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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Relaxed Current Matching Requirements in Highly Luminescent Perovskite Tandem Solar Cells and Their Fundamental Efficiency Limits

Perovskite-based tandem solar cells are of increasing interest as they approach commercialization. Here we use experimental parameters from optical spectroscopy measurements to calculate the limiting efficiency of perovskite–silicon and all-perovskite two-terminal tandems, employing currently available bandgap materials, as 42.0% and 40.8%, respectively. We show luminescence coupling between subcells (the optical transfer of photons from the high-bandgap to low-bandgap subcell) relaxes current matching when the high-bandgap subcell is a luminescent perovskite. We calculate that luminescence coupling becomes important at charge trapping rates (=10 6 s -1 ) already being achieved in relevant halide perovskites. Luminescence coupling increases flexibility in subcell thicknesses and tolerance to different spectral conditions. For maximal benefit, the high-bandgap subcell should have the higher short-circuit current under average spectral conditions. This can be achieved by reducing the bandgap of the high-bandgap subcell, allowing wider, unstable bandgap compositions to be avoided. Lastly, we visualize luminescence coupling in an all-perovskite tandem through cross-section luminescence imaging.

14 SOLAR ENERGY↗
DOE OSTI2022

Searches for light dark matter using condensed matter systems

Identifying the nature of dark matter (DM) has long been a pressing question for particle physics. In the face of ever-more-powerful exclusions and null results from large-exposure searches for TeV-scale DM interacting with nuclei, a significant amount of attention has shifted to lighter (sub-GeV) DM candidates. Direct detection of the light DM in our galaxy by observing DM scattering off a target system requires new approaches compared to prior searches. Lighter DM particles have less available kinetic energy, and achieving a kinematic match between DM and the target mandates the proper treatment of collective excitations in condensed matter systems, such as charged quasiparticles or phonons. In this context, the condensed matter physics of the target material is crucial, necessitating an interdisciplinary approach. In this review, we provide a self-contained introduction to direct detection of keV–GeV DM with condensed matter systems. We give a brief survey of DM models and basics of condensed matter, while the bulk of the review deals with the theoretical treatment of DM-nucleon and DM-electron interactions. Here, we also review recent experimental developments in detector technology, and conclude with an outlook for the field of sub-GeV DM detection over the next decade.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Polymer-iron oxide hybrid films for controlling electrokinetic properties

Electrokinetic phenomena at polymer-water interfaces are central to technologies for water purification, ion separations, and energy conversion, yet the ability to systematically control polymer surface charge and associated electrokinetic processes remains limited. Here, we demonstrate a simple liquid-phase infiltration (LPI) method to synthesize polymer–metal oxide hybrid films with controllable interfacial properties. Hydroxy-terminated poly(2-vinylpyridine) (P2VP-OH) brushes grafted to silicon substrates were infiltrated with iron nitrate from ethanolic solution, followed by low-temperature thermal treatment to convert the infiltrated precursor into iron oxide. Spectroscopic ellipsometry, X-ray photoelectron spectroscopy, and thermogravimetric analysis confirmed oxide incorporation and hybrid film formation without polymer degradation. Electrokinetic measurements reveal that the hybrid films acquire the electrokinetic properties of the infiltrated oxide, with concentration-dependent streaming potentials and surface conductivities closely matching those of pure iron oxide films. These results establish metal oxide infiltration as a scalable and low-cost strategy for controlling interfacial charge in polymer surfaces. The approach introduces new materials and design parameters for tailoring ion selectivity, transport, and energy conversion, with broad implications for the development of advanced membranes, electrokinetic harvesting devices, and polymer-supported oxide electrodes.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Cryogenic Vibrationally Resolved Photoelectron Spectroscopy of OH–(H2O): Confirmation of Multidimensional Franck-Condon Simulation Results for the Transition State of the OH + H2O Reaction

