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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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

A simulation framework for evaluating electronic order workflows in integrated health records

Electronic health record (EHR) systems are critical to modern healthcare delivery, yet the dynamic workflows that govern electronic order processing remain underexplored. Inefficiencies in these digital pathways can cause delays in care, repetitive workloads, and even patient harm. This study presents a discrete-event simulation framework used to reconstruct and evaluate EHR-based order workflows in a large integrated healthcare system. Using real-world data extracted from the Veterans Health Administration’s Corporate Data Warehouse, the authors mapped order events to standardized state transitions and modeled their progression across different facilities of varying complexity levels. After being calibrated with empirical distributions of transition times and validated against observed time-in-system metrics, the simulation demonstrates close alignment with historical performance. Scenario analyses reveal that resource capacity constraints significantly amplify the impact of electronic order surges, which are reflected in the disproportionate growth in backlogs and processing delays. Adjustments in transition probabilities further increased recirculation and extended workflow paths. Network-based analysis identified Reserved, InProgress, and Completed as structurally critical states that function as hubs within the process network but the transitions in-between also act as major bottlenecks. These results showcased the effectiveness of simulation-based approaches in monitoring EHR order processing performance and evaluating consequences of workflow changes on healthcare network resources planning. The proposed simulation framework provides a scalable data-driven tool to support operational decision-making and improve the efficiency of electronic order management in complex healthcare environments.

Engineering↗
DOE OSTI2020

Electro-chemo-mechanical evolution of sulfide solid electrolyte/Li metal interfaces: operando analysis and ALD interlayer effects

Sulfide solid electrolytes (SE) show promise for high-performance solid-state batteries because of their high ionic conductivity and ease of processing. However, sulfide electrolytes have suffered from chemical and electrochemical instability against Li metal anodes. In this paper, we use a suite of in situ/operando microscopy and spectroscopy techniques to demonstrate that Al 2 O 3 interlayers deposited using atomic layer deposition (ALD) delay degradation at the Li/LGPS interface by modifying the solid electrolyte interphase (SEI) chemistry and morphology. Optical and scanning electron microscopy are used to rationalize the electrochemical response of the system, which is attributed to a delayed onset of mechanical degradation at the interface when ALD interlayers are used. Operando X-ray photoelectron spectroscopy demonstrates that the dynamic evolution of SEI chemistry is impacted by the presence of the ALD interlayer. In situ Auger spectroscopy and operando optical microscopy provide visual evidence of spatial heterogeneity of Li plating, which is attributed to the chemo-mechanical degradation of the ALD interphase. The implications of these observations provide valuable insights toward the development of robust interlayers for solid-state batteries.

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

An excited state dynamics driven reaction: wavelength-dependent photoisomerization quantum yields in [Ru(bpy) 2 (dmso) 2 ] 2+

We report the excited-state behavior of a structurally simple bis -sulfoxide complex, cis -S,S-[Ru(bpy) 2 (dmso) 2 ] 2+ , as investigated by femtosecond pump–probe spectroscopy. The results reveal that a single photon prompts phototriggered isomerization of one or both dmso ligands to yield a mixture of cis -S,O-[Ru(bpy) 2 (dmso) 2 ] 2+ and cis -O,O-[Ru(bpy) 2 (dmso) 2 ] 2+ . The quantum yields of isomerization of each product and relative product distribution are dependent upon the excitation wavelength, with longer wavelengths favoring the double isomerization product, cis -O,O-[Ru(bpy) 2 (dmso) 2 ] 2+ . Transient absorption measurements on cis -O,O-[Ru(bpy) 2 (dmso) 2 ] 2+ do not reveal an excited-state isomerization pathway to produce either the S,O or S,S isomers. Femtosecond pulse shaping experiments reveal no change in the product distribution. Pump–repump–probe transient absorption spectroscopy of cis -S,S-[Ru(bpy) 2 (dmso) 2 ] 2+ shows that a pump–repump time delay of 3 ps dramatically alters the S,O:O,O product ratio; pump–repump–probe transient absorption spectroscopy of cis -O,O-[Ru(bpy) 2 (dmso) 2 ] 2+ with a time delay of 3 ps uncovers an excited-state isomerization pathway to produce the S,O isomer. In conjunction with low-temperature steady-state emission spectroscopy, these results are interpreted in the context of an excited-state bifurcating pathway, in which the isomerization product distribution is determined not by thermodynamics, but rather as a dynamics driven reaction.

