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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Improving Charge Transport and Environmental Stability of Carbohydrate-Bearing Semiconducting Polymers in Organic Field-Effect Transistors

Semiconducting polymers offer synthetic tunability, good mechanical properties, and biocompatibility, enabling the development of soft technologies previously inaccessible. Side-chain engineering is a versatile approach for optimizing these semiconducting materials, but minor modifications can significantly impact material properties and device performance. Carbohydrate side chains have been previously introduced to improve the solubility of semiconducting polymers in greener solvents. Despite this achievement, these materials exhibit suboptimal performance and stability in field-effect transistors. In this work, structure–property relationships are explored to enhance the device performance of carbohydrate-bearing semiconducting polymers. Toward this objective, a series of isoindigo-based polymers with carbohydrate side chains of varied carbon-spacer lengths is developed. Material and device characterizations reveal the effects of side chain composition on solid-state packing and device performance. With this new design, charge mobility is improved by up to three orders of magnitude compared to the previous studies. Processing–property relationships are also established by modulating annealing conditions and evaluating device stability upon air exposure. Notably, incidental oxygen-doping effects lead to increased charge mobility after 10 days of exposure to ambient air, correlated with decreased contact resistance. Bias stress stability is also evaluated. This work highlights the importance of understanding structure–property relationships toward the optimization of device performance

36 MATERIALS SCIENCE↗
DOE OSTI2025

Polyethylene Glycol Surface Modification and Polythiophene Side-Chain Chemistry: A Combined Strategy toward High-Capacity Lithium-Ion Battery Anodes

In the development of high-capacity lithium-ion batteries (LIBs), the combined optimization of active material interfaces and polymer binder chemistry plays a critical role in improving electrode performance and longevity. This work explores a dual design strategy incorporating polyethylene glycol (PEG) surface modification and carboxylated polythiophene side-chain tailoring to enhance the electrochemical behavior of magnetite (Fe 3 O 4 )-based anodes. PEG is employed to improve interfacial stability, while carboxylated polythiophene binders with varying alkyl side-chain lengths─poly[3-(potassium-4-butanoate)thiophene-2,5-diyl] (P3KBT), poly[3-(potassium-5-pentanoate)thiophene-2,5-diyl] (P3KPT), and poly[3-(potassium-6-hexanoate)thiophene-2,5-diyl] (P3KHT)─are used to modulate molecular interactions and ion transport. Among these three analogs, the PEG–Fe 3 O 4 –P3KHT electrode exhibits superior ion-transfer kinetics, the highest capacity retention, and the lowest charge-transfer resistance after extended cycling. Compared to their non-PEG analogs, PEG-coated electrodes demonstrate enhanced structural integrity and electrochemical behavior, emphasizing the synergistic effects of surface modification and side-chain chemistry. These findings highlight the importance of interfacial interactions and molecular design in achieving robust and high-performance composite anodes for next-generation LIBs.

Fe3O4↗
DOE OSTI2022

Pulsed Beam Heating Analysis of Curved Inconel Window with Pressurized Helium Gas Cooling

Los Alamos National Laboratory (LANL) is working with NorthStar medical Radioisotopes (NMR) on their efforts to produce Mo-99 through the irradiation of Mo-100 using Rodotron electron accelerators. Two Rhodotron accelerators are used to irradiate a double sided target. LANL collaborates with NMR to experimentally investigate beam effects on the target which consists of two Inconel 718 windows on either side of a stack of Mo-100 discs. LANL simulates the beam heating using an induction heater.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2023

Window Cooling Studies using Pulsed Beam Heating

Los Alamos National Laboratory (LANL) is working with NorthStar Medical Radioisotopes (NMR) on their efforts to produce Mo-99 through the irradiation of Mo-100 using electron accelerators. Two electron accelerators are used to irradiate a double sided target. LANL collaborates with NMR to experimentally investigate beam effects on the target which consists of two Inconel 718 windows on either side of a stack of Mo-100 disks. LANL simulates the beam heating using an induction heater.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Stable Solid Electrolyte Interphase Layer Formed by Electrochemical Pretreatment of Gel Polymer Coating on Li Metal Anode for Lithium–Oxygen Batteries