We present a transition state spectroscopic study of the OH + H2O reaction using the experimental technique of cryogenic Negative Ion Photoelectron Spectroscopy (NIPES). The recorded NIPE spectrum at 193 nm exhibits multiple vibrational progressions that include excitations to the shared H atom antisymmetric stretching mode with an interval of 0.32 eV as well as other progressions, mainly involving the H bending and O…O symmetric stretching modes. The Vertical Detachment Energy (VDE) was measured at 3.53 eV, whereas an upper limit for the Adiabatic Detachment Energy (ADE) was estimated at 2.90 eV. These values are in excellent agreement with the theoretically computed values of 3.51 eV and 2.83 eV respectively, obtained at the CCSD(T)/aug-cc-pV5Z level of theory. The recorded NIPE spectrum is in very good agreement when compared to the one recently reported from four-dimensional Franck-Condon simulations, in which a similar spectral profile was predicted. Besides observing the ground state, a charge-transfer excited state in the form of [OH–(H2O)+] is identified with a relative energy of 1.39 eV, well matching the previous prediction of 1.36 eV. This work was supported by U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences, and performed using EMSL, a national scientific user facility sponsored by DOE’s Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory, which is operated by Battelle Memorial Institute for the DOE. The theoretical calculations were conducted on EMSL’s “Cascade” Supercomputer. This research also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.

Cao, Wenjin↗
DOE OSTI2023

Combining Force Fields and Neural Networks for an Accurate Representation of Chemically Diverse Molecular Interactions

A key goal of molecular modeling is the accurate reproduction of the true quantum mechanical potential energy of arbitrary molecular ensembles with a tractable classical approximation. The challenges are that analytical expressions found in general purpose force fields struggle to faithfully represent the intermolecular quantum potential energy surface at close distances and in strong interaction regimes; that the more accurate neural network approximations do not capture crucial physics concepts, e.g., nonadditive inductive contributions and application of electric fields; and that the ultra-accurate narrowly targeted models have difficulty generalizing to the entire chemical space. We therefore designed a hybrid wide-coverage intermolecular interaction model consisting of an analytically polarizable force field combined with a short-range neural network correction for the total intermolecular interaction energy. Here, we describe the methodology and apply the model to accurately determine the properties of water, the free energy of solvation of neutral and charged molecules, and the binding free energy of ligands to proteins. The correction is subtyped for distinct chemical species to match the underlying force field, to segment and reduce the amount of quantum training data, and to increase accuracy and computational speed. For the systems considered, the hybrid ab initio parametrized Hamiltonian reproduces the two-body dimer quantum mechanics (QM) energies to within 0.03 kcal/mol and the nonadditive many-molecule contributions to within 2%. Simulations of molecular systems using this interaction model run at speeds of several nanoseconds per day.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Ultrasensitive single-cell proteomics workflow identifies >1000 protein groups per mammalian cell

Here, we report on the combination of nanodroplet sample preparation, ultra-low-flow nanoLC, high-field asymmetric ion mobility spectrometry (FAIMS), and the latest-generation Orbitrap Eclipse Tribrid mass spectrometer for greatly improved single-cell proteome profiling. FAIMS effectively filtered out singly charged ions for more effective MS analysis of multiply charged peptides, resulting in an average of 1056 protein groups identified from single HeLa cells without MS1-level feature matching. This is 2.3 times more identifications than without FAIMS and a far greater level of proteome coverage for single mammalian cells than has been previously reported for a label-free study. Differential analysis of single microdissected motor neurons and interneurons from human spinal tissue indicated a similar level of proteome coverage, and the two subpopulations of cells were readily differentiated based on single-cell label-free quantification.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Cummins Electric Truck with Range-Extending Engine (ETREE) Project (Final Technical Report)

