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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Effect of self-generated magnetic fields on x-ray emission in Kr-filled targets at the National Ignition Facility

We examine the effects of self-generated magnetic fields in a Kr gas pipe x-ray source platform. X-ray emission from Kr plasma is dependent on the plasma conditions, as the ionization state is largely a function of temperature. Magnetic fields are known to limit heat conduction, which increases temperature. We show that the emission in simulations of the gas pipe x-ray source is dependent on how self-generated magnetic fields are modeled. The inclusion of self-generated magnetic fields in simulations more accurately captures the emission of lower energy x-ray emission (L-shell), bringing results closer to experiments. The modeled x-ray emission and self-generated magnetic fields are shown to be particularly sensitive to the inclusion of the Nernst effect in simulations. Severely limiting the Nernst effect leads to a hotter Kr plasma, which can account for the discrepancy seen in earlier studies. By modifying the Nernst effect multiplier, we can achieve better experimental agreement in x-ray emission from gas pipes; the value of the multiplier that leads to the best agreement is dependent on the laser power of the drive. Currently, the suppression factor of the Nernst effect needed for high power drives (PL>200 TW) is more restrictive than what is currently put forward by non-local models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Understanding Hydrogenation Chemistry at MgB 2 Reactive Edges from Ab Initio Molecular Dynamics

Solid-state hydrogen storage materials often operate via transient, multistep chemical reactions at complex interfaces that are difficult to capture. Here, we use direct ab initio molecular dynamics simulations at accelerated temperatures and hydrogen pressures to probe the hydrogenation chemistry of the candidate material MgB 2 without a priori assumption of reaction pathways. Focusing on highly reactive ($10\overline{1}0$) edge planes where initial hydrogen attack is likely to occur, we track mechanistic steps toward the formation of hydrogen-saturated BH 4 – units and key chemical intermediates, involving H 2 dissociation, generation of functionalities and molecular complexes containing BH 2 and BH 3 motifs, and B–B bond breaking. Further, the genesis of higher-order boron clustering is also observed. Different charge states and chemical environments at the B-rich and Mg-rich edge planes are found to produce different chemical pathways and preferred speciation, with implications for overall hydrogenation kinetics. The reaction processes rely on B–H bond polarization and fluctuations between ionic and covalent character, which are critically enabled by the presence of Mg 2+ cations in the nearby interphase region. Our results provide guidance for devising kinetic improvement strategies for MgB 2 -based hydrogen storage materials, while also providing a template for exploring chemical pathways in other solid-state energy storage reactions.

08 HYDROGEN↗
DOE OSTI2020

Ba ( Ti 1 - x , Zr x ) O 3 relaxors: Dynamic ferroelectrics in the gigahertz frequency range

Relaxor ferroelectrics are of great scientific and technological significance as they exhibit large and unusual responses to external stimuli. Their hallmark features are broadness and frequency dispersion of the peak in the temperature dependence of the dielectric constant. Both are believed to originate from the dynamics of polar nanoregions. Here, we apply first-principles-based molecular dynamics to resolve the gigahertz electric response of dynamically poled Ba (Ti 1 - x , Zr x ) O 3 ferroelectric relaxors that remained overlooked so far. We find that (i) the hallmark relaxor features continue to persist even in the dynamically poled structures, but do not necessarily originate from the polar nanoregions dynamics; (ii) dynamically poled samples exhibit polarization aging which leads to the frequency dependence of both remnant polarization and the Curie temperature; (iii) “dynamical” nature of the latter naturally explains the frequency dependence of the dielectric susceptibility maximum in dynamically poled Ba (Ti 1 - x , Zr x) O 3 ; and (iv) incorporation of the polarization aging into dielectric susceptibility expression explains its enhancing contribution in an intuitive way.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Laboratory and field studies of ice-nucleating particles from open-lot livestock facilities in Texas

