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DOE OSTI2021

Measurement of the angular distribution of wavelength-shifted light emitted by TPB

We present measurements of the angular distribution of re-emitted light from tetraphenyl butadiene thin films when exposed to 128 nm light, which is the peak of the liquid Argon (LAr) scintillation spectrum, in vacuum. Films ranging from 250 nm to 5.5 μm in thickness are measured. All films were fabricated by evaporation deposition on ultraviolet transmitting (UVT) acrylic substrates. Preliminary comparisons of the angular distribution to that produced by a detailed Monte Carlo model are also presented. The current shortcomings of the model are discussed and future plans briefly outlined.

47 OTHER INSTRUMENTATION↗

DOE OSTI2024

Slicing Pomerons in ultraperipheral collisions using forward neutrons from nuclear breakup

We argue that measurements of forward neutrons from nuclear breakup in inclusive high energy photon-nucleus ( γ A ) scattering provide a novel way to study small- x dynamics of QCD in heavy-ion ultraperipheral collisions (UPCs). Using models for hadronic fluctuations of the real photon and neutron emission in nuclear fragmentation, we calculate the distribution over the number of evaporation neutrons produced in γ Pb collisions at the Large Hadron Collider. We show that it is correlated with the number of wounded nucleons (inelastic collisions) and, hence, can constrain the mechanism of nuclear shadowing and its x dependence. Published by the American Physical Society 2024

Physics↗

DOE OSTI2021

Pressure Exchanger for Energy Recovery in a Trans-Critical CO2 Refrigeration System

Trans-critical CO2 vapor compression (VC) refrigeration cycles require a high compression ratio, which is associated with high expansion losses. To recover these expansion losses, a pressure exchange process between the low- and high-pressure sides of the VC cycle is proposed and examined in this study. The proposed pressure exchange system is an open type constant volume process where the high- and low-pressure flows mix inside the system. This prototype is inspired by the pressure exchangers used in reverse-osmosis (RO) desalination systems. In this system, a 2D model was generated and modeled using the computational fluid dynamics (CFD) technique. The numerical model ignored any losses due to leakage or hydraulic friction and the process is considered adiabatic. For the modeling, it was assumed that the inlet conditions for the two pressure exchanger flows are similar to the flow conditions at the evaporator and gas cooler outlets in a VC cycle. Two parameters are examined to test the validity of the system and understand their effect on the performance, including the inlet flow rate represented by the inlet velocity and the process time represented by the speed of rotation. A total of nine cases were simulated and analyzed in this study.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2015

Lattice Boltzmann methods for multiphase flow and phase-change heat transfer

We report that over the past few decades, tremendous progress has been made in the development of particle-based discrete simulation methods versus the conventional continuum-based methods. In particular, the lattice Boltzmann (LB) method has evolved from a theoretical novelty to a ubiquitous, versatile and powerful computational methodology for both fundamental research and engineering applications. It is a kinetic-based mesoscopic approach that bridges the microscales and macroscales, which offers distinctive advantages in simulation fidelity and computational efficiency. Applications of the LB method are now found in a wide range of disciplines including physics, chemistry, materials, biomedicine and various branches of engineering. The present work provides a comprehensive review of the LB method for thermofluids and energy applications, focusing on multiphase flows, thermal flows and thermal multiphase flows with phase change. The review first covers the theoretical framework of the LB method, revealing certain inconsistencies and defects as well as common features of multiphase and thermal LB models. Recent developments in improving the thermodynamic and hydrodynamic consistency, reducing spurious currents, enhancing the numerical stability, etc., are highlighted. These efforts have put the LB method on a firmer theoretical foundation with enhanced LB models that can achieve larger liquid-gas density ratio, higher Reynolds number and flexible surface tension. Examples of applications are provided in fuel cells and batteries, droplet collision, boiling heat transfer and evaporation, and energy storage. Lastly, further developments and future prospect of the LB method are outlined for thermofluids and energy applications.