The Cummins Electric Truck with Range Extending Engine (ETREE) program designed, developed, and demonstrated a range extending electric vehicle that employs an electrified propulsion system installed in a class 6 commercial vehicle (Peterbilt 220). This project was relevant to industry and the greater public because at the time of the project there were two keys to widespread electrified commercial vehicle adoption yet to be realize: 1) For pure electrified vehicle adoption, battery improvements are needed: Cost must decrease, and energy density must increase. 2) Electric vehicles must overcome fleet operator risks such as: operations in cold climates, hilly terrain, or where majority of conventional trucks are replaced with electrified vehicles. In the near to medium term these adoption hurdles were address by the objectives of this project. A plug-in hybrid vehicle that could be operated in all electric mode for most of its workday optimizing the use of grid energy with the ability to supplement energy demand with the onboard range extending engine. This project’s architecture provided ability to match a conventional class 6 commercial vehicle range and performance characteristics prior to the ubiquitous adoption of battery electric vehicle charging infrastructure as well. Additionally, the vehicles produced as part of this project can be considered a prototype for a commercially viable heavily electrified commercial vehicle because most of the physical hardware used for the project is commercially available in the market today. The ETREE program met its main objectives and demonstrated 65% fuel consumption reduction as compared to a conventional class 6 vehicle while meeting performance and range expectations. This was achieved by drawing upon the strengths of the assembled team: Cummins, PACCAR, the Ohio State University, Argonne National Laboratory and the National Renewable Energy Laboratory.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2021

Thermal Charging Rate of Composite Wax-Expanded Graphite Phase Change Materials

Phase change materials (PCMs) are valuable for their ability to store heat nearly isothermally around their phase transition temperature. PCMs are at the core of latent heat thermal energy storage (LHTES) systems, which provide the ability to buffer high thermal loads or decouple the time when heating or cooling is needed from when it is produced. Thermal charging and discharging of LHTES systems often employ a constant temperature source, and the rate at which heat can be exchanged is dependent on the thermophysical properties of the PCM. For graphite composite PCMs, the high thermal conductivity of the graphite enables an increased heat transfer rate through the material, but its presence displaces PCM which reduces the effective volumetric latent heat of the composite relative to the pure PCM. This results in a tradeoff between thermal power and volumetric energy storage capacity. The thermal charging rate is the average thermal energy stored in the material for some elapsed time. In this study, composite PCMs of compressed expanded natural graphite (CENG) and n-Octadecane are studied. Samples with varying CENG mass fractions were synthesized and the thermal charging rate was measured under a constant temperature boundary condition. For evaluation of the expanded graphite-PCM composite, one boundary of the material was exposed to a 50°C constant temperature plate, above the 27.5°C melting temperature of the PCM. The melting front progression [mm-s-1] and the thermal charging rate [W-cm-2] of the PCM were determined, and the results were compared with analytical predictions for the 1-D semi-infinite phase change. For CENG addition up to 5.75% mass fraction, a 450% thermal conductivity increase was observed with a 5% decrease in volumetric energy density as compared to pure octadecane. The average thermal charging rate was increased by over 430% for the melt to penetrate a depth of 22 mm. The experimental results matched analytical predictions, indicating that higher CENG fractions can be evaluated using analytical approaches.

Hirschey, Jason↗
DOE OSTI2020

Stable CdTe Photoanodes with Energetics Matching Those of a Coating Intermediate Band

Here, a TiO 2 coating was grown on a CdTe absorber by atomic layer deposition for stabilization against its photocorrosion during photoelectrochemical water splitting. Under simulated sunlight (AM 1.5G, 100 mW cm –2 ), this multilayer CdS/CdTe/TiO 2 /Ni/NiO x photoanode produced a light-limited photocurrent density of 24.5 ± 0.5 mA cm –2 and a photovoltage of 780 ± 20 mV. This record energy-conversion performance was comparable to those of baseline CdS/CdTe solar cells and was achieved only after the development of proper CdTe surface treatments prior to coating the stabilization layer. The TiO 2 coating, with its in-gap charge-transport intermediate band, facilitates hole transport as light exits the CdTe/TiO 2 interface. With proper interfacial chemistry, the electrochemical potential energy of the coating intermediate band matched that of the CdTe valence band. Moreover, the stabilized CdS/CdTe/TiO 2 /Ni/NiO x photoanodes showed 100 h stability for water oxidation under light-on/light-off cycles. This study provides insightful guidance for designing stabilization contacts for efficient and stable light-driven water oxidation.

