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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Forward-Looking State-of-the-Art Review on Earned Value Management Systems: The Disconnect between Academia and Industry

Earned value management (EVM) is a project management approach that can enhance the probability of project success. It is applied widely across different industry sectors (e.g., energy, aerospace, construction, defense, and manufacturing), generally through the use of an earned value management system (EVMS). A holistic and up-to-date literature review on EVM and EVMS does not exist. A literature review can provide a comprehensive perspective on the topic, identifying and summarizing the existing body of knowledge, as a foundation to advance the state of practice of EVM/EVMS. Therefore, the objective of this paper is to investigate the EVM/EVMS state of the art by critically reviewing academic and industry publications, with a specific focus on the maturity of EVMS and the environment surrounding its implementation. By performing a systematic literature review, the authors identified 600 publications since the inception of the EVM concept in 1962, and then narrowed down this list to 160 relevant publications from the last decade for closer review. The findings include the discovery of eight emergent themes. Of these themes, “forecasting/prediction” constitutes the largest portion of the recent literature, followed by “application of EVMS.” One interesting finding is that EVMS maturity, although being a critical topic, is only discussed in one publication. Publications focused on EVM/EVMS have increased in the last decade and significant differences were found between academia and industry literature in terms of the limitations and extensions of EVM/EVMS, EVMS environment, and compliance. A key finding is that designing a reliable EVMS should combine both technical and social aspects of implementation. This forward-looking paper provides a state-of-the-art review while highlighting gaps in the existing EVM/EVMS body of knowledge and introducing new perspectives to support EVMS research and application.

42 ENGINEERING↗
DOE OSTI2024

Analysis of Automated Transit Network Systems with Battery-Electric Vehicles in Automated Mobility Districts: Preprint

The paper provides an overview of the insights and findings of the National Renewable Energy Laboratory's (NREL) ongoing research on the implementation of automated mobility districts (AMDs). AMD is a term coined by NREL to describe a geographically defined district or major activity center located in a dense urban setting with mobility applications provided by automated/autonomous vehicle (AV) systems spanning internal circulation and first-mile/last-mile connections to regional transportation hubs. Research over the past five years has focused on understanding the evolution of AMDs, beginning with demonstrations of automated shuttles prior to the pandemic, to more integrated on-demand mobility systems currently in initial stages of deployment. Initial insights and findings from earlier studies include the need for designation of a "jurisdiction having authority," a clear vision of a complete system to provide end-to-end mobility services, and the requisite intelligent infrastructure to complement AV technology. NREL's most recent Phase III research investigates station boarding/alighting (curb) issues, the full electrification of fleets, and the need for a systems engineering methodology (SEM) to properly analyze the complexities resulting from the convergence of automation, on-demand mobility, and electrification of the transit systems within the AMD. The paper reviews the findings of AMD research conducted during Phase I, II, and III, with special emphasis on Phase III results with respect to a descriptive example of the proposed SEM when a "digital twin" analytical model is used to simulate the transport fleet's battery-electric vehicle miles of travel and associated duty cycles through a rigorous analytical assessment with a comprehensive modeling process.

ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2020

Matching Crystal Structures Atom-to-Atom

Finding an optimal match between two different crystal structures underpins many important materials science problems, including describing solid-solid phase transitions and developing models for interface and grain boundary structures. Here, we formulate the matching of crystals as an optimization problem where the goal is to find the alignment and the atom-to-atom map that minimize a given cost function such as the Euclidean distance between the atoms. We construct an algorithm that directly solves this problem for large finite portions of the crystals and retrieves the periodicity of the match subsequently. We demonstrate its capacity to describe transformation pathways between known polymorphs and to reproduce experimentally realized structures of semi-coherent interfaces. Additionally, from our findings, we define a rigorous metric for measuring distances between crystal structures that can be used to properly quantify their geometric (Euclidean) closeness.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Andreev reflection between aluminum and graphene across van der Waals barriers

We present planar aluminum superconductor–graphene junctions whose hybrid interface is engineered for couplings ranging from tunneling to the strongly coupled regime by employing an atomically thin van der Waals tunneling barrier. Without the vdW barrier, we find Al makes strongly coupled contacts with the fully proximities graphene channel underneath. Using a large band gap hexagonal boron nitride (hBN) barrier, we find the junctions always remain in the weak coupling regime, exhibiting tunneling characteristics. Using monolayer semi-conducting transition metal dichalcogenides (TMDs) such as MoS2, we realize intermediate coupling with enhanced junction conductance due to the Andreev process. In this intermediate regime, we find that junction resistance changes in discrete steps when sweeping a perpendicular magnetic field. The period of the resistance steps in the magnetic field is inversely proportional to the junction area, suggesting the physical origin of our observations is due to magnetic-field-induced vortex formation in the planar junction.