Abstract. In this work, an abundance of ice-nucleating particles (INPs) from livestock facilities was studied through laboratory measurements from cloud-simulation chamber experiments and field investigation in the Texas Panhandle. Surface materials from two livestock facilities, one in the Texas Panhandle and another from McGregor, Texas, were selected as dust proxies for laboratory analyses. These two samples possessed different chemical and biological properties. A combination of aerosol interaction and dynamics in the atmosphere (AIDA) measurements and offline ice spectrometry was used to assess the immersion freezing mode ice nucleation ability and efficiency of these proxy samples at temperatures above −29 ∘C. A dynamic filter processing chamber was also used to complement the freezing efficiencies of submicron and supermicron particles collected from the AIDA chamber. For the field survey, periodic ambient particle sampling took place at four commercial livestock facilities from July 2017 to July 2019. INP concentrations of collected particles were measured using an offline freezing test system, and the data were acquired for temperatures between −5 and −25 ∘C. Our AIDA laboratory results showed that the freezing spectra of two livestock dust proxies exhibited higher freezing efficiency than previously studied soil dust samples at temperatures below −25 ∘C. Despite their differences in composition, the freezing efficiencies of both proxy livestock dust samples were comparable to each other. Our dynamic filter processing chamber results showed on average approximately 50 % supermicron size dominance in the INPs of both dust proxies. Thus, our laboratory findings suggest the importance of particle size in immersion freezing for these samples and that the size might be a more important factor for immersion freezing of livestock dust than the composition. From a 3-year field survey, we measured a high concentration of ambient INPs of 1171.6 ± 691.6 L−1 (average ± standard error) at −25 ∘C for aerosol particles collected at the downwind edges of livestock facilities. An obvious seasonal variation in INP concentration, peaking in summer, was observed, with the maximum at the same temperature exceeding 10 000 L−1 on 23 July 2018. The observed high INP concentrations suggest that a livestock facility is a substantial source of INPs. The INP concentration values from our field survey showed a strong correlation with measured particulate matter mass concentration, which supports the importance of size in ice nucleation of particles from livestock facilities.

58 GEOSCIENCES↗
DOE OSTI2022

Phonon‐Dominated Energy Transport in Purely Metallic Heterostructures

Abstract Ultrafast X‐ray diffraction is used to quantify the transport of energy in laser‐excited nanoscale gold–nickel (Au–Ni) bilayers. Electron transport and efficient electron–phonon coupling in Ni convert the laser‐deposited energy in the conduction electrons within a few picoseconds into a strong non‐equilibrium between hot Ni and cold Au phonons at the bilayer interface. Modeling of the subsequent equilibration dynamics within various two‐temperature models confirms that for ultrathin Au films, the thermal transport is dominated by phonons instead of conduction electrons because of the weak electron–phonon coupling in Au.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Robust Chemiresistive Behavior in Conductive Polymer/MOF Composites

Metal-organic frameworks (MOFs) are promising materials for gas sensing but are often limited to single-use detection. A hybridization strategy is demonstrated synergistically deploying conductive MOFs (cMOFs) and conductive polymers (cPs) as two complementary mixed ionic-electronic conductors in high-performing stand-alone chemiresistors. This work presents significant improvement in i) sensor recovery kinetics, ii) cycling stability, and iii) dynamic range at room temperature. The effect of hybridization across well-studied cMOFs is demonstrated based on 2,3,6,7,10,11-hexahydroxytriphenylene (HHTP) and 2,3,6,7,10,11-hexaiminotriphenylene (HITP) ligands with varied metal nodes (Co, Cu, Ni). A comprehensive mechanistic study is conducted to relate energy band alignments at the heterojunctions between the MOFs and the polymer with sensing thermodynamics and binding kinetics. The findings reveal that hole enrichment of the cMOF component upon hybridization leads to selective enhancement in desorption kinetics, enabling significantly improved sensor recovery at room temperature, and thus long-term response retention. This mechanism is further supported by density functional theory calculations on sorbate–analyte interactions. It is also found that alloying cPs and cMOFs enables facile thin film co-processing and device integration, potentially unlocking the use of these hybrid conductors in diverse electronic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Dry and Wet CO 2 Capture from Milk‐Derived Microporous Carbons with Tuned Hydrophobicity