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

BSE versus StarTrack: Implementations of new wind, remnant-formation, and natal-kick schemes in NBODY7 and their astrophysical consequences

As a result of their formation via massive single and binary stellar evolution, the masses of stellar-remnant black holes (BH) are subjects of great interest in this era of gravitational-wave detection from binary black hole (BBH) and binary neutron star merger events. In this work, we present new developments in the stellar-remnant formation and related schemes of the current N-body evolution program NBODY7. We demonstrate that the newly implemented stellar-wind and remnant-formation schemes in the stellar-evolutionary sector or BSE of the NBODY7 code, such as the “rapid” and the “delayed” supernova (SN) schemes along with an implementation of pulsational-pair-instability and pair-instability supernova (PPSN/PSN), now produce neutron star (NS) and BH masses that agree nearly perfectly, over large ranges of zero-age-main-sequence (ZAMS) mass and metallicity, with those from the widely recognised StarTrack population-synthesis program. We also demonstrate the new, recipe-based implementations of various widely debated mechanisms of natal kicks on NSs and BHs, such as “convection-asymmetry-driven”, “collapse-asymmetry-driven”, and “neutrino-emission-driven” kicks, in addition to a fully consistent implementation of the standard, fallback-dependent, momentum-conserving natal kick. All the above newly implemented schemes are also shared with the standalone versions of SSE and BSE. Furthermore, all these demonstrations are performed with both the updated standalone BSE and the updated NBODY7/BSE. When convolved with stellar and primordial-binary populations as observed in young massive clusters, such remnant-formation and natal-kick mechanisms crucially determine the accumulated number, mass, and mass distribution of the BHs retained in young massive, open, and globular clusters (GCs); these BHs would eventually become available for long-term dynamical processing. Among other conclusions, we find that although the newer, delayed SN remnant formation model gives birth to the largest number (mass) of BHs, the older remnant-formation schemes cause the largest number (mass) of BHs to survive in clusters, when incorporating SN material fallback onto the BHs. The SN material fallback also causes the convection-asymmetry-driven SN kick to effectively retain similar numbers and masses of BHs in clusters as for the standard, momentum-conserving kick. The collapse-asymmetry-driven SN kick would cause nearly all BHs to be retained in clusters irrespective of their mass, remnant-formation model, and metallicity, whereas the inference of a large population of BHs in GCs would potentially rule out the neutrino-driven SN kick mechanism. Pre-SN mergers of massive primordial binaries would potentially cause BH masses to deviate from the theoretical, single-star ZAMS to mass-remnant mass relation unless a substantial of the total merging stellar mass of up to ≈40% is lost during a merger process. In particular, such mergers, at low metallicities, have the potential to produce low-spinning BHs within the PSN mass gap that can be retained in a stellar cluster and be available for subsequent dynamical interactions. As recent studies indicate, the new remnant-formation modelling reassures us that young massive and open clusters would potentially contribute to the dynamical BBH merger detection rate to a similar extent as their more massive GC counterparts.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

HOLISMOKES IX. Neural network inference of strong-lens parameters and uncertainties from ground-based images

Modeling of strong gravitational lenses is a necessity for further applications in astrophysics and cosmology. With the large number of detections in current and upcoming surveys, such as the Rubin Legacy Survey of Space and Time (LSST), it is pertinent to investigate automated and fast analysis techniques beyond the traditional and time-consuming Markov chain Monte Carlo sampling methods. Building upon our (simple) convolutional neural network (CNN), we present here another CNN, specifically a residual neural network (ResNet), that predicts the five mass parameters of a singular isothermal ellipsoid (SIE) profile (lens center x and y, ellipticity e x and e y , Einstein radius θ E ) and the external shear (γ ext, 1 , γ ext, 2 ) from ground-based imaging data. In contrast to our previous CNN, this ResNet further predicts the 1σ uncertainty for each parameter. To train our network, we use our improved pipeline to simulate lens images using real images of galaxies from the Hyper Suprime-Cam Survey (HSC) and from the Hubble Ultra Deep Field as lens galaxies and background sources, respectively. We find very good recoveries overall for the SIE parameters, especially for the lens center in comparison to our previous CNN, while significant differences remain in predicting the external shear. From our multiple tests, it appears that most likely the low ground-based image resolution is the limiting factor in predicting the external shear. Given the run time of milli-seconds per system, our network is perfectly suited to quickly predict the next appearing image and time delays of lensed transients. Therefore, we use the network-predicted mass model to estimate these quantities and compare to those values obtained from our simulations. Unfortunately, the achieved precision allows only a first-order estimate of time delays on real lens systems and requires further refinement through follow-up modeling. Nonetheless, our ResNet is able to predict the SIE and shear parameter values in fractions of a second on a single CPU, meaning that we are able to efficiently process the huge amount of galaxy-scale lenses expected in the near future.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Discovering strongly lensed quasar candidates with catalogue-based methods from DESI Legacy Surveys

