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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Extrapolation of thermal conductivity in non-equilibrium molecular dynamics simulations to bulk scale

Predictions of the bulk scale thermal conductivity of solids using non-equilibrium molecular dynamics (MD) simulations have relied on the linear extrapolation of the thermal resistivity versus the reciprocal of the system length in the simulations. Several studies have reported deviation of the extrapolation from linearity near the micro-scale, raising a concern of its applicability to large systems. To investigate this issue, present work conducted extensive MD simulations of silicon with two different potentials (EDIP and Tersoff-II) for unprecedented length scales up to 10.3 μm and simulation times up to 530 ns. For large systems ≥0.35 μm in size the non-linearity of the extrapolation of the reciprocal of the thermal conductivity is mostly due to ignoring the dependence of the thermal conductivity on temperature. To account for such dependence, the present analysis fixes the temperature range for determining the gradient for calculating the thermal conductivity values. However, short systems ≤0.23 μm in size show significant non-linearity in the calculated thermal conductivity values using a temperature window of 500 ± 10 K from the simulations results with the EDIP potential. Since these system sizes are shorter than the mean phonon free path in EDIP (~0.22 μm), the nonlinearity may be attributed to phonon transport. For the MD simulations with the Tersoff-II potential there is no significant non-linearity in the calculated thermal conductivity values for systems ranging in size from 0.05 to 5.4 μm.

42 ENGINEERING↗
DOE OSTI2022

Novel nonwetting solid-infused surfaces for superior fouling mitigation

Fouling is a ubiquitous issue in several environmental and energy applications. Here we introduce novel nonwetting solid-infused surfaces (SIS) with superior anti-fouling characteristics that are durable than conventional nonwetting surfaces in a dynamic flow environment. A systematic study is presented to elucidate the fouling mitigation performance of SIS in comparison to lubricant-infused surface (LIS) and conventional smooth surface. Copper tubes with SIS, LIS or smooth inner walls are fabricated and subjected to accelerated calcium sulfate fouling in a flow fouling experimental setup. Fouling on the various surface types is quantified in terms of asymptotic fouling resistance, and the fundamental morphological differences in the interactions of the foulant and the various surface types are analyzed. Based on a systematic sweep of the parameter combinations using design of experiments and Taguchi analysis, an analytical dependence of asymptotic fouling resistance on the governing parameters namely, Reynolds number, foulant concentration and temperature is derived. The analytical model is shown to predict the asymptotic fouling resistance to within 20% accuracy with a 95% confidence. In addition, for the first time, the effects of shear durability on the fouling mitigation performance of LIS vis-à-vis SIS are studied. It is shown that the novel nonwetting SIS offers a robust option for superior fouling mitigation over LIS in the long run.

42 ENGINEERING↗
DOE OSTI2020

Automated identification of deformation twin systems in Mg WE43 from SEM DIC

In this study, the application of machine learning and computer vision approaches to microscale deformation data for the automated identification of deformation twinning systems, and their associated twin area, is introduced. Deformation data was obtained during in-situ SEM compression testing of a WE43 Mg alloy using digital image correlation (DIC) modified for use with electron microscopy. A 5.7 mm × 3.4 mm area of interest was analyzed, generating ~100 million data points of deformation. Experimental twin trace directions were determined by applying k-means clustering, morphological thinning, and Hough transforms to the deformation data. The identification of deformation twinning was achieved by consideration of the twin trace direction, its strain value, and its evolution. The deformation map was divided into areas corresponding to individual active twin systems, enabling the analysis of microstructure dependence of deformation behavior and twinning activity. The performance of the proposed twinning identification approach was evaluated by accuracy, precision, and sensitivity metrics. The effect of the tuning parameters used in the algorithm on the performance is also discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Structural Distortions and Uniaxial Negative Thermal Expansion in the Polar Dion–Jacobson Oxide RbNdTa 2 O 7