14 SOLAR ENERGY↗
DOE OSTI2021

Universal entropy and hawking radiation of near-extremal AdS4 black holes

We compute the Bekenstein-Hawking entropy of near-extremal asymptotically AdS 4 electrically charged rotating black holes using three different methods: (i) from the gravity solution, (ii) from the near-horizon Kerr/CFT correspondence and (iii) from the boundary conformal field theory. The results from these three different approaches match exactly, giving us a unique and universal expression for the entropy and the microstate counting of near-extremal AdS black holes via the AdS/CFT correspondence. In the second method, we extend the Kerr/CFT correspondence to the near-extremal case to compute the left and right central charges. We also use hidden conformal symmetry of the near-horizon geometry to compute the Frolov-Thorne temperatures. From the results of the near-extremal AdS 4 black hole entropy, we provide a microscopic foundation for Hawking radiation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Initial Results From the Newly Upgraded LTX- β

LTX-β, the upgraded Lithium Tokamak Experiment, recently began its first campaign with a goal to study the transport properties of gradient-free electron temperature profile equilibria with increased toroidal field and neutral beam injection. The temperature-gradient-free equilibria in LTX were enabled by the lithium plasma-facing surface. To make the lithium surface conditions more consistent for LTX-β, a new, faster lithium evaporator system has been developed. The toroidal magnetic field has been nearly doubled to ≥0.3 T. Auxiliary heating and fueling with a high flux (35 A, 20 kV) neutral beam has begun. The beam provides core fueling without cold edge neutrals, to test whether flat temperature profiles can be sustained, and makes possible core ion temperature measurements via charge exchange recombination spectroscopy. Neutral beam fueling has been demonstrated with increases in line-integrated density. The coupling of the beam matches well with NUBEAM predictions for shine through. Improved performance has been observed following lithium evaporative coatings and an increase in field strength.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Thermodynamic Origin of Reaction Non-Uniformity in Battery Porous Electrodes and Its Mitigation

The development of non-uniform reaction current distribution within porous electrodes is a ubiquitous phenomenon during battery charging/discharging and frequently controls the rate performance of battery cells. Reaction inhomogeneity in porous electrodes is usually attributed to the kinetic limitation of mass transport within the electrolyte and/or solid electrode phase. In this work, however, we reveal that it is also strongly influenced by the intrinsic thermodynamic behavior of electrode materials, specifically the dependence of the equilibrium potential on the state of charge: the electrode reaction becomes increasingly non-uniform when the slope of the equilibrium potential curve is reduced. We employ numerical simulations and equivalent circuit model to elucidate such a correlation and show that the degree of reaction inhomogeneity and the resultant discharge capacity can be predicted by a dimensionless reaction uniformity number. For electrode materials that have equilibrium potentials insensitive to the state of charge and exhibit significant reaction non-uniformity, we demonstrate several approaches to spatially homogenizing the reaction current inside porous electrodes, including matching the electronic and ionic resistances, introducing graded electronic conductivity and reducing the surface reaction kinetics.

25 ENERGY STORAGE↗
DOE OSTI2021

Description of longitudinal space charge effects in beams and plasma through dielectric permittivity

We develop a universal framework which allows quickly solve a wide class of problems for longitudinal space charge effects in beams and plasmas in cylindrical geometry. We introduce the longitudinal dielectric permittivity for the beam of charged particles, which describes its collective space charge response. The analysis yields an effective plasma frequency, which depends on the transverse geometry of the system. This dielectric permittivity mirrors the dielectric permittivity of plasma and matches the one dimensional (1D) expression once the transverse size of the beam is large. Several particle species can be included as additive terms describing susceptibility of each specie. The developed approach allows to study stability criteria for collective beam-beam and beam-plasma instabilities for arbitrary transverse distributions in particle densities.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Inkjet-printed SnO x as an effective electron transport layer for planar perovskite solar cells and the effect of Cu doping