The Hubble tension, revealed by a ~5σ discrepancy between measurements of the Hubble-Lemaitre constant among observations of the early and local Universe, is one of the most significant problems in modern cosmology. In order to better understand the origin of this mismatch, independent techniques to measure H 0 , such as strong lensing time delays, are required. Notably, the sample size of such systems is key to minimising the statistical uncertainties and cosmic variance, which can be improved by exploring the datasets of large-scale sky surveys such as Dark Energy Spectroscopic Instrument (DESI). We identify possible strong lensing time-delay systems within DESI by selecting candidate multiply imaged lensed quasars from a catalogue of 24 440 816 candidate QSOs contained in the ninth data release of the DESI Legacy Imaging Surveys (DESI-LS). Using a friend-of-friends-like algorithm on spatial co-ordinates, our method generates an initial list of compact quasar groups. This list is subsequently filtered using a measure of the similarity of colours among a group’s members and the likelihood that they are quasars. A visual inspection finally selects candidate strong lensing systems based on the spatial configuration of the group members. We identified 620 new candidate multiply imaged lensed quasars (101 grade-A, 214 grade-B, 305 grade-C). This number excludes 53 known spectroscopically confirmed systems and existing candidate systems identified in other similar catalogues. When available, these new candidates will be further checked by combining the spectroscopic and photometric data from DESI.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Candidate strongly lensed type Ia supernovae in the Zwicky Transient Facility archive

Gravitationally lensed type Ia supernovae (glSNe Ia) are unique astronomical tools that can be used to study cosmological parameters, distributions of dark matter, the astrophysics of the supernovae, and the intervening lensing galaxies themselves. A small number of highly magnified glSNe Ia have been discovered by ground-based telescopes such as the Zwicky Transient Facility (ZTF), but simulations predict that a fainter, undetected population may also exist. We present a systematic search for glSNe Ia in the ZTF archive of alerts distributed from June 1 2019 to September 1 2022. Using the AMPEL platform, we developed a pipeline that distinguishes candidate glSNe Ia from other variable sources. Initial cuts were applied to the ZTF alert photometry (with constraints on the peak absolute magnitude and the distance to a catalogue-matched galaxy, as examples) before forced photometry was obtained for the remaining candidates. Additional cuts were applied to refine the candidates based on their light curve colours, lens galaxy colours, and the resulting parameters from fits to the SALT2 SN Ia template. The candidates were also cross-matched with the DESI spectroscopic catalogue. Seven transients were identified that passed all the cuts and had an associated galaxy DESI redshift, which we present as glSN Ia candidates. Although superluminous supernovae (SLSNe) cannot be fully rejected as contaminants, two events, ZTF19abpjicm and ZTF22aahmovu, are significantly different from typical SLSNe and their light curves can be modelled as two-image glSN Ia systems. From this two-image modelling, we estimate time delays of 22 ± 3 and 34 ± 1 days for the two events, respectively, which suggests that we have uncovered a population of glSNe Ia with longer time delays. The pipeline is efficient and sensitive enough to parse full alert streams. It is currently being applied to the live ZTF alert stream to identify and follow-up future candidates while active. This pipeline could be the foundation for glSNe Ia searches in future surveys, such as the Rubin Observatory Legacy Survey of Space and Time.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Impact of in situ nuclear networks and atomic opacities on neutron star merger ejecta dynamics, nucleosynthesis, and kilonovae

