DP models. Of these models, the DP model was found to be the most suitable. Although there is good evidence to suggest that diffusion is an important transport mechanism, the breakthrough curves of the different tracers did not differ from each other as would be predicted based on the free-water diffusion coefficients. This suggested that solute diffusion in wastes requires further study.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2014

The CO-to-H{sub 2} conversion factor across the Perseus molecular cloud

We derive the CO-to-H{sub 2} conversion factor, X {sub CO} = N(H{sub 2})/I {sub CO}, across the Perseus molecular cloud on sub-parsec scales by combining the dust-based N(H{sub 2}) data with the I {sub CO} data from the COMPLETE Survey. We estimate an average X {sub CO} ∼ 3 × 10{sup 19} cm{sup –2} K{sup –1} km{sup –1} s and find a factor of ∼3 variations in X {sub CO} between the five sub-regions in Perseus. Within the individual regions, X {sub CO} varies by a factor of ∼100, suggesting that X {sub CO} strongly depends on local conditions in the interstellar medium. We find that X {sub CO} sharply decreases at A{sub V} ≲ 3 mag but gradually increases at A{sub V} ≳ 3 mag, with the transition occurring at A{sub V} where I {sub CO} becomes optically thick. We compare the N(H I), N(H{sub 2}), I {sub CO}, and X {sub CO} distributions with two models of the formation of molecular gas, a one-dimensional photodissociation region (PDR) model and a three-dimensional magnetohydrodynamic (MHD) model, tracking both the dynamical and chemical evolution of gas. The PDR model based on the steady state and equilibrium chemistry reproduces our data very well but requires a diffuse halo to match the observed N(H I) and I {sub CO} distributions. The MHD model matches our data reasonably well, suggesting that time-dependent effects on H{sub 2} and CO formation are insignificant for an evolved molecular cloud like Perseus. However, we find interesting discrepancies, including a broader range of N(H I), likely underestimated I {sub CO}, and a large scatter of I {sub CO} at small A{sub V} . These discrepancies most likely result from strong compressions and rarefactions and density fluctuations in the MHD model.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2017

Crystallization and Thermoelectric Transport in Semiconductor Micro- and Nanostructures Under Extreme Conditions