We provide deeper insight into the crystal structures, sequential structural phase transitions (I2cm → Cmce → I4/mcm → P4/mmm), thermal expansion, and electronic properties of the n = 2 Dion–Jacobson polar oxide RbNdTa 2 O 7 , through X-ray powder diffraction, neutron powder diffraction, Raman studies, and density functional theory calculations. We observed a uniaxial negative thermal expansion (NTE) across the first-order transition, I2cm → Cmce, where the unit cell contracts along the c-axis, which is driven by a contraction of the NdTa 2 O 6 layer. Here, this NTE occurs within the temperature range of the first-order phase transition and contrasts with the corkscrew mechanism typically observed in Ruddlesden–Popper phases. In RbNdTa 2 O 7 , the I2cm (hybrid improper ferroelectric) → Cmce (antipolar) transition involves crucial changes in the bond lengths of Nd and Ta polyhedra, coupled with polar to antipolar displacement of the Nd ions, leading to a net contraction in the NdTa 2 O 6 layer along the c-axis, while preserving the overall octahedral tilting magnitude. This transition highlights the intricate interplay between the Nd and Ta coordination and the associated TaO 6 distortions. Temperature-dependent Raman spectra analysis further confirms the first-order structural transition and associated NTE, providing evidence for increased bond stiffness across this transition. Additionally, using neutron powder diffraction, we have determined that the transition I4/mcm → P4/mmm occurs at approximately 1150 K. Finally, we have calculated from DFT + U, the partial density of states, the energy bandgaps, and effective masses of the charge carriers of the polar ground structure.

Chemical structure↗
DOE OSTI2024

Systematic Study of Solid-State U(VI) Photoreactivity: Long-Lived Radicalization and Electron Transfer in Uranyl Tetrachloride

Reported are the syntheses, structural characterizations and luminescence properties of three novel [UO 2 Cl 4 ] 2- bearing compounds containing substituted 1,1’-dialkyl-4,4’-bipyridinum dications (i.e. viologens). These compounds undergo photoinduced luminescence quenching upon exposure to UV radiation. Further, this reactivity is concurrent with two phenomena: radicalization of the uranyl tetrachloride anion and photoelectron transfer to the viologen which constitutes the formal transfer of one electron from the [UO 2 Cl 4 ] 2- to the viologen species. This behavior is elucidated using electron paramagnetic resonance (EPR) spectroscopy and further probed through a series of characterization and computational techniques including Rehm-Weller analysis, time-dependent density functional theory (TD-DFT), and density of states (DOS). This work provides a systematic study of the photoreactivity of the uranyl unit in the solid state, an under-described aspect of fundamental uranyl chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Exploring Excited State Proton Transfer Dynamics upon Ultraviolet Excitation

Excited state intramolecular proton transfer (ESIPT) has been investigated in two prototypical systems─salicylaldehyde azine (SAA) and 1,5-dihydroxyanthraquinone (DHAQ)─using transient absorption spectroscopy upon ultraviolet excitation into the less studied higher excited (S n ) manifold. Excitation with sub-30 fs pulses and broadband visible probing has allowed for direct measurement of the ESIPT rate. In conjunction with steady-state measurements and TD-DFT calculations, a complete delineation of the ultrafast photophysics has been carried out. In SAA, ESIPT remains ultrafast (∼30 fs), consistent with previous S 1 excitation studies. Coherent vibrational beats maps reveal significant wavelength dependence, however. Theoretical analysis suggests that the observed modes and their intensities in coherent vibrational spectra are modulated by the nature of the electronically excited state. In DHAQ, the first direct observation of ESIPT presents a time-constant of ∼85 fs, and a slower component of 9 ps, akin to previous reports on double-proton transfer systems. Collectively, the results suggest that while the ultrafast ESIPT rate remains largely invariant vis-à-vis the excitation energy, the product yield, as well as accompanying coherent oscillations, may be substantively altered, owing to the existence of alternative decay pathways.