42 ENGINEERING↗

DOE OSTI2021

Computational fluid dynamics modeling and analysis of silica nanoparticle synthesis in a flame spray pyrolysis reactor

Flame Spray Pyrolysis (FSP) is a method for large-scale production of nanoparticles and nanoscale powders employed in a wide range of industrial applications. Particle size and morphology are complex functions of the physicochemical phenomena occurring in the FSP reactor. An extensive study of FSP-related phenomena can be utilized to develop effective strategies for achieving desired particle size/morphology and scaling up the overall yield of an FSP system. In this work, a computational fluid dynamics (CFD) model of an FSP reactor is developed to simulate the coupling of key phenomena involved in the particle synthesis process: liquid spray breakup and evaporation, mixing, combustion, and particle formation/growth of silica nanoparticles. Herein, the particle sizes and their distributions from the CFD simulations are validated against experimental data. Subsequently, the simulations are utilized to investigate the impact of process parameters on the resultant flame dynamics and particle growth. Firstly, the CFD results show that the particle sizes are strongly correlated with the precursor concentration in the solvent. At lower precursor concentrations, the spread of the distribution is relatively insensitive to the value of the concentration. At higher concentrations, the spread is higher as the collision probability between particles is higher. Secondly, increasing the pilot flow rate increases the length of the pilot flames impacting the local ignition location of the spray flame. Lastly, it is shown that the dispersion gas flow rate strongly influences the spray flame shape. This shape can be used for control of particle growth as it helps determine the regions of high temperature and the residence time of the particles in the high temperature region enabling the design and process optimization of the FSP reactor.

42 ENGINEERING↗

DOE OSTI2016

Understanding Impacts of Catalyst-Layer Thickness on Fuel-Cell Performance via Mathematical Modeling

In this article, a two-dimensional, multiphase, transient model is introduced and used to explore the impact of catalyst-layer thickness on performance. In particular, the tradeoffs between water production and removal through transport or evaporation are highlighted, with a focus on low-temperature performance. For the latter, a case study of an ultra-thin catalyst layer is undergone to explore how various material properties alter the steady-state and startup performance of a cell. The findings provide understanding and guidance to optimize fuel-cell performance with thin electrodes.

25 ENERGY STORAGE↗

DOE OSTI2023

Methanediol from cloud-processed formaldehyde is only a minor source of atmospheric formic acid

Atmospheric formic acid is severely underpredicted by models. A recent study proposed that this discrepancy can be resolved by abundant formic acid production from the reaction ( 1 ) between hydroxyl radical and methanediol derived from in-cloud formaldehyde processing and provided a chamber-experiment-derived rate constant, k 1 = 7.5 × 10 −12 cm 3 s −1 . High-level accuracy coupled cluster calculations in combination with E,J -resolved two-dimensional master equation analyses yield k 1 = (2.4 ± 0.5) × 10 −12 cm 3 s −1 for relevant atmospheric conditions ( T = 260–310 K and P = 0–1 atm). We attribute this significant discrepancy to HCOOH formation from other molecules in the chamber experiments. More importantly, we show that reversible aqueous processes result indirectly in the equilibration on a 10 min. time scale of the gas-phase reaction HCHO + H 2 O ⇌ HOCH 2 OH (2) with a HOCH 2 OH to HCHO ratio of only ca . 2%. Although HOCH 2 OH outgassing upon cloud evaporation typically increases this ratio by a factor of 1.5–5, as determined by numerical simulations, its in-cloud reprocessing is shown using a global model to strongly limit the gas-phase sink and the resulting production of formic acid. Based on the combined findings in this work, we derive a range of 1.2–8.5 Tg/y for the global HCOOH production from cloud-derived HOCH 2 OH reacting with OH. The best estimate, 3.3 Tg/y, is about 30 times less than recently reported. The theoretical equilibrium constant K eq (2) determined in this work also allows us to estimate the Henry’s law constant of methanediol (8.1 × 10 5 M atm −1 at 280 K).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Self-consistent modeling of tokamak edge plasma transport with lithium sources

Magnetic confinement fusion devices require effective heat and particle exhaust solutions on the divertor plates to operate sustainably, especially under reactor-relevant conditions. Liquid lithium divertors have been proposed to address two major challenges: control of excessive heat flux to plasma-facing components through vapor shielding and minimization of core plasma contamination from impurities. The National Spherical Torus Experiment-Upgrade (NSTX-U) will explore lithium as a divertor material due to its potential to meet both objectives. We present a self-consistent coupling framework between the plasma boundary transport code UEDGE and the lithium wall transport code Wall–Li to evaluate the feasibility and operational limits of lithium-based divertors. The model aims to optimize lithium sourcing levels to prevent core plasma contamination via fuel dilution while ensuring divertor protection through vapor shielding. This integrated framework, applicable to any tokamak with lithium sources, dynamically adjusts lithium sourcing based on local plasma conditions and surface temperature. The coupled model is tested using NSTX-like geometry and plasma conditions to assess its performance and reliability. Wall–Li calculates lithium fluxes from plasma-facing components, incorporating physical sputtering, thermally enhanced sputtering, and evaporation driven by surface temperature and ion flux. These fluxes are reintroduced into UEDGE as neutral lithium atoms, enabling simulation of their transport and distribution within the plasma. UEDGE computes plasma and neutral transport, surface heat flux, and iteratively feeds this information back to Wall–Li. A small time step is employed to ensure numerical stability and convergence, enabling accurate simulations over typical tokamak discharge durations. This integrated modeling approach provides a robust tool for identifying operational regimes that balance effective lithium sourcing with minimal core plasma contamination, offering critical insights for optimizing lithium-based divertor systems in current and future fusion devices.