Physics↗
DOE OSTI2020

Isoenergetic two-photon excitation enhances solvent-to-solute excited-state proton transfer

Two-photon excitation (TPE) is an attractive means for controlling chemistry in both space and time. Since isoenergetic one- and twophoton excitations (OPE and TPE) in non-centrosymmetric molecules are allowed to reach the same excited state, it is usually assumed that they produce similar excited-state reactivity. We compare the solvent-to-solute excited-state proton transfer of the super photobase FR0-SB following isoenergetic OPE and TPE. We find up to 62% increased reactivity following TPE compared to OPE. From steady-state spectroscopy, we rule out the involvement of different excited states and find that OPE and TPE spectra are identical in non-polar solvents but not in polar ones. We propose that differences in the matrix elements that contribute to the two-photon absorption cross sections lead to the observed enhanced isoenergetic reactivity, consistent with the predictions of our high-level coupledcluster-based computational protocol. We find that polar solvent configurations favor greater dipole moment change between ground and excited states, which enters the probability for TPE as the absolute value squared. This, in turn, causes a difference in the Franck– Condon region reached via TPE compared to OPE. We conclude that a new method has been found for controlling chemical reactivity via the matrix elements that affect two-photon cross sections, which may be of great utility for spatial and temporal precision chemistry.

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

Experimental equation of state of 11 lanthanide nitrides (NdN to LuN) and pressure induced phase transitions in NdN, SmN, EuN, and GdN

Through an extensive data analysis of powder X-ray diffraction data obtained at pressures up to at least 78 GPa, we report the experimental equations of state for all lanthanide nitrides between NdN and LuN, excluding the radioactive Pm. By fitting the obtained unit cell volumes as a function of pressure with the third order Birch–Murnaghan equation of state, we find that the bulk modulus increases with an increasing lanthanide number from K 0 = 146(12) GPa for NdN to 182(7) GPa in EuN. Hereafter, the bulk modulus reaches a plateau for the rest of the series except for TmN which has a lower bulk modulus. We find that the first derivative of the bulk modulus is around 4 for all compounds except TbN, which displays a significantly different compression behavior. In addition, we find a B1 to B10 pressure-induced phase transition in NdN, SmN, EuN, and GdN at increasingly higher pressures. In fact, we observe that the onset pressure of the phase transition increases linearly with Ln atomic number. From TbN and onwards, we do not observe any sign of a B1 to B10 transition indicating that the transition pressure exceeds the studied pressure range. Therefore, we believe that, for the heavier lanthanides, the linear relationship between the onset pressure and the lanthanide number does not hold and even higher pressures are needed to observe the transition. This coherent study of the series of lanthanide nitrides offers a unique opportunity for benchmark studies of computational methods applied to compounds with 4f electrons.

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

Performance of microchannel plate based detectors for <25 keV x rays: Monte Carlo simulations and comparisons with experimental results

We present the results of Monte Carlo simulations of the microchannel plate (MCP) response to x rays in the 250 eV to 25 keV energy range as a function of both x-ray energy and impact angle and their comparisons with the experimental results from the X8A beamline at the National Synchrotron Light Source at Brookhaven National Laboratory. Incoming x rays interact with the lead glass of the microchannel plate, producing photoelectrons. Transport of the photoelectrons is neglected in this model, and it is assumed that photoelectrons deposit all their energy at the point they are created. This deposition leads to the generation of many secondary electrons, some fraction of which diffuse to the MCP pore surface where they can initiate secondary electron cascades in the pore under an external voltage bias. X-ray penetration through multiple MCP pore walls is increasingly important above 5 keV, and the effect of this penetration on MCP performance is studied. In agreement with past measurements, we find that the dependence of MCP sensitivity with angle relative to the pore bias changes from a cotangent dependence to angular independence and then proceeds to a secant dependence as the x-ray energy increases. We also find that with the increasing x-ray energy, the MCP gain sensitivity as a function of bias voltage decreases. The simulations also demonstrate that for x rays incident normal to the MCP surface, spatial resolution shows little dependence on the x-ray energy but degrades with the increasing x-ray energy as the angle of incidence relative to the surface normal increases. This agrees with experimental measurements. Simulation studies have also been completed for MCPs gated with a subnanosecond voltage pulse. In this work, we find that the optical gate profile width increases as the x-ray energy is increased above 5 keV, a consequence of increased x-ray penetration at energies >5 keV. Simulations of the pulsed dynamic range show that the dynamic range varies between ~100 and 1000 depending on x-ray energy and peak voltage.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Learning intermolecular forces at liquid–vapor interfaces