Lithium (Li)-oxygen (O2) batteries (LOBs) exhibit the highest theoretical specific energy density among candidates of the next-generation energy storage systems, but the instability of Li metal anode (LMA), air electrode, and electrolyte largely limit the practical energy density of these batteries. Herein, we report an effective method to protect LMA against side reactions between LMA and crossover contaminants such as highly reactive oxygen moieties. A solid electrolyte interphase (SEI) layer rich in inorganic components was formed on a LMA coated with polyethylene oxide thin-film through an in-situ electrochemical pre-charging step under oxygen atmosphere. This uniformly distributed stiff SEI layer interacted with flexible polymer matrix and formed a submicron-sized gel-like polymer layer. This polymer supported SEI layer leads to much longer cycle life (130 vs. 65 cycles) as compared to those of pristine cell under the same testing conditions (1.0 mAh cm-2 at 0.2 mA cm-2 in the voltage range of 2 to 5 V without any catalysts). It is also very effective during low voltage (2 to 4.5 V) cycling with a redox mediator (0.1 and 0.15M (2,2,6,6-tetramethylpiperidin-1-yl) oxidanyl). Therefore, this approach can be used to stabilize LMA/electrolytes interphase and improve the cycle life of rechargeable LOBs.

lithium-oxygen batteries, lithium metal anodes, ar↗
DOE OSTI2022

Electrically regenerated ion-exchange technology: Leveraging faradaic reactions and assessing the effect of co-ion sorption

Capacitive deionization (CDI) technologies have the potential to become cost-competitive alternatives to reverse osmosis for the treatment of brackish waters. In this study, we describe our findings on the effect of co-ion sorption and faradaic side reactions on our ion exchange resin functionalized desalination electrodes which passively capture salt and reject it upon charging. This system, which we previously reported on and refer to as electrically regenerated ion exchange (ERI), avoids the use of expensive ion exchange membranes in an effort to save costs. Surprisingly, we find that, compared to a reference CDI system, ERI electrodes capture salt most effectively at low applied voltages (0.5 mg/cm 3 at 0.8 V). Both CDI and ERI systems also seem to suffer from co-ion sorption effects which negatively impact salt adsorption. However, Faradaic side reactions at higher voltages (1 V and 1.2 V) which we track via pH measurements, serve as a detriment to CDI but seem to facilitate the functionality of ERI.

42 ENGINEERING↗
DOE OSTI2024

Structure, dynamics, and redox reactivity of an all-purpose flavodoxin

The flavodoxin of Rhodopseudomonas palustris CGA009 (Rp9Fld) supplies highly reducing equivalents to crucial en- zymes such as hydrogenase, especially when the organism is iron-restricted. By acquiring those electrons from photodriven electron flow via the bifurcating electron transfer flavoprotein, Rp9Fld provides solar power to vital metabolic processes. To understand Rp9Fld’s ability to work with diverse partners, we solved its crystal structure. We observed the canonical fla- vodoxin (Fld) fold and features common to other long-chain Flds but not all the surface loops thought to recognize part- ner proteins. Moreover, some of the loops display alternative structures and dynamics. To advance studies of protein– protein associations and conformational consequences, we assigned the 19F NMR signals of all five tyrosines (Tyrs). Our electrochemical measurements show that incorporation of 3- 19 F-Tyr in place of Tyr has only a modest effect on Rp9Fld’s redox properties even though Tyrs flank the flavin on both sides. Meanwhile, the 19 F probes demonstrate the expected paramagnetic effect, with signals from nearby Tyrs becoming broadened beyond detection when the flavin semiquinone is formed. However, the temperature dependencies of chemical shifts and linewidths reveal dynamics affecting loops close to the flavin and regions that bind to partners in a variety of systems. These coincide with patterns of amino acid type conservation but not retention of specific residues, arguing against detailed specificity with respect to partners. We pro- pose that the loops surrounding the flavin adopt altered con- formations upon binding to partners and may even participate actively in electron transfer.

19F NMR↗
DOE OSTI2025

An epitaxial surface heterostructure anchoring approach for high-performance Ni-rich layered cathodes

Nickel-rich (Ni≥90%) layered oxides materials have emerged as a promising candidate for next-generation high-energy-density lithium-ion batteries (LIBs). However, their widespread application is hindered by structural fatigue and lattice oxygen loss. In this work, an epitaxial surface rock-salt nanolayer is successfully developed on the LiNi 0.9 Co 0.1 O 2 sub-surface via heteroatom anchoring utilizing high-valence element molybdenum modification. This in-situ formed conformal buffer phase with a thickness of 1.2nm effectively suppresses the continuous interphase side-reactions, and thus maintains the excellent structure integrity at high voltage. Furthermore, theoretical calculations indicate that the lattice oxygen reversibility in the anion framework of the optimized sample is obviously enhanced due to the higher content of O 2p states near the Fermi level than that of the pristine one. Meanwhile, the stronger Mo–O bond further reduces cell volume alteration, which improves the bulk structure stability of modified materials. Besides, the detailed charge compensation mechanism suggests that the average oxidation state of Ni is reduced, which induces more active Li + participating in the redox reactions, boosting the cell energy density. As a result, the uniquely designed cathode materials exhibit an extraordinary discharge capacity of 245.4 mAh g −1 at 0.1 C, remarkable rate performance of 169.3 mAh g −1 at 10 C at 4.5V, and a high capacity retention of 70.5% after 1000 cycles in full cells at a high cut-off voltage of 4.4V. Further, this strategy provides an valuable insight into constructing distinctive heterostructure on high-performance Ni-rich layered cathodes for LIBs.