excited states↗
DOE OSTI2021

Dependence of Linker Length and Composition on Ionic Conductivity and Lithium Deposition in Single-Ion Conducting Network Polymers

In this report, single-ion conducting electrolytes stand as promising alternatives to state-of-the-Art electrolytes in lithium batteries, although a single-ion conducting material with high Li + conductivity, stability in contact with lithium, and suitable mechanical properties has been slow to emerge. Here, we describe the synthesis of a series of single-ion conducting network polymers from the reaction of tetrakis(4-(chloromethyl)-2,3,5,6-Tetrafluorophenyl)borate with oligoethylene glycoxide linkers Li 2 O[(CH 2 CH 2 )O] n (n = 1, 2, 3, 9, and 22). Polymers with the longest linkers (n = 9 and 22; ANP-9 and ANP-10, respectively) form materials with conductivities of ~ 10 -6 S cm -1 at 100 °C. With the addition of 65 wt % propylene carbonate (PC), all the network polymers in the series exhibit high conductivities at ambient temperatures, with the n = 1 material (ANP-6) achieving a bulk ionic conductivity of 2.5 x 10 -4 S cm -1 at 25 °C. More conductive single-ion conducting gels could be prepared by using the less coordinating pentanediol dilithium salt as a linker (ANP-11; σ = 3.5 x 10 -4 S cm -1 at 25 °C), although this material exhibited a surprisingly high interfacial resistance in contact with a lithium electrode. In contrast, the gel formed with ANP-6 is notably stable in contact with metallic lithium electrodes, displays a lithium-ion transference number of unity, and boasts a wide electrochemical stability window of greater than 4.5 V. Temperature-dependent ac impedance analysis reveals that the ionic conductivity of this material-and likely the other gels in the series-matches closely to a Vogel-Tamman-Fulcher temperature model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Catalysis of the Oxygen-Evolution Reaction in 1.0 M Sulfuric Acid by Manganese Antimonate Films Synthesized via Chemical Vapor Deposition

Manganese antimonate (Mn y Sb 1–y O x ) electrocatalysts for the oxygen-evolution reaction (OER) were synthesized via chemical vapor deposition. Mn-rich rutile Mn 0.63 Sb 0.37 O x catalysts on fluorine-doped tin oxide (FTO) supports drove the OER for 168 h (7 days) at 10 mA cm –2 with a time-averaged overpotential of 687 ± 9 mV and with >97% Faradaic efficiency. Time-dependent anolyte composition analysis revealed the steady dissolution of Mn and Sb. Extended durability analysis confirmed that Mn-rich Mn y Sb 1–y O x materials are more active but dissolve at a faster rate than previously reported Sb-rich Mn y Sb 1–y O x alloys.

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

sp 3 -Functionalization of Single-Walled Carbon Nanotubes Creates Localized Spins

Chemical functionalization-introduced sp 3 quantum defects in single-walled carbon nanotubes (SWCNTs) have shown compelling optical properties for their potential applications in quantum information science and bioimaging. Here, we utilize temperature- and power-dependent electron spin resonance measurements to study the fundamental spin properties of SWCNTs functionalized with well-controlled densities of sp 3 quantum defects. Signatures of isolated spins that are highly localized at the sp 3 defect sites are observed, which we further confirm with density functional theory calculations. Applying temperature-dependent line width analysis and power-saturation measurements, we estimate the spin–lattice relaxation time T 1 and spin dephasing time T 2 to be around 9 μs and 40 ns, respectively. Furthermore, these findings of the localized spin states that are associated with the sp 3 quantum defects not only deepen our understanding of the molecular structures of the quantum defects but could also have strong implications for their applications in quantum information science.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Direct Observation and Analysis of Low-Energy Magnons with Raman Spectroscopy in Atomically Thin NiPS 3