By adopting a perspective informed by contemporary liquid-state theory, we consider how to train an artificial neural network potential to describe inhomogeneous, disordered systems. Here, we find that neural network potentials based on local representations of atomic environments are capable of describing some properties of liquid-vapor interfaces but typically fail for properties that depend on unbalanced long-ranged interactions that build up in the presence of broken translation symmetry. These same interactions cancel in the translationally invariant bulk, allowing local neural network potentials to describe bulk properties correctly. By incorporating explicit models of the slowly varying long-ranged interactions and training neural networks only on the short-ranged components, we can arrive at potentials that robustly recover interfacial properties. We find that local neural network models can sometimes approximate a local molecular field potential to correct for the truncated interactions, but this behavior is variable and hard to learn. Generally, we find that models with explicit electrostatics are easier to train and have higher accuracy. We demonstrate this perspective in a simple model of an asymmetric dipolar fluid, where the exact long-ranged interaction is known, and in an ab initio water model, where it is approximated.

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

Effect of relative humidity on the nonlinear elastic response of granular media

We study the influence of relative humidity (RH) on the nonlinear elastic response of granular media. Previous work has shown that the nonlinear elastic response of consolidated granular media like rocks likely arises from two distinct mechanisms; however, we do not have a clear understanding of their physical origins at the microscopic scale. Here, we conduct dynamic acousto-elastic testing (DAET) on samples of glass beads under dry (~10%), ambient (~60%), and humid (~100%) conditions at room temperature and a constant static stress of 4 MPa. DAET allows us to retrieve the full nonlinear elastic response, including transient softening and hysteretic effects. We find that the elastic nonlinearity of humid samples is an order of magnitude larger than dry samples. Moreover, we find that all extracted nonlinear parameters increase with RH. This overall increase in nonlinearity is consistent with findings from previous studies and with the hypothesis that water adsorption on the grains makes the contact junctions weaker and prone to greater disturbances when subjected to dynamic stressing. Our results also suggest that, if indeed both mechanisms coexist, they are affected in a similar fashion in these glass bead samples and cannot be distinguished by varying RH.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Temperature distribution in a laser-heated diamond anvil cell as described by finite element analysis

Finite element analysis (FEA) is a powerful tool for numerically solving partial differential equations over complex geometries and is thus useful for analyzing heat transport in laser-heated diamond anvil cell (LHDAC) experiments. Our models expand on previously published simulations by calculating the volume-averaged temperatures of both the sample and insulation/pressure media under steady-state heating to determine the thermal pressure of the hot sample. Our goal is to produce an accurate relationship between the measured surface temperature of the absorbing sample and the temperature of the transparent insulating media, which is used to determine thermal pressure but susceptible to steep temperature gradients. We find that in doing so, our FEA models of temperature within the pressure/insulation media can differ from simplified estimates of temperature gradients by more than a factor of 2. We also explore temperature-dependent and temperature-independent thermal conductivity models and find that the volume-averaged temperatures differ by up to a factor of 1.3, forcing the predicted thermal pressures determined to also differ by up to a factor of 1.5 at a temperature of 2000 K at 50 GPa for neon. Higher temperatures exacerbate this difference. We also find that unintentional asymmetric sample insertion and sample heating, which are common in LHDAC experiments, do not have a first-order effect on volume-averaged temperatures. The FEA models, available in both Python and FlexPDE, are versatile across different sample geometries, materials, and heat source laser shapes.