This project focused on thermoelectric transport in semiconductor micro and nanostructures where moderate and typical operating voltages and currents lead to extreme thermal gradients and current densities. Models that describe behavior of semiconducting materials typically assume an equilibrium condition or slight deviations from it. In these cases the generation-recombination processes are assumed to have reached a local equilibrium for a given temperature. Hence, free carrier concentrations and their mobilities, band-gap, thermal conductivity, thermoelectric properties, mobility of atoms and mechanical properties of the material, can be described as a function of temperature. In the case of PN junctions under electrical bias, carrier concentrations can change up to ~ 1020 cm-3 and a drift-diffusion approximation is typically used to obtain the carrier concentrations while assuming that the material properties do not change. In non-equilibrium conditions, the assumption that the material properties remain the same may not be valid. While the increased conduction-band electron concentration may not have a drastic effect on the material, large hole concentration is expected to soften the material as ‘a hole’ comes into existence as a broken bond in the lattice. As the hole density approaches 1022 cm-3, the number of bonds holding the lattice together is significantly reduced, making it easier to break additional bonds, reduce band-gap and inhibit phonon transport. As these holes move away from where they were generated, local properties are expected to deviate significantly from the equilibrium case. Hence, temperature alone is not sufficient to describe the behavior of the material. The behavior of the solid material close to a molten region (liquid-solid interfaces) is also expected to deviate from the equilibrium case as a function of hole injection rate, which can be drastically increased or decreased in the presence of an electric field. In the past years we have investigated the possible thermoelectric explanation of asymmetric melting of self-heated Si micro-structures using equilibrium materials’ properties that exist in the literature. We have analyzed the contribution of the electrons and the holes and identified the generation-transport-recombination of minority carriers (GTR) as the reason for an extreme change in the thermal profile in presence of strong generation and electric field. A more complete analysis required construction of models that capture the individual generation and recombination processes to understand the thermal profile as well as the possibility of electronic softening and non-equilibrium melting of the structure below melting temperature. The possibility of melting a material at a lower temperature breaks the correlation between the atomic mobility and the kinetic energy in the system for a given temperature and may allow alternative growth processes. This may also be the mechanism behind ‘amorphization-without-melting in layered structures heated with laser pulses’ that has been reported earlier. The conventional models for semiconductors are constructed for low temperature operation and their projections to higher temperatures do not yield reasonable carrier concentrations. Using these models, the free hole concentrations are calculated to be on the order of 1019 cm-3 at melting, which also do not correlate well with the latent heat of fusion. The melt is expected to correspond to broken bond concentrations on the order of the atomic density (~5x1022 cm-3 for Silicon). Hence, using conventional models the thermoelectric contribution expected from the GTR process is estimated to be much smaller than it likely is. Our work focused on improving the computational models and electrical characterization of materials and devices to better understand thermoelectric trabsport under extremen thermal gradients and current densities. Specifically, during this project, we have - Expanded our computational models to include self-consistent solution of Poisson charge equation (together with current and heat equations currently solved) for improved accuracy of role of bipolar conduction, - Developed a crystallization model incorporating experimentally determined nucleation rates and growth velocities to enable simulation of grain growth, growth-from-melt, filament formation and retention, - Performed high-temperature characterization of relevant materials (including metal contacts, interfacial and insulation layers); electrical and thermal conductivities, Seebeck coefficient, carrier mobility and concentration, - Performed High-speed device-level characterization of metastable amorphous and crystalline phases, crystallization and amorphization dynamics, melting and crystalline growth-from-melt, - Observed and characterized formation of microplasmas in electrically stressed ZnO nanoforests.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Distributed Generation Market Demand (dGen) model

The Distributed Generation Market Demand (dGen) model simulates customer adoption of distributed energy resources (DERs) for residential, commercial, and industrial entities in the United States or other countries through 2050. The dGen model can be used for identifying the sectors, locations, and customers for whom adopting DERs would have a high economic value, for generating forecasts as an input to estimate distribution hosting capacity analysis, integrated resource planning, and load forecasting, and for understanding the economic or policy conditions in which DER adoption becomes viable, and for illustrating sensitivity to market and policy changes such as retail electricity rate structures, net energy metering, and technology costs.

Array↗

DOE OSTI2017

Submarine landslides triggered by destabilization of high-saturation hydrate anomalies: LANDSLIDES CAUSED BY HYDRATE ANOMALIES

Submarine landslides occur along continental margins at depths that often intersect the gas hydrate stability zone, prompting suggestions that slope stability may be affected by perturbations that arise from changes in hydrate stability. Here we develop a numerical model to identify the conditions under which the destabilization of hydrates results in slope failure. Specifically, we focus on high-saturation hydrate anomalies at fine-grained to coarse-grained stratigraphic boundaries that can transmit bridging stresses that decrease the effective stress at sediment contacts and disrupt normal sediment consolidation. We evaluate slope stability before and after hydrate destabilization. Hydrate anomalies act to significantly increase the overall slope stability due to large increases in effective cohesion. However, when hydrate anomalies destabilize there is a loss of cohesion and increase in effective stress that causes the sediment grains to rapidly consolidate and generate pore pressures that can either trigger immediate slope failure or weaken the surrounding sediment until the pore pressure diffuses away. In cases where failure does not occur, the sediment can remain weakened for months. In cases where failure does occur, we quantify landslide dynamics using a rate and state frictional model and find that landslides can display either slow or dynamic (i.e., catastrophic) motion depending on the rate-dependent properties, size of the stress perturbation, and the size of the slip patch relative to a critical nucleation length scale. Our results illustrate the fundamental mechanisms through which the destabilization of gas hydrates can pose a significant geohazard.

58 GEOSCIENCES↗