Context. Binary neutron star merger (BNSM) ejecta are key sites of rapid neutron capture (r-process) nucleosynthesis and they produce kilonovae powered by the radioactive decay of freshly synthesized nuclei. Modeling their evolution requires multi-physics simulations involving hydrodynamics, nuclear reactions, and radiative processes. The impact of nuclear burning and atomic opacity is poorly understood and often treated with simplified prescriptions. Aims. We systematically investigate different treatments of nuclear heating, particle thermalization, and atomic opacities in radiation-hydrodynamics simulations of BNSM ejecta and kilonova light curves. Methods. Ejecta profiles from long-term numerical-relativity simulations of asymmetric neutron star binaries with a massive neutron star remnant were evolved to ∼30 days using a 2D ray-by-ray approach. We compared simplified heating-rate and thermalization prescriptions with in situ Nuclear reaction Network (NN) calculations that track nuclear energy deposition and include a composition-dependent thermalization scheme. We also contrasted various gray opacity models with a frequency-dependent treatment based on atomic calculations. Results. Coupling NN and hydrodynamics significantly affects nucleosynthesis and kilonova emission. Assuming homologous expansion alters abundance evolution and produces a narrower, less populated second r-process peak and a third peak shifted to higher mass numbers. The back-reaction of nuclear heating affects the temperature evolution enough to delay and redden the early (t∼ hours) kilonova peaks. A constant thermalization efficiency underestimates and reddens the early emission while overestimating the late-time luminosity compared to the composition-dependent treatment. Analytical opacity prescriptions yield a more extended, colder photosphere, resulting in dimmer, redder kilonovae at early times (t≲ hour), while the delayed recession of the photosphere prolongs the red emission at t ≳ 5 days. Conclusions. Coupling hydrodynamics to an in situ NN is crucial for reliable nucleosynthesis and kilonova predictions. Resolving the first several hundred milliseconds of the hydrodynamics is essential for robust nucleosynthesis calculations. Composition-dependent thermalization and frequency-dependent, atomic-physics-based opacities are needed to accurately capture the temperature evolution of the ejecta and the brightness and color evolution of the kilonova. Calibrated analytic nuclear-power fits with simplified thermalization and opacity prescriptions can still reproduce the density and temperature evolution of the ejecta.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Godiva IV central cavity neutron environment characterization with threshold neutron detectors

Godiva IV is a cylindrical fast burst reactor comprised of approximately 65 kg of highly enriched uranium that is operated by Los Alamos National Laboratory and sited at the National Criticality Experiments Research Center at the Nevada National Security Site in Nevada in the United States. Godiva IV is typically operated at delayed critical and in the regime spanning from sub-prompt to super-prompt bursts. Godiva IV is used for sample irradiations, criticality safety demonstrations, dosimetry studies, and for studying super-prompt behavior. In preparation for both an upcoming experiment to reduce uncertainties in the prompt fission spectrum for 235U using threshold neutron detectors, and for future research using Godiva IV, it was desired to exercise the process of the selection of threshold neutron detectors/activation foils, radiation metrology, and the subsequent adjustment of the neutron spectrum. For this exercise, nine high purity threshold neutron detectors/activation foils were irradiated in a Godiva IV burst. The foils were then analyzed using a high-purity germanium detector in the NCERC counting laboratory to determine end of irradiation specific activities for available IRDFF-II reactions. This work summarizes the Godiva IV foil irradiation, radiation metrology results, and adjusted neutron spectrum. The results of this exercise ultimately characterized the neutron environment inside the sample irradiation cavity inside Godiva IV to a higher degree than previously performed, informed decisions for the upcoming larger scale experiment, and will inform future neutron spectrum characterizations at NCERC.

Whitman, Nicholas H.↗
DOE OSTI2024

Radiation characterization summary for the WSMR fast burst reactor environment at the 6-inch location

The characterization of the neutron, prompt gamma-ray, and delayed gamma-ray radiation fields for the White Sands Missile Range (WSMR) Fast Burst Reactor, also known as molybdenum-alloy Godiva (Molly-G) has been assessed at the 6-inch irradiation location. The neutron energy spectra, uncertainties, and common radiation metrics are presented. Code-dependent recommended constants are given to facilitate the conversion of various dosimetry readings into radiation metrics desired by experimenters. The Molly-G core was designed and configured similarly to Godiva II, as an unreflected, unmoderated, cylindrical annulus of uranium-molybdenum-alloy fuel with molybdenum loading of 10%. At the 6-inch position, the axial fluence maximum is about 2.4×10 13 n/cm 2 per MJ of reactor energy; about 0.1% of the neutron fluence is below 1 keV and 96% is above 100 keV. The 1-MeV Damage-Equivalent Silicon (DES) fluence is estimated at 2.2×10 13 n/cm 2 per MJ of reactor energy. The prompt gamma-ray dose is roughly 2.5E+03 rad(Si) per MJ and the delayed gamma-ray dose is about 1.3E+03 rad(Si) per MJ.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Fission Product Yield Modeling and Evaluation