Farah, Frederick↗
DOE OSTI2022

Effects of thin metal contacts on few-layer van der Waals ferrielectric CuInP 2 S 6

Out-of-plane polarized ferroelectric materials in a capacitive structure provide a key component for several technological applications. Furthermore, two-dimensional materials are expected to aid in the quest for both ultrathin and flexible electronics. Of the various two-dimensional ferroelectrics with out-of-plane polarization, CuInP 2 S 6 is special in that the Cu atoms are highly mobile and it has been shown to possess both low- and high-polarization states. Here, using density-functional-theory calculations, we explore the stabilization of the ferroelectric state for several prototypical metal contacts (Gr, Ni, Cu, Au, and Ag). In all cases, we find that the ferroelectric state can be stabilized at fewer layers than in the freestanding case. For all of the considered conventional metal contacts, we also find the existence of a quasi-ferroelectric state that stabilizes a polar phase for thicknesses greater than two layers of CIPS. In the cases of Au and Ag, interfacial alignment and strain can be used to stabilize ferroelectricity at the bilayer limit. Furthermore, we find that the strength of the interaction between the contact and CuInP 2 S 6 also leads to stabilization of the high-polarization state when ferroelectricity is stabilized. Lastly, energy-barrier calculations show that the system is still switchable in the presence of contact doping from the metal contacts.

2D materials↗
DOE OSTI2022

AlScO 3 perovskite—An ~8 eV bandgap oxide predicted to exhibit low small hole polaron ionization energies and p -type conductivity at elevated temperatures

Here, we investigate electronic structure and dopability of an ultrawide bandgap (UWBG) AlScO 3 perovskite, a known high-pressure and long-lived metastable oxide. From first-principles electronic structure calculations, HSE06(+G 0 W 0 ), we find this material to exhibit an indirect bandgap of around 8.0 eV. Defect calculations point to cation and oxygen vacancies as the dominant intrinsic point defects limiting extrinsic doping. While acceptor behaving Al and Sc vacancies prevent n-type doping, oxygen vacancies permit the Fermi energy to reach ~0.3 eV above the valence band maximum, rendering AlScO 3 p-type dopable. Furthermore, we find that both Mg and Zn could serve as extrinsic p-type dopants. Specifically, Mg is predicted to have achievable net acceptor concentrations of ~10 17 cm -3 with ionization energy of bound small hole polarons of ~0.49 eV and free ones below 0.1 eV. These values place AlScO 3 among the UWBG oxides with lowest bound small hole polaron ionization energies, which, as we find, is likely due to large ionic dielectric constant that correlates well with low hole polaron ionization energies across various UWBG oxides.

14 SOLAR ENERGY↗
DOE OSTI2023

Investigating boosted decision trees as a guide for inertial confinement fusion design

Inertial confined fusion experiments at the National Ignition Facility have recently entered a new regime approaching ignition. Improved modeling and exploration of the experimental parameter space were essential to deepening our understanding of the mechanisms that degrade and amplify the neutron yield. The growing prevalence of machine learning in fusion studies opens a new avenue for investigation. Here in this paper, we have applied the Gradient-Boosted Decision Tree machine-learning architecture to further explore the parameter space and find correlations with the neutron yield, a key performance indicator. We find reasonable agreement between the measured and predicted yield, with a mean absolute percentage error on a randomly assigned test set of 35.5%. This model finds the characteristics of the laser pulse to be the most influential in prediction, as well as the hohlraum laser entrance hole diameter and an enhanced capsule fabrication technique. We used the trained model to scan over the design space of experiments from three different campaigns to evaluate the potential of this technique to provide design changes that could improve the resulting neutron yield. While these data-driven model cannot predict ignition without examples of ignited shots in the training set, it can be used to indicate that an unseen shot design will at least be in the upper range of previously observed neutron yields.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

X-ray nano-imaging of defects in thin film catalysts via cluster analysis

Functional properties of transition-metal oxides strongly depend on crystallographic defects; crystallographic lattice deviations can affect ionic diffusion and adsorbate binding energies. Scanning x-ray nanodiffraction enables imaging of local structural distortions across an extended spatial region of thin samples. Yet, localized lattice distortions remain challenging to detect and localize using nanodiffraction, due to their weak diffuse scattering. Here, in this study, we apply an unsupervised machine learning clustering algorithm to isolate the low-intensity diffuse scattering in as-grown and alkaline-treated thin epitaxially strained SrIrO 3 films. We pinpoint the defect locations, find additional strain variation in the morphology of electrochemically cycled SrIrO 3 , and interpret the defect type by analyzing the diffraction profile through clustering. Our findings demonstrate the use of a machine learning clustering algorithm for identifying and characterizing hard-to-find crystallographic defects in thin films of electrocatalysts and highlight the potential to study electrochemical reactions at defect sites in operando experiments.