Magnetic confinement fusion↗

DOE OSTI2018

Water for electricity in India: A multi-model study of future challenges and linkages to climate change mitigation

This paper provides projections of water withdrawals and consumption for electricity generation in India through 2050. Based on the results from five energy-economic modeling teams, the paper explores the implications of economic growth, power plant cooling policies, and electricity CO2 emissions reductions on water withdrawals and consumption. To isolate modeling differences, the five teams used harmonized assumptions regarding economic and population growth, the distribution of power plants by cooling technologies, and withdrawals and consumption intensities. The results demonstrate the different but potentially complementary implications of cooling technology policies and efforts to reduce CO2 emissions. The application of closed-loop cooling technologies substantially reduces water withdrawals but increases consumption. The water implications of CO2 emissions reductions, depend critically on the approach to these reductions. Focusing on wind and solar power reduces consumption and withdrawals; a focus on nuclear power increases both; and a focus on hydroelectric power could increase consumptive losses through evaporation.

electricity generation↗

DOE OSTI2014

Comparative studies of optical and elastic properties of ZrO{sub 2} thin films prepared under normal and oblique incidence deposition geometries

Oblique angle deposited optical thin films have attracted recent researcher’s interest because of their attractive optical, micro-structural, mechanical properties and more importantly because of their great potential in achieving tunability in refractive index. These properties in turn make it important in case of designing different optical devices. In the present work, ZrO{sub 2} thin films have been deposited on fused silica substrate by electron beam evaporation technique in normal as well as oblique angle deposition configurations. Optical properties, especially refractive index of the films have been estimated by fitting the measured transmission spectra with suitable theoretical dispersion models. Atomic force microscopy has been employed to characterize morphological properties of samples. The elastic properties of both the films are estimated by Atomic Force Acoustic Microscopy, a new and highly sensitive technique for thin films.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Bark beetle impacts on forest evapotranspiration and its partitioning

Insect outbreaks affect forest structure and function and represent a major category of forest disturbance globally. However, the resulting impacts on evapotranspiration (ET), and especially hydrological partitioning between the abiotic (evaporation) and biotic (transpiration) components of total ET, are not well constrained. As a result, we combined remote sensing, eddy covariance, and hydrological modeling approaches to determine the effects of bark beetle outbreak on ET and its partitioning at multiple scales throughout the Southern Rocky Mountain Ecoregion (SRME), USA. At the eddy covariance measurement scale, 85 % of the forest was affected by beetles, and water year ET as a fraction of precipitation (P) decreased by 30 % relative to a control site, with 31 % greater reductions in growing season transpiration relative to total ET. At the ecoregion scale, satellite remote sensing masked to areas of >80 % tree mortality showed corresponding ET/P reductions of 9–15 % that occurred 6–8 years post-disturbance, and indicated that the majority of the total reduction occurred during the growing season; the Variable Infiltration Capacity hydrological model showed an associated 9–18 % increase in the ecoregion runoff ratio. Long-term (16–18 year) ET and vegetation mortality datasets extend the length of previously published analyses and allowed for clear characterization of the forest recovery period. During that time, transpiration recovery outpaced total ET recovery, which was lagged in part due to persistently reduced winter sublimation, and there was associated evidence of increasing late summer vegetation moisture stress. Overall, comparison of three independent methods and two partitioning approaches demonstrated a net negative impact of bark beetles on ET, and a relatively greater negative impact on transpiration, following bark beetle outbreak in the SRME.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Does Regional Hydroclimate Change Scale Linearly With Global Warming?