25 ENERGY STORAGE↗
DOE OSTI2026

Origins of Enhanced Ion Transport in Nanostructured Anion-Conducting Polyelectrolytes

Ion-conducting polymer chemistry and microstructure profoundly impact membrane water uptake and ionic conductivity. Water uptake strongly impacts ionic conductivity; yet excess water uptake compromises ion-exchange membrane mechanical properties. Although nanophase separation has been proposed to overcome this trade-off, it is unclear how polymer backbone architecture governs ionic nanostructure and its subsequent impact on water uptake and conductivity. Here, we integrate experiments and molecular dynamics simulations to elucidate the role of backbone chemistry in governing ionic nanostructure, hydration behavior, and ion transport in anion-conducting polyelectrolytes (ACPs). We systematically investigate hydrocarbon polynorbornene (PNB)-based ACPs with three distinct backbone architectures: vinyl-addition polymerization (VAP), ring-opening metathesis polymerization (ROMP), and hydrogenated ROMP. While maintaining comparable ion exchange capacities (IECs) and identical side-chain chemistry, we isolate the effects of backbone structure. We show that nanophase-separated ionic nanostructures originate in the dry state and evolve upon hydration through heterogeneous water uptake, with water preferentially partitioning into ion-rich domains. This nanophase separation arises from a delicate interplay between ionic segregation propensity and the entropic barrier imposed by backbone stiffness. Specifically, flexible backbones intensify attractive ion–ion interactions by reducing the entropic penalty for backbone deformation, promoting nanophase separation, while rigid backbones suppress ionic nanostructure formation. Nanophase-separated ion domains locally concentrate water upon hydration, which in turn enables the connectivity required for fast transport at lower water concentration values. Furthermore, these findings demonstrate that backbone chemistry can be tuned as a design lever to promote nanophase separation and enhance ion transport without excessive water uptake.

Anions↗
DOE OSTI2020

The sponge effect and carbon emission mitigation potentials of the global cement cycle

Cement plays a dual role in the global carbon cycle like a sponge: its massive production contributes significantly to present-day global anthropogenic CO 2 emissions, yet its hydrated products gradually reabsorb substantial amounts of atmospheric CO 2 (carbonation) in the future. The role of this sponge effect along the cement cycle (including production, use, and demolition) in carbon emissions mitigation, however, remains hitherto unexplored. Here, we quantify the effects of demand- and supply-side mitigation measures considering this material-energy-emissions-uptake nexus, finding that climate goals would be imperiled if the growth of cement stocks continues. Future reabsorption of CO 2 will be significant (~30% of cumulative CO 2 emissions from 2015 to 2100), but climate goal compliant net CO 2 emissions reduction along the global cement cycle will require both radical technology advancements (e.g., carbon capture and storage) and widespread deployment of material efficiency measures, which go beyond those envisaged in current technology roadmaps.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Modulating physicochemical interfaces enables li-rich oxides based ceramic solid-state li batteries under ambient conditions

Li-rich layered oxides exhibit promising potential applications in high-energy-density solid-state lithium metal batteries. Nevertheless, the strong oxidative oxygen species generate at high voltage, which poses great challenges to positive electrode-side interface stability. Herein, a robust in-situ polymerization gel polymer electrolyte with bifunctional additives is designed for interface modification. These additives, include lithium difluoro(oxalate) borate and LiPO 2 F 2 , regulate the Li + chemical environment in gel polymer electrolyte to enhance crosslink density without residual oligomer, which reduce gas generation and suppress contact loss, thus avoiding interfacial impedance divergence. Concurrently, the designed gel polymer electrolyte enables a wide electrochemical stability window (up to 4.7 V) and a high Li + transference number (0.82). Additionally, the additives induced F- and B-rich inorganic cathode-electrolyte interphase inhibits side reactions and oxygen/transition metal loss effectively, stabilizing the chemical interface. The as-constructed Li-rich layered oxides-based ceramic solid-state lithium metal batteries with gel polymer electrolyte interface modification exert a high discharge capacity of 276.5 mAh g -1 at 30 °C without external pressure, delivering a retention of 81.7% after 100 cycles at 25 mA g -1 during 2.0-4.7 V. This work provides a guideline for developing high-voltage solid-state lithium metal batteries via interfacial design.