Abstract Pore size distribution and surface chemistry of bio‐derived (milk) microporous dominated carbon “MDC” is synergistically tuned, allowing for promising carbon capture in a dry CO 2 atmosphere and in mixed H 2 O–CO 2 . The capture capacity is attributed to the synergy of a large total surface area with an ultramicroporous and microporous texture (e.g., S tot 1889 m 2 g −1 , S mic 1755 m 2 g −1 , S ultra 1393 m 2 g −1 ), and a high content of nitrogen and oxygen heteroatom moieties (e.g., 5 at% N, 10.5 at% O). Tailored two‐step low‐temperature pyrolysis‐chemical activation is employed to take advantage of the intrinsic properties of the precursor, allowing for this unusual textural properties‐heteroatoms combination. For example, tested at 1 bar and 295 or 273 K, MDCs adsorb up to 22.0 and 29.4 wt% CO 2 , respectively. MDCs are also tailored to be hydrophobic, with CO 2 /H 2 O adsorption selectivity even after prolonged cycling. Maximum working capacities of 10.8 wt% for pure CO 2 and 3.5 wt% for a flue gas simulant (15% CO 2 , 85% N 2 ) are measured using temperature swing adsorption with dynamic purge gases, while being minimally affected by humid conditions. This work is directly aligned with the United Nation’s Sustainable Development Goal 13, take urgent action to combat climate change and its impacts.

Pokrzywinski, Jesse↗
DOE OSTI2025

Agile Allocation in the Tundra: A Single Growing Season of Warming Increases Nutrient Availability While Decreasing Fine-Root Length

The majority of plant biomass is located belowground in Arctic ecosystems and plant roots are responsible for the uptake of the nutrients that constrain plant growth in these infertile ecosystems. Despite performing a crucial role connecting primary producers to the soil, roots are relatively understudied in the Arctic and their functional response to a rapidly warming and increasingly variable climate is unknown. Here, we assessed whether one growing season with elevated temperatures would have an impact on nutrient uptake and allocation by applying a warming technique that increased daily air temperatures by 3.2 °C. Destructive sampling was performed at the peak of the growing season to quantify biomass pools of carbon (C) and nitrogen (N), root traits, and uptake of a 15 N tracer ( 15 NH 4 + ) for the dominant plant species, Arctagrostis latifolia. We found that soil nutrient availability increased with short-term warming, but A. latifolia NH 4 + uptake remained unchanged. Fine-root length density and root biomass within the soil profile, however, were both reduced by warming. N allocation patterns across plant tissues were also altered by warming. NH 4 + uptake was best fit with a logistic model that captured the spatial relationship between roots and soil (NH 4 + uptake expressed per length fine root and NH 4 + availability expressed per unit soil volume) rather than a traditional Michaelis–Menten model. Our results indicate that short-term experimental warming can shift plant–soil interactions, suggesting that the tundra’s belowground response to elevated temperatures may be more dynamic than previously recognized.

15N tracer↗
DOE OSTI2022

Quantifying Equiaxed vs Epitaxial Solidification in Laser Melting of CMSX-4 Single Crystal Superalloy

The competition between epitaxial vs. equiaxed solidification has been investigated in CMSX-4 single crystal superalloy during laser melting as practiced in additive manufacturing. Single-track laser scans were performed on a powder-free surface of directionally solidified CMSX-4 alloy with several combinations of laser power and scanning velocity. Electron backscattered diffraction (EBSD) mapping facilitated identification of new orientations, i.e., “stray grains” that nucleated within the fusion zone along with their area fraction and spatial distribution. Using high-fidelity computational fluid dynamics simulations, both the temperature and fluid velocity fields within the melt pool were estimated. This information was combined with a nucleation model to determine locations where nucleation has the highest probability to occur in melt pools. In conformance with general experience in metals additive manufacturing, the as-solidified microstructure of the laser-melted tracks is dominated by epitaxial grain growth; nevertheless, stray grains were evident in elongated melt pools. It was found that, though a higher laser scanning velocity and lower power are generally helpful in the reduction of stray grains, the combination of a stable keyhole and minimal fluid velocity further mitigates stray grains in laser single tracks.