Many aspects of climate change scale linearly with global warming. However, nonlinear changes are possible, especially in the context of hydroclimate, and under emissions scenarios with stabilized global temperature, as aspired to by current climate targets. In CMIP5 and 6, a progressively larger land area shows nonlinear changes as a function of global warming when considering precipitation, evaporation, and soil moisture, with the latter showing nonlinearity over ~50% of global land. Here, using ensemble simulations with the Community Earth System Model 1, in which individual forcing factors are held constant, we illustrate how nonadditive responses to anthropogenic greenhouse gases and industrial and fire-related aerosols can yield complex soil moisture changes in certain regions. This complexity contributes to uncertainty in regional soil moisture projections and suggests that the timing of, as well as model response uncertainty to, future aerosol reductions will have significant impacts on regional hydroclimate change as global temperatures stabilize.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2013

Influence of diamond surface termination on thermal boundary conductance between Al and diamond

The effect of diamond surface treatment on the Thermal Boundary Conductance (TBC) between Al and diamond is investigated. The treatments consist in either of the following: exposition to a plasma of pure Ar, Ar:H and Ar:O, and HNO{sub 3}:H{sub 2}SO{sub 4} acid dip for various times. The surface of diamond after treatment is analyzed by X-ray Photoelectron Spectroscopy, revealing hydrogen termination for the as-received and Ar:H plasma treated samples, pure sp{sup 2} termination for Ar treated ones and oxygen (keton-like) termination for the other treatments. At ambient, all the specific treatments improve the TBC between Al and diamond from 23 {+-} 2 MW m{sup -2} K{sup -1} for the as-received to 65 {+-} 5, 125 {+-} 20, 150 {+-} 20, 180 {+-} 20 MW m{sup -2} K{sup -1} for the ones treated by Ar:H plasma, acid, pure Ar plasma, and Ar:O plasma with an evaporated Al layer on top, respectively. The effect of these treatments on temperature dependence are also observed and compared with the most common models available in the literature as well as experimental values in the same system. The results obtained show that the values measured for an Ar:O plasma treated diamond with Al sputtered on top stay consistently higher than the values existing in the literature over a temperature range from 78 to 290 K, probably due a lower sample surface roughness. Around ambient, the TBC values measured lay close to or even somewhat above the radiation limit, suggesting that inelastic or electronic processes may influence the transfer of heat at this metal/dielectric interface.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2013

KINKS AND DENTS IN PROTOPLANETARY DISKS: RAPID INFRARED VARIABILITY AS EVIDENCE FOR LARGE STRUCTURAL PERTURBATIONS

We report on synoptic observations at 3.6 and 4.5 {mu}m of young stellar objects in IC 348 with 38 epochs covering 40 days. We find that among the detected cluster members, 338 at [3.6] and 269 at both [3.6] and [4.5], many are variable on daily to weekly timescales with typical fluctuations of {approx}0.1 mag. The fraction of variables ranges from 20% for the diskless pre-main sequence stars to 60% for the stars still surrounded by infalling envelopes. We also find that stars in the exposed cluster core are less variable than the stars in the dense, slightly younger, southwestern ridge. This trend persists even after accounting for the underlying correlation with infrared spectral energy distribution type, suggesting that the change in variable fraction is not simply a reflection of the change in relative fraction of class I versus class II sources across the cloud, but instead reflects a change in variability with age. We also see a strong correlation between infrared variability and X-ray luminosity among the class II sources. The observed variability most likely reflects large changes in the structure of the inner wall located at the dust sublimation radius. We explore the possibility that these structural perturbations could be caused by a hot spot on the star heating dust above the sublimation temperature, causing it to evaporate rapidly, and increasing the inner radius for a portion of the disk. Under a number of simplifying assumptions we show that this model can reproduce the size and timescale of the 3.6 and 4.5 {mu}m fluctuations. Regardless of its source, the infrared variability indicates that the inner disk is not a slowly evolving entity, but instead is a bubbling, warped, dented mass of gas and dust whose global size and shape fluctuate in a matter of days.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

Remarks on the fission barriers of super-heavy nuclei

Shell-correction energies of super-heavy nuclei are approximated by using QαQα values of measured decay chains. Five decay chains were analyzed, which start at the isotopes 285 Fl, 294 118, 291 Lv, 292 Lv and 293 Lv. The data are compared with predictions of macroscopic-microscopic models. Fission barriers are estimated that can be used to eliminate uncertainties in partial fission half-lives and in calculations of evaporation-residue cross-sections. In that calculations, fission probability of the compound nucleus is a major factor contributing to the total cross-section. The data also provide constraints on the cross-sections of capture and quasi-fission in the entrance channel of the fusion reaction. Here, arguments are presented that fusion reactions for synthesis of isotopes of elements 118 and 120 may have higher cross-sections than assumed so far.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