Hu, Xinchao [Xiamen University (China)]↗
DOE OSTI2023

Defining a compact dry cooler design to reduce LCOE contribution in a CSP facility

Concentrating solar power (CSP), when coupled with a supercritical carbon dioxide (sCO 2 ) power cycle and sensible heat storage, presents a renewable and clean alternative for utility-scale power generation. However, in order to be competitive in the current and future markets, CSP facilities must limit their levelized cost of electricity (LCOE) by minimizing capital costs and reducing operating costs over the lifetime of the plant. Targeting this goal, this study investigates the LCOE impact of the power cycle pre-cooler. This study considers a compact dry cooler with micro-channel technology on the CO 2 side and formed fin geometry on the air side, using directly-coupled centrifugal fans and a transition duct to improve air distribution across the fins as well as protect the fins from contaminants which may cause blockage, soiling, fouling, and damage. In an effort to better understand the dry cooler impact on LCOE, a sensitivity study was conducted using various combinations of end-to-end approach temperatures, air-side pressure drop values, CO 2 -side pressure drop values, fan types, cooler turndown control schemes, cooler module sizes, and design-point ambient temperatures. Furthemore, off-design cycle performance data was calculated for each dry cooler design using NPSS simulation software; cycle performance data were then input to System Advisor Model (SAM) along with the associated capital costs for LCOE prediction of a 100 MW system over a 30 year plant lifetime. Results of this study show the LCOE is most sensitive to air-side performance, followed by heat transfer effectiveness and capital cost. It was found that a power cycle with a mid- to high-performance dry cooler will produce the most competitive power-production costs. Designing at the extreme ends for approach temperature (or effectiveness), design-point ambient temperature, and compactness (footprint) produce higher LCOE values; mid-range values for these parameters balance performance, operating costs, and associated capital cost to optimize LCOE.

14 SOLAR ENERGY↗
DOE OSTI2024

Exploring the origin of the distance bimodality of stars in the periphery of the Small Magellanic Cloud with APOGEE and Gaia

ABSTRACT The Magellanic Cloud system represents a unique laboratory for study of both interacting dwarf galaxies and the ongoing process of the formation of the Milky Way and its halo. We focus on one aspect of this complex, three-body interaction – the dynamical perturbation of the Small Magellanic Cloud (SMC) by the Large Magellanic Cloud (LMC), and specifically potential tidal effects on the SMC’s eastern side. Using Gaia astrometry and the precise radial velocities (RVs) and multielement chemical abundances from Apache Point Observatory Galactic Evolution Experiment (APOGEE-2) Data Release 17, we explore the well-known distance bimodality on the eastern side of the SMC. Through estimated stellar distances, proper motions, and RVs, we characterize the kinematics of the two populations in the bimodality and compare their properties with those of SMC populations elsewhere. Moreover, while all regions explored by APOGEE seem to show a single chemical enrichment history, the metallicity distribution function (MDF), of the ‘far’ stars on the eastern periphery of the SMC is found to resemble that for the more metal-poor fields of the western periphery, whereas the MDF for the ‘near’ stars on the eastern periphery resembles that for stars in the SMC Centre. The closer eastern periphery stars also show RVs (corrected for SMC rotation and bulk motion) that are, on average, approaching us relative to all other SMC populations sampled. We interpret these trends as evidence that the near stars on the eastern side of the SMC represent material pulled out of the central SMC as part of its tidal interaction with the LMC.

Almeida, Andres (ORCID:0009000007332479)↗
DOE OSTI2021

Multiphonon diffuse scattering in solids from first principles: Application to layered crystals and two-dimensional materials