36 MATERIALS SCIENCE↗
DOE OSTI2023

High-temperature chromium diffusion in austenitic stainless steel: Ab initio molecular dynamics simulations

Chromium self-diffusion through stainless steel (SS) matrix and along grain boundaries is an important mechanism controlling SS structural materials corrosion. For this work, Cr diffusion in austenitic SS was simulated using canonical ab initio molecular dynamics with realistic models of type-316 SS bulk, with and without Cr vacancies, and a low-energy Σ3 twin boundary typically observed at active corrosion sites. Cr self-diffusion coefficients at 750 and 850 °C calculated using Einstein’s diffusion equation are 4.2 × 10 –6 and 8.1 × 10 –6 Å 2 ps –1 in pristine bulk, 3.8 × 10 –3 and 5.5 × 10 –3 Å 2 ps –1 in bulk including Cr vacancies, and 9.5 × 10 –2 and 1.0 × 10 –1 Å 2 ps –1 at a Σ3[1 1 1]60° twin boundary.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Loss circulation prevention in geothermal drilling by shape memory polymer

Geothermal formations are naturally fractured with large fracture openings and networks. This can often lead to frequent drilling fluid loss events which is a major contributor to the cost and non-productive time in geothermal drilling. Development of smarter technologies and methods to tackle problem lost circulation is vital for geothermal drilling cost reduction required for geothermal energy to be recognized as a competitive alternative energy source. Mitigation of this problem and other drilling problems such as stuck pipe can minimize overall project cost. In this report, a thermoset shape memory polymer that can be activated by formation natural heat was assessed to seal near wellbore fractures in geothermal wells. The performance of the shape memory polymer (SMP) was evaluated using artificial fractures created in aluminum discs and cylindrical granite cores. Rheology and particle size distribution were considered. A novel testing setup was built for this work, which allows testing of sealing efficiency under dynamic conditions at high temperature. Analysis showed that the SMP has efficiently succeeded in forming a strong plug inside the fractures and stopped fluid loss at high sealing pressure. This smart loss circulation material can expand within the fractures to reduces non-drilling time and strengthen the wellbore in high-temperature drilling operations.

58 GEOSCIENCES↗
DOE OSTI2023

An ab initio molecular dynamics study of varied compositions of the $\text{LiF-NaF-KF}$ molten salt

With increasing interest in molten salt reactors, there becomes a demand for investigations into thermophysical properties of salt systems. The LiF-NaF-KF (FLiNaK) salt system is a primary candidate for use in these reactors. However, the thermophysical properties of compositions outside the eutectic composition are still largely unknown. In this article, properties of ten unique compositions, including four ternary compositions, are investigated using ab initio molecular dynamics simulations across five temperatures between 900 K and 1300 K. The properties of interest are the density, thermal expansion, bulk modulus, compressibility, heat capacity, and enthalpy of mixing. In general, the results were found to be in good agreement with other literature and experimental results. The density and heat capacity had a tendency to be slightly underpredicted. No conclusions could be drawn about the bulk modulus and compressibility in terms of compositional dependence. The thermal expansion had a negative trend with respect to the LiF concentration and no trends were observed for the NaF or KF concentration. The enthalpy of mixing shows minima for the ternary compositions, with the near-equiatomic composition exhibiting the lowest values. Here this work shows the potential for compositional tailoring in the FLiNaK system to optimize thermophysical properties.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Effect of aging on failure mechanism of Alloy 709 at various temperatures