van der Waals (vdW) magnets have rapidly emerged as a fertile playground for fundamental physics and exciting applications. Despite the impressive developments over the past few years, technical limitations pose a severe challenge to many other potential breakthroughs. High on the list is the lack of suitable experimental tools for studying spin dynamics on atomically thin samples. Here, Raman scattering techniques are employed to directly observe the low-lying magnon (~1 meV) even in bilayer NiPS 3 . Further, the advantage is that it offers excellent energy resolutions far better on low-energy sides than most inelastic neutron spectrometers can offer. More importantly, with appropriate theoretical analysis, the polarization dependence of the Raman scattering by those low-lying magnons also provides otherwise hidden information on the dominant spin-exchange scattering paths for different magnons. By comparing with high-resolution inelastic neutron scattering data, these low-energy Raman modes are confirmed to be indeed of magnon origin. Because of the different scattering mechanisms involved in inelastic neutron and Raman scattering, this information is fundamental in pinning down the final spin Hamiltonian. This work demonstrates the capability of Raman spectroscopy to probe the genuine two-dimensional spin dynamics in atomically thin vdW magnets, which can provide insights that are obscured in bulk spin dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

π-Extended Ligands in Two-Coordinate Coinage Metal Complexes

Two-coordinate carbene-M I -amide (cMa, M I = Cu, Ag, Au) complexes have emerged as highly efficient luminescent materials for use in a variety of photonic applications, due to their extremely fast radiative rates via thermally activated delayed fluorescence (TADF) from an interligand charge transfer (ICT) process. A series of cMa derivatives were prepared to examine the variables which affect the radiative rate with the goal of understanding the parameters that control the radiative TADF process in these materials. We find that blue emissive complexes with high photoluminescence efficiency (Φ PL > 0.95) and fast radiative rates (k r = 4 x 10 6 s -1 ) can be achieved by selectively extending the π-system of the carbene and amide ligands. Of note is the role played by increasing the separation between the hole and electron in the ICT excited state. Analysis of temperature dependent luminescence data along with theoretical calculations indicate that the hole-electron separation alters the energy gap between the lowest energy singlet and triplet states (ΔE ST ) while keeping the radiative rate for the singlet state unchanged. As a result, this interpretation provides guidelines for the design of new cMa derivatives with even faster radiative rates as well as those with slower radiative rates and thus extended excited state lifetimes.

14 SOLAR ENERGY↗
DOE OSTI2020

Long-Term Trends for Marine Sulfur Aerosol in the Alaskan Arctic and Relationships With Temperature

Marine aerosol plays a vital role in cloud-aerosol interactions during summer in the Arctic. The recent rise in temperature and decrease in sea ice extent have the potential to impact marine biogenic sources. Compounds like methanesulfonic acid (MSA) and non-sea-salt sulfate (nss-SO 4 2- ), oxidation products of dimethyl sulfide (DMS) emitted by marine primary producers, are likely to increase in concentration. Long-term studies are vital to understand these changes in marine sulfur aerosol and potential interactions with Arctic climate. Samples were collected over three summers at two coastal sites on the North Slope of Alaska (Utqiagvik and Oliktok Point). MSA concentrations followed previously reported seasonal trends, with evidence of high marine primary productivity influencing both sites. When added to an additional data set collected at Utqiagvik, an increase in MSA concentration of + 2.5% per year and an increase in nss-SO 4 2- of + 2.1% per year are observed for the summer season over the 20-year record (1998–2017). This study identifies ambient air temperature as a strong factor for MSA, likely related to a combination of interrelated factors including warmer sea surface temperature, reduced sea ice, and temperature-dependent chemical reactions. Analysis of individual particles at Oliktok Point, within the North Slope of Alaska oil fields, showed evidence of condensation of MSA onto anthropogenic particles, highlighting the connection between marine and oil field emissions and secondary organic aerosol. Finally, this study shows the continued importance of understanding MSA in the Arctic while highlighting the need for further research into its seasonal relationship with organic carbon.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Scale-Dependent Bedform Migration and Deformation in the Physical and Spectral Domains