42 ENGINEERING↗
DOE OSTI2023

Effect of a redox-mediating ligand shell on photocatalysis by CdS quantum dots

Semiconductor quantum dots (QDs) are efficient organic photoredox catalysts due to their high extinction coefficients and easily tunable band edge potentials. Despite the majority of the surface being covered by ligands, our understanding of the effect of the ligand shell on organic photocatalysis is limited to steric effects. We hypothesize that we can increase the activity of QD photocatalysts by designing a ligand shell with targeted electronic properties, namely, redox-mediating ligands. Herein, we functionalize our QDs with hole-mediating ferrocene (Fc) derivative ligands and perform a reaction where the slow step is hole transfer from QD to substrate. Surprisingly, we find that a hole-shuttling Fc inhibits catalysis, but confers much greater stability to the catalyst by preventing a build-up of destructive holes. We also find that dynamically bound Fc ligands can promote catalysis by surface exchange and creation of a more permeable ligand shell. Finally, we find that trapping the electron on a ligand dramatically increases the rate of reaction. Furthermore, these results have major implications for understanding the rate-limiting processes for charge transfer from QDs and the role of the ligand shell in modulating it.

Chemistry↗
DOE OSTI2023

Correlations between asymmetric compression, burn amplification, and hot-spot velocities in inertial confinement fusion implosions

Here, this manuscript examines the correlations between the hot-spot velocity (an observable signature of residual kinetic energy), low-mode implosion asymmetries, and burn amplification in inertial confinement fusion implosions on the National Ignition Facility (NIF). Using a combination of two-dimensional axis-symmetric and three-dimensional radiation-hydrodynamic simulations coupled to neutronics, we find that for typical NIF implosions, the stagnation asymmetry multiplies the observed hot-spot velocity anywhere from 80% to 120%, while burn amplification always increases it. Additionally, we find stagnation asymmetry typically deflects the observed hot-spot flow. The two mechanisms (low-mode implosion asymmetries and burn amplification) can be decoupled, and application of a simple model to a database of cryogenic implosions on the NIF infers the total hot-spot velocity amplification. This finding modifies the interpretation of data collected from inertial confinement fusion experiments and impacts the magnitude and origin of low-mode asymmetries.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Melting curves of ice polymorphs in the vicinity of the liquid–liquid critical point

The possible existence of a liquid–liquid critical point in deeply supercooled water has been a subject of debate due to the challenges associated with providing definitive experimental evidence. The pioneering work by Mishima and Stanley [Nature 392, 164–168 (1998)] sought to shed light on this problem by studying the melting curves of different ice polymorphs and their metastable continuation in the vicinity of the expected liquid–liquid transition and its associated critical point. Based on the continuous or discontinuous changes in the slope of the melting curves, Mishima [Phys. Rev. Lett. 85, 334 (2000)] suggested that the liquid–liquid critical point lies between the melting curves of ice III and ice V. Herein we explore this conjecture using molecular dynamics simulations with a machine learning model based on ab initio quantum-mechanical calculations. We study the melting curves of ices III, IV, V, VI, and XIII and find that all of them are supercritical and do not intersect the liquid–liquid transition locus. We also find a pronounced, yet continuous, change in the slope of the melting lines upon crossing of the liquid locus of maximum compressibility. Finally, we analyze the literature in light of our findings and conclude that the scenario in which the melting curves are supercritical is favored by the most recent computational and experimental evidence. Although the preponderance of evidence is consistent with the existence of a second critical point in water, the behavior of ice polymorph melting lines does not provide strong evidence in support of this viewpoint, according to our calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Heat transport with a twist

Despite the desirability of polymers for use in many products due to their flexibility, light weight, and durability, their status as thermal insulators has precluded their use in applications where thermal conductors are required. However, recent results suggest that the thermal conductance of polymers can be enhanced and that their heat transport behaviors may be highly sensitive to nanoscale control. Here we use non-equilibrium molecular dynamics simulations to study the effect of mechanical twist on the steady-state thermal conductance across multi-stranded polyethylene wires. We find that a highly twisted double-helical polyethylene wire can display a thermal conductance up to three times that of its untwisted form, an effect which can be attributed to a structural transition in the strands of the double helix. We also find that in thicker wires composed of many parallel strands, adding just one twist can increase its thermal conductance by over 30%. However, we find that unlike stretching a polymer wire, which causes a monotonic increase in thermal conductance, the effect of twist is highly non-monotonic, and certain amounts of twist can actually decrease the thermal conductance. Finally, we apply the Continuous Chirality Measure (CCM) in an attempt to explore the correlation between heat conductance and chirality. The CCM is found to correlate with twist as expected, but we attribute the observed heat transport behaviors to structural factors other than chirality.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