Alloy 709 is a novel austenitic stainless steel with high temperature creep strength, weldability, and corrosion resistance. These properties make the material suitable for applications in the structure of next-generation nuclear power plants. Enduring high temperatures for an extended period of time in the harsh environments of a nuclear power plant results in thermal aging of the material. Therefore, it is imperative to study the effect of thermal aging on the microstructure and mechanical properties of Alloy 709 before its application in the next generation power plants. In this study, hot-processed (forged + rolled), annealed and quenched ingots of Alloy 709 are aged at 650 °C for 2000 h in air and then tested at various temperatures up to 850 °C in an in-situ heating-loading Scanning Electron Microscope (SEM) equipped with Energy Dispersive Spectroscopy (EDS) and Electron Backscatter Diffraction (EBSD). The effect of testing temperature and aging on microstructural evolutions during tensile testing of as-received and aged samples are studied. Furthermore, both as-received and aged samples displayed serrations and drop in ductility at elevated temperatures, due to the effect of dynamic strain aging (DSA). The occurrence of DSA activity was found within temperatures range of 500 °C–750 °C in as-received and 550 °C - 650 °C in aged samples. The aged samples showed less elongation accompanied by shallower dimples on the fractured surface, indicating less ductile failure mechanism compared to as-received samples. Failure mechanism observations on the fracture surface using SEM fractography are correlated to the observations made on the sample surface using in-situ SEM to achieve a complementary set of information to better understand the failure mechanism of this novel alloy.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Wood-reinforced composites by stereolithography with the stress whitening behavior

In this study, poplar wood flour at various concentrations (1–10 wt%) is incorporated into a methacrylate-based resin via solution blending to fabricate wood-reinforced composites using stereolithography apparatus (SLA) 3D printing. Differential scanning calorimetry (DSC) along with Fourier transform infrared spectroscopy (FTIR) analysis shows the presence of a small amount of residual monomer in the printed samples. For the printed composites, the glass transition temperature (T g ) from dynamic mechanical analysis (DMA) decreases as more wood flour is incorporated, which indicates an increase in free volume occupied by polymer chains. The tensile strength is improved up to 17.3% from 21.1 MPa (no wood flour) to 24.7 MPa (1.0 wt% wood flour). The highest Young’s modulus reaches 323.8 MPa (2.0 wt% wood flour), which is 1.9-fold of that of the sample without wood flour. Moreover, the composites show “stress whitening” with the addition of wood flour during the uniaxial drawing. Morphology analysis of the tested samples show that the formation of microcraze and microvoids likely causing the stress whitening. This is the first study that demonstrates wood flour can be utilized in SLA 3D printed wood plastic composites (WPC) which can reinforce the printed products with a modest loading amount.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Room temperature sodium diffusion in sodium iron phosphate investigated with neutron scattering

Sodium iron phosphate, Na x FePO 4 , is currently one of the most promising cathode materials for sodium ion batteries. Here we employ a systematic approach using three neutron scattering techniques to investigate temperature dependent properties with a focus on the charge transfer processes. Two distinct Na + diffusive motions are observed with quasielastic neutron scattering, including room temperature motion. These processes correspond to rapid double jumps through extrinsic vacancy sites of ∼6 Å along with the more fundamental nearest neighbor jumps of 3.1 Å. Experimental observations of room temperature ionic diffusion are highly desirable, as the diffusion pathways are naturally well suited for efficient transport. Inelastic neutron scattering was used to probe the vibrational density of states that assist in the ionic and electronic (polaronic) transport processes, which are further supported with density functional theory. Neutron diffraction examines the disordering of the sodium sublattice upon transition to the solid-solution phase, which is believed to enhance the overall kinetics during sodium insertion/extraction. Finally, 57 Fe Mössbauer spectroscopy measurements probes polaron hopping and the local structural evolution that modifies the electron density surrounding the redox active iron sites. This study sheds light on the temperature induced atomic scale dynamics that occur in olivine Na x FePO 4 .