Although independent and cumulative fission product yields have been a part of evaluated libraries for decades, there have been few updates over the years. The fission product yield sub-library in the ENDF/B-VIII.0 library is still largely based on the evaluation of England and Rider from the mid-90’s, with only more recent updates to the energy dependence of 239 Pu below 2 MeV and fixes to isomeric states and missing fission products. Over the past several years, there have been a wealth of new measurements of independent and cumulative fission product yields, particularly those with short half-lives, and there have been significant improvements in the modeling of prompt and delayed fission observables. Here, we describe recent progress in the improvement of fission product yield calculations, using the BeoH code and the underlying Hauser Fesh-bach Fission Fragment Decay (HF 3 D) model, developed at Los Alamos National Laboratory. We will describe our recent calculations for consistent prompt and delayed fission observables for major and minor actinides, including new work investigating isomeric ratios. We will detail the ongoing evaluation process for energy-dependent fission product yields from thermal up to 20 MeV incident neutron energy and some validation work that has been performed for these new fission product yield calculations. Additionally, we will discuss future perspectives of this work, highlighting the need for additional data.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2023

Effect of Interlayer Time-Lapse and Workability Retention on Printed Concrete Performance

The rapid advancement of additive manufacturing technologies for concrete construction requires further understanding of material performance and its relationship with print parameters such as interlayer time-lapse and workability retention during the print. Here this study addresses the effects of the time delay between consecutive extruded layers on the mechanical performance of printed concrete using a mix designed by Quikrete. A series of specimens were prepared with printing delays of 10, 15, 30, and 60 min. This work correlates the change in fracture properties, mechanical performance, and workability retention with the interlayer time-lapse between two consecutive concrete layers. Interlayer time-lapse is defined as the time difference in printing of two consequent layers of concrete. It affects individual properties differently based on the loading direction and test types, but it is consistent in terms of interlayer performance. The understanding of the effect of interlayer time-lapse on the fracture properties between two consecutive printed layers fills the knowledge gaps in printed concrete research. Therefore, this study can help researchers perform required optimization and safely estimate the performance of printed concrete.

3D printing↗
DOE OSTI2024

Simulation Evaluation of a Large-Scale Implementation of Virtual-Phase Link-Based Model Predictive Control

Traffic congestion is a serious problem in the US, and traffic signal control is one of the effective solutions to congestion. Previous research on model predictive control (MPC)-based traffic signal control showed substantial benefits over conventional methods. This study focused on implementing MPC over a large-scale network with complex intersections and the impact of cycle length, network size, and imperfect state estimation on performances. This study implemented a virtual phase link (VPL)-based model predictive control method which used the number of vehicles in each VPL as input state variables and was suitable for National Electrical Manufacturing Association (NEMA) ring-barrier control. To test the impact of network size, the performance of distributed MPC (36 intersections in the network are divided into five subnetworks) was compared with that of MPC over the full network for a set of cycle lengths. To test the impact of imperfect state estimation, we synthetically infused estimation error and developed two scenarios, MPC-error and MPC-error narrow, which had higher and lower estimation errors, respectively. The performance of these MPC methods was compared with that of the existing time-of-day (TOD) method and an offline method that used Webster's method for split and MULTIBAND for cycle length and offset optimization. Trajectory and linkwise signal performance measures were collected from the simulation to evaluate performance. The distributed MPC method with perfect state estimation had the lowest delay and highest energy efficiency of all the methods. The performance of MPC decreased as the prediction inaccuracy increased. MPC-error had 7% and 11% more delay than MPC-error narrow in the morning and evening peaks, respectively. Overall, simulation results suggest that even with imperfect state estimation, MPC methods will outperform offline methods significantly.

large-scale simulation↗
DOE OSTI2023

Experimental and modelling study of the effect of pre-shock duration on the double shock initiation response of PBX 9501

Here, a series of double shock initiation gas-gun experiments have been performed on PBX 9501 (95% weight HMX, 5% binder) in which the input conditions were nominally the same, but the time delay between the two shocks was explicitly varied. The impact conditions generated pre- and main shock pressures of 2.9 and 6.2 GPa respectively, with time delays between them ranging from 0.56 to 1.10 µs. This resulted in different levels of reaction behind the pre-shock prior to the main shock traversing the explosive samples, with the growth of reaction monitored using embedded particle velocity and shock tracker gauges. Simulated results from three reactive burn models (CREST, AWSD and SURF) are compared with the measured data to assess their ability to predict the response of PBX 9501 under such double shock conditions. The described experiments add to the body of evidence to help improve our understanding of the double shock initiation response of explosives, and the data obtained provide an excellent test for reactive burn models.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Non-thermal structural transformation of diamond driven by x-rays