Inkjet printing is a more sustainable and scalable fabrication method than spin coating for producing perovskite solar cells (PSCs). Although spin-coated SnO 2 has been intensively studied as an effective electron transport layer (ETL) for PSCs, inkjet-printed SnO 2 ETLs have not been widely reported. Here, we fabricated inkjet-printed, solution-processed SnO x ETLs for planar PSCs. A champion efficiency of 17.55% was achieved for the cell using a low-temperature processed SnO x ETL. The low-temperature SnO x exhibited an amorphous structure and outperformed high-temperature crystalline SnO 2 . The improved performance was attributed to enhanced charge extraction and transport and suppressed charge recombination at ETL/perovskite interfaces, which originated from enhanced electrical and optical properties of SnO x , improved perovskite film quality, and well-matched energy level alignment between the SnO x ETL and the perovskite layer. Furthermore, SnO x was doped with Cu. Cu doping increased surface oxygen defects and upshifted energy levels of SnO x , leading to reduced device performance. A tunable hysteresis was observed for PSCs with Cu-doped SnO x ETLs, decreasing at first and turning into inverted hysteresis afterwards with increasing Cu doping level. This tunable hysteresis was related to the interplay between charge/ion accumulation and recombination at ETL/perovskite interfaces in the case of electron extraction barriers.

14 SOLAR ENERGY↗
DOE OSTI2024

0D, 1D, 2D, and 3D simulations of an idealized coaxial impedance-matched Marx generator

We have conducted 0D, 1D, 2D, and 3D simulations of an idealized coaxial impedance-matched Marx generator (IMG) []. The 0D calculations were conducted with a four-element circuit model; the 1D, 2D, and 3D calculations were conducted with highly resolved, fully electromagnetic representations. The IMG consists of 30 stages distributed axially and connected electrically in series. Each stage is powered by two bricks separated by 180° and connected electrically in parallel. Each brick comprises two opposite-polarity capacitors in series with a single switch. The bricks drive an internal impedance-matched coaxial transmission line terminated by a resistive load. The simulations neglect effects due to the switch-triggering circuit, the capacitor-charging circuit, external conducting boundaries, and reactive components of the load. We find dimensionality does not significantly affect the electrical power delivered by the IMG to its load: peak load powers estimated by the 0D, 1D, 2D, and 3D simulations agree to within 1%. The 3D calculations demonstrate that electromagnetic power radiated by the bricks, and axial gaps between stages, reduces the peak load power by less than ∼ 1 % . Each simulation assumes the load impedance is 34% above that at which the load power is maximized. Operating an IMG with such an overmatched load offers several advantages while decreasing the peak load power by only 2%. The 0D, 1D, 2D, and 3D models outlined herein could be adapted to assess computationally competing IMG designs, and conduct a variety of numerical IMG experiments, an IMG is constructed. Published by the American Physical Society 2024