Multi-scale bathymetries observed in laboratory channels and natural rivers have posed several challenges to the description of bedform geometry and kinematics. To better quantify scale-dependent migration velocity, high resolution spatio-temporal bed evolution data are analyzed using three independent methods: (i) a bedform tracking method that identifies individual bedforms in longitudinal bed elevation profiles, (ii) a cross-correlation based, image matching technique in consecutive bathymetry scans similar to Particle Image Velocimetry, and (iii) two-dimensional frequency-wavenumber spectra marking a dispersion relation between bedform period and length, allowing estimation of Fourier-based, scale-dependent migration velocities. The comparative studies show that the spectral and bedform tracking methods present small differences in the migration velocity of medium-large bedforms. However, significant deviations occur in the small bedforms, mostly due to bedform sheltering or amplified exposure to the flow, which also contribute to their enhanced scale-dependent deformation. The analysis also shows that some form of scale separation is needed to extract the large and slowly migrating bedforms as they are masked by secondary features when several bedform orders coexist. Bathymetric Image Velocimetry reasonably estimates the averaged migration velocity and exhibits potential to study relations between spanwise bed surface velocity and local bedform kinematics.

58 GEOSCIENCES↗
DOE OSTI2024

Reducing crystal symmetry to generate out-of-plane Dzyaloshinskii–Moriya interaction

The Dzyaloshinskii-Moriya antisymmetric exchange interaction (DMI) stabilises topological spin textures with promising future spintronics applications. According to crystal symmetry, the DMI can be categorized as four different types that favour different chiral textures. Unlike the other three extensively-investigated types, out-of-plane DMI, as the last type that favours in-plane chirality, remained missing so far. Here we apply point-group-dependent DMI matrix analysis to show that out-of-plane DMI exists under reduced crystal symmetry. Through strain and structure engineering, we show how C s symmetry is realized in ultrathin magnets and observe the out-of-plane DMI stabilised in-plane chirality using spin-polarized electron microscopy. Our results show that extremely low out-of-plane DMI strengths at µeV/atom are sufficient to stabilise topological spin textures, including merons and bimerons. We also demonstrate field-induced reversible control of the in-plane chirality and merons. Our findings open up untapped paths on topological magnetic textures and their potential applications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Dynamics of Global Gene Expression and Regulatory Elements in Growing Brachypodium Root System

Root systems are dynamic and adaptable organs that play critical roles in plant development. However, how roots grow and accumulate biomass during plant life cycle and in relation to shoot growth phenology remains understudied. A comprehensive time-dependent root morphological analysis integrated with molecular signatures is then required to advance our understanding of root growth and development. Here we studied Brachypodium distachyon rooting process by monitoring root morphology, biomass production, and C/N ratios during developmental stages. To provide insight into gene regulation that accompanies root growth, we generated comprehensive transcript profiles of Brachypodium whole-root system at four developmental stages. Our data analysis revealed that multiple biological processes including trehalose metabolism and various families of transcription factors (TFs) were differentially expressed in root system during plant development. In particular, the AUX/IAA, ERFs, WRKY, NAC, and MADS TF family members were upregulated as plant entered the booting/heading stage, while ARFs and GRFs were downregulated suggesting these TF families as important factors involved in specific phases of rooting, and possibly in regulation of transition to plant reproductive stages. We identified several Brachypodium candidate root biomass-promoting genes and cis -regulatory elements for further functional validations and root growth improvements in grasses.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Insights into controlling bacterial cellulose nanofiber film properties through balancing thermodynamic interactions and colloidal dynamics