Intense x-ray pulses can cause the non-thermal structural transformation of diamond. At the SACLA XFEL facility, pump x-ray pulses triggered this phase transition, and probe x-ray pulses produced diffraction patterns. Time delays were observed from 0 to 250 fs, and the x-ray dose varied from 0.9 to 8.0 eV/atom. The intensity of the (111), (220), and (311) diffraction peaks decreased with time, indicating a disordering of the crystal lattice. From a Debye–Waller analysis, the rms atomic displacements perpendicular to the (111) planes were observed to be significantly larger than those perpendicular to the (220) or (311) planes. At a long time delay of 33 ms, graphite (002) diffraction indicates that graphitization did occur above a threshold dose of 1.2 eV/atom. These experimental results are in qualitative agreement with XTANT+ simulations using a hybrid model based on density-functional tight-binding molecular dynamics.

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

Experimental parameters, combined dynamics, and nonlinearity of a magnonic-opto-electronic oscillator (MOEO)

We report the construction and characterization of a comprehensive magnonic-opto-electronic oscillator (MOEO) system based on 1550-nm photonics and yttrium iron garnet (YIG) magnonics. The system exhibits a rich and synergistic parameter space because of the ability to control individual photonic, electronic, and magnonic components. Taking advantage of the spin wave dispersion of YIG, the frequency self-generation as well as the related nonlinear processes becomes sensitive to the external magnetic field. Besides being known as a band-pass filter and a delay element, the YIG delay line possesses spin wave modes that can be controlled to mix with the optoelectronic modes to generate higher-order harmonic beating modes. With the high sensitivity and external tunability, the MOEO system may find usefulness in sensing applications in magnetism and spintronics beyond optoelectronics and photonics.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Understanding supercooling mechanism in sodium sulfate decahydrate phase-change material

Salt hydrate-based phase-change materials are considered promising for future heat storage applications in residential heating/cooling systems. Smooth phase transition from the liquid to solid phase and vice versa is essential for effective heat exchanger; however, supercooling in salt hydrates delays the onset of liquid–solid phase transition. We investigate the molecular level mechanism of supercooling in sodium sulfate decahydrate (SSD). SSD is a complex salt hydrate whose properties are governed by electrostatic forces that include pure Coulombic interactions as well as hydrogen bonds. Experimentally, we examine the importance of a nucleator in reducing supercooling temperatures. We investigated the effect of various mass concentrations of a borax nucleator on a decrease of supercooling temperatures. Molecular dynamics simulation techniques are used to obtain a basic understanding of supercooling in SSD. We observe that by introducing borax as a nucleator, there is a decrease in the supercooling temperature before nucleation. Our molecular dynamics simulations show that long-range electrostatics between sodium and sulfate ion pairs and that with polar water molecules is responsible for delayed nucleation in SSD that results in supercooling, and also, dynamics of charged molecules slows down. The lack of crystallization leads to amorphous structures in supercooled SSD.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Advanced analysis of laser-driven pulsed magnetic diffusion based on quantum molecular dynamics simulation

Magnetic diffusion plays an important role in inertial confinement fusion with strong magnetic fields. In this paper, we improve a previous analysis of the generation and diffusion of the magnetic field [Morita et al., Phys. Plasmas 25, 094505 (2018)]. For the generation process, we calculate the temporal evolution of the coil current using a self-consistent circuit model. The results show that the peak of the calculated magnetic field is delayed by 1.2 ns compared with that of the incident laser pulse. For the diffusion process, we evaluate the electrical conductivity of warm dense gold over a wide temperature range (300 K–100 eV) by combining the Kubo–Greenwood formula based on a quantum molecular dynamics simulation with the modified Spitzer model. Our simulation shows that the maximum magnetic field (530 T) that penetrates the cone is delayed by 2.5 ns compared with the laser peak. This result is consistent with experiments [Sakata et al., Nat. Commun. 9, 3937 (2018)] that showed that applying a strong magnetic field improved the heating efficiency of fusion fuel.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