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

The role of moisture in MgCl 2 salt: A multiscale approach to TES performance

This study presents a comprehensive multiscale analysis to evaluate the influence of moisture on the thermal performance of thermal energy storage systems using magnesium chloride (MgCl 2 ) as the phase-changing material. The system uses graphite foam with 90% relative density to enhance thermal conductivity. The analysis includes thermal conductivity calculations and specific heat capacity for different hydrate phases of MgCl 2 : Anhydrous, Mono, Di, Tetra, and Hexa. These properties were evaluated for the first time using the phonon density of states from Density Functional Theory simulations. Results showed that thermal conductivity decreased, while specific heat capacity increased by a factor of two as the phase changed from anhydrous to hexahydrate. Meso-scale models were created to account for the anisotropy of graphite foam and property variations of the MgCl 2 hydrate phases. Asymptotic Expansion homogenization simulations determined the anisotropic thermal conductivity for all phases. This unique methodology improved simulation accuracy, which matched experimental data for anhydrous MgCl 2 . A parametric study examined various operating conditions and their effect on TES performance. It revealed that higher charging temperatures did not enhance exergy efficiency, but increased discharge mass flow rates improved it due to better heat transfer. Thermal performance evaluated by the exergy efficiency remained consistent across hydrate systems under the tested conditions. Furthermore, the study suggests that this uniformity is linked to missing key data, particularly latent heat and melting point for different hydrates. Overall, it highlights the importance of multiscale effects and accurate material properties in designing and optimizing TES systems.

Molten salt degradation↗
DOE OSTI2020

Anomalies, a mod 2 index, and dynamics of 2d adjoint QCD

We show that 2 2 d adjoint QCD, an SU(N) S U ( N ) gauge theory with one massless adjoint Majorana fermion, has a variety of mixed ’t Hooft anomalies. The anomalies are derived using a recent mod 2 2 index theorem and its generalization that incorporates ’t Hooft flux. Anomaly matching and dynamical considerations are used to determine the ground-state structure of the theory. The anomalies, which are present for most values of N N , are matched by spontaneous chiral symmetry breaking. We find that massless 2 2 d adjoint QCD confines for N >2 N > 2 , except for test charges of N N -ality N/2 N / 2 , which are deconfined. In other words, \mathbb Z_N ℤ N center symmetry is unbroken for odd N N and spontaneously broken to \mathbb Z_{N/2} ℤ N / 2 for even N N . All of these results are confirmed by explicit calculations on small \mathbb{R}\times S^1 ℝ × S 1 . We also show that this non-supersymmetric theory exhibits exact Bose-Fermi degeneracies for all states, including the vacua, when N N is even. Furthermore, for most values of N N , 2 2 d massive adjoint QCD describes a non-trivial symmetry-protected topological (SPT) phase of matter, including certain cases where the number of interacting Majorana fermions is a multiple of 8 8 . As a result, it fits into the classification of (1+1) ( 1 + 1 ) d SPT phases of interacting Majorana fermions in an interesting way.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Optimization of switch diagnostics on the MAIZE linear transformer driver

The MAIZE Linear Transformer Driver is made of 40 capacitor-switch-capacitor `bricks' connected in parallel. When these 40 bricks are charged to 100-kV and then discharged synchronously, the MAIZE facility generates a 1-MA current pulse with a 100-ns rise time into a matched load impedance. Discharging each of the capacitors in a brick is carried out by the breakdown of a spark-gap switch, a process which results in the emission of light. Monitoring this output light with a fiber optic coupled to a photomultiplier tube (PMT) and an oscilloscope channel provides information on switch performance and timing jitter– whether a switch red early, late, or in phase with the other switches. However, monitoring each switch with a dedicated detector- oscilloscope channel can be problematic for facilities where the number of switches to be monitored (e.g., 40 on MAIZE) greatly exceeds the number of detector-oscilloscope channels available. The technique of using fibers to monitor light emission from switches can be optimized by treating a PMT as a binary digit or bit and using a combinatorial encoding scheme, where each switch is monitored by a unique combination of fiber- PMT-oscilloscope channels simultaneously. By observing the unique combination of ber-PMT-oscilloscope channels that are turned on, the pre-firing or late-firing of a single switch on MAIZE can be identified by as few as six PMT-oscilloscope channels. The number of PMT-oscilloscope channels, N , required to monitor X switches can be calculated by 2 N = X + 1, where the number '2' is selected because the PMT-oscilloscope acts as a bit. Here, we demonstrate the use of this diagnostic technique on MAIZE. In conclusion, we also present an analysis of how this technique could be scaled to monitor the tens of thousands of switches proposed for various next generation pulsed power facilities.

47 OTHER INSTRUMENTATION↗