DOE OSTI2022

Title Coherent X-ray Studies of Surface Growth and Patterning Processes

X-ray Photon Correlation Spectroscopy (XPCS) is being developed as a tool to study nanoscale dynamics of fluctuations during thin film growth and surface patterning. XPCS examines the evolution of the X-ray scattering speckle pattern in reciprocal space to reveal dynamics information not accessible through any other means. Unlike low-coherence conventional X-ray scattering, which incoherently averages over different regions of a sample, coherent X-ray scattering is sensitive to the detailed structure of a given sample at that moment in time. In thin film growth processes, heterodyning, which occurs due to coherent mixing of two scattered signals, can be used to investigate the relationship between surface growth velocity and defect propagation. And, for polycrystalline thin film growth, the spatial coherence of the X-ray beam can substitute for the missing spatial coherence of the growth process to track layered growth in detail, even in a growth regime in which there are no conventional growth oscillations of the X-ray intensity. This has opened the door for detailed dynamics studies of individual atomic layers during real-world growth and patterning, not just in perfect single-crystal growth cases, which greatly expands the applicability of in-situ X-ray scattering methods. Step-flow dynamics in mounded polycrystalline growth has been studied separately for two thin film organic semiconductors deposited by thermal deposition in a vacuum environment, C60 and diindenoperylene (DIP). Highly oriented polycrystalline thin films are readily obtained in both systems, where mounds are composed of crystalline monolayer-height steps and terraces in a so-called wedding cake morphology. The formation of mounds is understood to be due to significant Ehrlich-Schwoebel step edge barriers that inhibit molecules from hopping down from one layer to the one below. The mounds exhibit local step flow, which can be monitored using coherent X-ray scattering. This is made possible due to heterodyning between scattering from the average mounds and the moving steps, which becomes visible in XPCS analysis. The effect of desorption, i.e. re-evaporation of deposited molecules is found to be important for understanding these processes. The impact of this work is to enable testing of models of step dynamics, the shape of mounds, and merging of mounds to form continuous thin films. Highly ordered polycrystalline thin films deposited on inexpensive substrates have applications in thin film solar cells and other organic electronic devices. In a separate set of experiments, speckle analysis during self-organized ion beam nanopatterning reveals memory stretching back to the beginning of patterning in the early stages and enables measurement of the velocity of self-organized patterns across surfaces providing the possibility of stringent new tests of the theory of pattern formation and motion.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Electron Transport in Plasmas with Lithium-Coated Plasma-Facing Components

The Lithium Tokamak Experiment (LTX) is a spherical tokamak designed to study the low-recycling regime through the use of lithium-coated shells conformal to the last closed flux surface (LCFS). A lowered recycling rate is expected to flatten core $T_\mathrm{e}$ profiles, raise edge $T_\mathrm{e}$, strongly affect $n_\mathrm{e}$ profiles, and enhance confinement. To study these unique plasmas, a Thomson scattering diagnostic uses a $\le 20$~J, 30~ns FWHM pulsed ruby laser to measure $T_\mathrm{e}$ and $n_\mathrm{e}$ at 11 radial points on the horizontal midplane, spaced from the magnetic axis to the outer edge at a single temporal point for each discharge. Scattered light is imaged through a spectrometer onto an intensified CCD. The diagnostic is absolutely calibrated using a precision light source and Raman scattering. Measurements of $n_\mathrm{e}$ are compared with line integrated density measurements from a microwave interferometer. Adequate signal to noise is obtained with $n_\mathrm{e} \ge 2 \times 10^{18}\,\mathrm{m^{-3}}$. Thomson profiles of plasmas following evaporation of lithium onto room-temperature plasma-facing components (PFCs) are used in conjunction with magnetic equilibria as input for TRANSP modeling runs. Neoclassical calculations are used to determine $T_\mathrm{i}$ profiles, which have levels that agree with passive charge exchange recombination spectroscopy (CHERS) measurements. TRANSP results for confinement times and stored energies agree with diamagnetic loop measurements. Results of $\chi_\mathrm{e}$ result in values as low as 7 m$^2$/s near the core, which rise to around 100 m$^2$/s near the edge. These are the first measurements of $\chi_\mathrm{e}$ in LTX, or its predecessor, the Current Drive Experiment-Upgrade (CDX-U), with lithium PFCs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

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↗