In recent years, nanocellulose has emerged as a sustainable and environmentally friendly alternative to traditional petroleum-derived structural polymers. Sourced either from plants, algae, or bacteria, nanocellulose can be processed into colloid, gel, film and fiber forms. However, the required fundamental understanding of process parameters that govern the morphology and structure–property relationships of nanocellulose systems, from colloidal suspensions to bulk materials, has not been developed and generalized for all forms of cellulose. This further hinders the more widespread adoption of this biopolymer in applications. Our study investigates the dispersion of cellulose nanofibers (CNFs) produced by a bacterial–yeast co-culture, in solvents, highlighting the role of thermodynamic interactions in influencing their colloidal behavior. By adjusting Hansen solubility parameters, we controlled the thermodynamic relationship between CNFs and solvents across various concentrations, studying the dilute to semi-dilute regimes. Rheological measurements revealed that the threshold at which a concentration-based regime transition occurs is distinctly solvent-dependent. Complementing rheological analysis with small angle X-ray scattering and zeta potential measurements, our findings reveal that enhancing CNF–solvent interactions increases excluded volume in the dilute regime, emphasizing the importance of the balance between fiber–fiber and fiber–solvent interactions. Moreover, we investigated the transition from colloidal to solid state by creating films from dispersions with varying interaction parameters in semi-dilute regimes. Through mechanical testing and scanning electron microscopy imaging of the fracture surfaces, we highlight the significance of electrokinetic effects in such transitions, as dispersions with higher electrokinetic stabilization gave rise to stronger and tougher films despite having less favorable thermodynamic interaction parameters. Finally, our work provides insights into the thermodynamic and electrokinetic interplay that governs bacterial CNF dispersion, offering a foundation for future application and a deeper understanding of nanocellulose's colloidal and structure-property relationships.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

An ultra-fast method for generating synthetic down-scattered neutron data for inertial confinement fusion implosions

In inertial confinement fusion experiments at the National Ignition Facility, asymmetries are probed by a variety of neutron diagnostics, including neutron imaging systems, real-time neutron activation diagnostics (RTNADs), and neutron spectrometers. It is often useful to generate synthetic data based on these diagnostics to validate and tune models. However, current methods of doing so using Monte Carlo particle tracing are time-consuming. In this paper, an ultra-fast method is presented for generating synthetic neutron images, RTNAD data, and spectrometry data using line integrals and 3D convolutions. While it does not contain as much physics as particle tracing codes, it is thousands of times faster and produces nearly identical data. This enables analysis techniques that depend on generating large amounts of synthetic data, which will prove very useful for the study of asymmetries going forward.

Deuterium↗
DOE OSTI2026

Comparison of time-resolved photoluminescence and deep-level transient spectroscopy defect evaluations in an InAs nBn detector subjected to in situ and ex situ 63 MeV proton irradiation

Deep-level transient spectroscopy and temperature-dependent time-resolved photoluminescence experiments are performed on identical InAs nBn photodetector structures as a function of in situ and ex situ 63 MeV proton irradiation to assess their generation and recombination dynamics. Pre-irradiation, the n-type InAs absorbing region, exhibits a steadily increasing minority carrier lifetime with increasing temperature, providing evidence that excited minority carriers may be recombining via shallow defect levels. From deep-level transient spectroscopy, two features are found between 10 and 275 K: a low temperature broad “shoulder,” which suggests emission from multiple shallow electron defect levels with energies <29 meV and a high temperature minimum occurring at ∼230 K with an activation energy of 539 meV, which suggests a defect in the barrier layer in the device. Two similar nBn detectors are then subjected to 63 MeV proton irradiation in step doses and measured between steps. One experiment is performed in situ with an nBn held at ∼10 K during dosing, and the other experiment is performed ex situ with a similar nBn held at room temperature for dosing. The ex situ dosing results in an evaluation of the defect introduction rate that is three to four times lower than in situ due to partial annealing of the proton-induced displacement damage at room temperature. The results of these two experiments are then compared with the dose-dependent recombination rate analysis, resulting in an estimated recombination defect cross section of 1.6 × 10 −13 cm 2 for the shallow shoulder defect.

Carrasco, Rigo A. [Air Force Research Laboratory (↗