Time-resolved diffuse scattering experiments have gained increasing attention due to their potential to reveal nonequilibrium dynamics of crystal lattice vibrations with full momentum resolution. Although progress has been made in interpreting experimental data on the basis of one-phonon scattering, understanding the role of individual phonons can be sometimes hindered by multiphonon excitations. In Ref. [M. Zacharias, H. Seiler, F. Caruso, D. Zahn, F. Giustino, P. C. Kelires, and R. Ernstorfer, Phys. Rev. Lett. 127, 207401 (2021)], we have introduced a rigorous approach for the calculation of the all-phonon inelastic scattering intensity of solids from first-principles. In the present work, we describe our implementation in detail and show that multiphonon interactions are captured efficiently by exploiting translational and time-reversal symmetries of the crystal. We demonstrate its predictive power by calculating the scattering patterns of monolayer molybdenum disulfide (MoS 2 ), bulk MoS 2 , and black phosphorus (bP), and we obtain excellent agreement with our measurements of thermal electron diffuse scattering. Remarkably, our results show that multiphonon excitations dominate in bP across multiple Brillouin zones, while in MoS 2 they play a less pronounced role. We expand our analysis for each system and examine the effect of individual atomic and interatomic vibrational motion on the diffuse scattering signals. We further demonstrate the high-throughput capability of our approach by reporting all-phonon scattering maps of two-dimensional MoSe 2 , WSe 2 , WS 2 , graphene, and CdI 2 , rationalizing in each case the effect of multiphonon processes. As a side point, we show that the special displacement method reproduces the thermally distorted configuration that generates precisely the all-phonon diffuse pattern. In conclusion, the present methodology opens the way for systematic calculations of the scattering intensity in crystals and the accurate interpretation of static and time-resolved inelastic scattering experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Crossing Symmetric Dispersion Relations for Mellin Amplitudes

We consider manifestly crossing symmetric dispersion relations for Mellin amplitudes of scalar four point correlators in conformal field theories. This allows us to set up the nonperturbative Polyakov bootstrap for the conformal field theories in Mellin space on a firm foundation, thereby fixing the contact term ambiguities in the crossing symmetric blocks. Our new approach employs certain “locality” constraints replacing the requirement of crossing symmetry in the usual fixed-t dispersion relation. Using these constraints, we show that the sum rules based on the two channel dispersion relations and the present dispersion relations are identical. Our framework allows us to connect with the conceptually rich picture of the Polyakov blocks being identified with Witten diagrams in anti-de Sitter space. We also give two sided bounds for Wilson coefficients for effective field theories in anti-de Sitter space.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

A Scalable and Distributed Algorithm for Managing Residential Demand Response Programs using Alternating Direction Method of Multipliers (ADMM)

For effective engagement of residential demand-side resources and to ensure efficient operation of distribution networks, we must overcome the challenges of controlling and coordinating residential components and devices at scale. To overcome this challenge, we present a distributed and scalable algorithm with a three-level hierarchical information exchange architecture for managing the residential demand response programs. First, a centralized optimization model is formulated to maximize community social welfare. Then, this centralized model is solved in a distributed manner with alternating direction method of multipliers (ADMM) by decomposing the original problem to utility-level and house-level problems. The information exchange between the different layers is limited to the primary residual (i.e., supply-demand mismatch), Lagrangian multipliers, and the total load of each house to protect each customer’s privacy. Simulation studies are performed on the IEEE 33 bus test system with 605 residential customers. The results demonstrate that the proposed approach can save customers’ electricity bills and reduce the peak load at the utility level without much affecting customers’ comfort and privacy. Finally, a quantitative comparison of the distributed and centralized algorithms shows the scalability advantage of the proposed ADMM-based approach, and it gives benchmarking results with achievable value for future research works.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2021

Sensitivity Analysis of Occupant Preferences on Energy Usage in Residential Buildings: Preprint

Residential buildings, accounting for 37% of the total electricity consumption in the United States, are suitable for demand-side management (DSM) programs to support effective and economical operation of the power system. A home energy management system (HEMS) enables residential buildings to participate in such programs. It is important to account for occupant preferences in HEMS to ensure occupant satisfaction while participating in DSM programs. For example, people who prefer a higher thermal comfort level are likely to consume more energy. In this study, we used foresee™, a HEMS developed by the National Renewable Energy Lab (NREL), to perform a sensitivity analysis of occupant preferences with the following objectives: minimize utility cost, minimize carbon footprint, and maximize thermal comfort. To incorporate the preferences into the HEMS, the SMARTER method was used to derive a set of weighting factors for each objective. We performed week-long building energy simulations using a model of a home in Fort Collins, Colorado, where there is mandatory time-of-use electricity rate structure. The foreseeTM HEMS was used to control the home with six different sets of occupant preferences. The study shows that occupant preferences can have a significant impact and is important to consider when modeling residential buildings. Results show that the HEMS could achieve energy reduction ranging from 3% to 21%, cost savings ranging from 5% to 24%, and carbon emission reduction ranging from 3% to 21%, while maintaining a low thermal discomfort level ranging from 0.78 K-hour to 6.47 K-hour in a one-week period during winter. These outcomes quantify the impact of varying occupant preferences and will be useful for controlling the electrical grid and developing HEMS solutions.

carbon footprint↗