Novak, Eric [Swarthmore College, Swarthmore, PA (U↗
DOE OSTI2021

Experimental and computational investigations of ethane and ethylene kinetics with copper oxide particles for Chemical Looping Combustion

In this work, reaction pathways for the oxidation of methane, ethane, and ethylene with CuO was obtained by ReaxFF Molecular Dynamics (MD) simulations between temperatures of 1000 K and 2000 K. Experiments in a fixed-bed flow reactor were preformed with methane, ethane, and ethylene at temperatures ranging from 500 K to 1000 K with time-dependent species measurements from an Electron-Ionization Molecular Beam Mass Spectrometer (MBMS), and species validation with Gas Chromatography (GC) for detection of complete and intermediate combustion products. The MBMS and GC allow for the detection of oxygenated species and larger species produced from radical reformation. The simulation and experiment agree on the production of such species as CH 3 CHO, CH 2 O, CO, and H 2 O, which allow for the creation of simple C1 and C2 reaction pathways, which can be used in kinetic models of C2 species and larger fuels such as biofuels, which inherently depend on C1 and C2 kinetics and reaction pathway. The simulation and experiment disagree on the formation of C 2 H 2 , CH 3 OH, and CO 2 with large amounts of C 2 H 2 being measured in the ethylene oxidation simulations and CH 3 OH being formed in methane oxidation simulations, while neither species were experimentally found. In the case of CO 2 large amounts of CO 2 are rapidly produced in experiments with C2 fuels at 800 K, while little-to-no CO 2 was observed in simulations. This is believed to be resulting from the extremely short timescale of the simulations, preventing total oxidation of the fuel. Here, the differences in products produced between simulation and experiment allow for the potential to modify the ReaxFF potential functions to more accurately model the experimental products of Cu–H–O–C reaction kinetics.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

How Water Attacks MXene

Two-dimensional (2D) transition metal carbides and nitrides (MXenes) have shown outstanding performances in electrochemical energy storage and many other applications. However, the stability of MXene remains a concern, especially its quick degradation in aqueous solutions under ambient conditions. Here, we report on the water/Ti 3 C 2 O 2 -MXene interfacial chemistry from first-principles molecular dynamics simulations at room temperature. Surprisingly, we find that the water molecules can attack the basal plane of Ti 3 C 2 O 2 and pull the surface Ti atoms out, thereby reconstructing the surface. Further, by tracking close encounters of water molecules and surface Ti atoms on the basal plane of Ti 3 C 2 O 2 , we show that the attack is initiated by the chemisorption of a water molecule on a surface Ti atom, followed by the breaking of Ti–C bonds and deprotonation of the water molecule, leading to the formation of Ti–OH on the Ti 3 C 2 O 2 surface and a hydronium ion in the aqueous phase. Our finding highlights the susceptibility of Ti 3 C 2 O 2 MXene to water attack, supporting recent experimental observations. Furthermore, we demonstrate that preventing close encounters of water molecules and the surface Ti atoms is key to the stability of the basal plane and can be realized by negatively charging the surface (thereby reorienting the O atoms of water away from the surface) or converting the surface O to -OH groups (thereby shifting the water layer further away from the surface). Our insights and approach highlight the importance of the reactivity of water when interfacing with 2D materials such as MXenes.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Quantifying Energetic and Entropic Pathways in Molecular Systems

When examining dynamics occurring at nonzero temperatures, both energy and entropy must be taken into account to describe activated barrier crossing events. Furthermore, good reaction coordinates need to be constructed to describe different metastable states and the transition mechanisms between them. Here we use a physics-based machine learning method called state predictive information bottleneck (SPIB) to find nonlinear reaction coordinates for three systems of varying complexity. SPIB is able to correctly predict an entropic bottleneck for an analytical flat-energy double-well system and identify the entropy- and energy-dominated pathways for an analytical four-well system. Lastly, for a simulation of benzoic acid permeation through a lipid bilayer, SPIB is able to discover the entropic and energetic barriers to the permeation process. Given these results, we thus establish that SPIB is a reasonable and robust method for finding the important entropy, energy, and enthalpy barriers in physical systems, which can then be used to enhance the understanding and sampling of different activated mechanisms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