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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Transitory Topochemical Tailoring of a van der Waals Superconductor

Topochemical intercalation is widely used to access metastable phases with novel electronic properties, but the reverse reaction (deintercalation) typically restores the original state, limiting practical use. Here, in this study, we present a topochemical approach that employs a sacrificial intercalant that thermally decomposes to irreversibly lock in the new electronic state. Using 2-aminobutane as the sacrificial intercalant, we convert the van der Waals (vdW) material 1T-TiSe 2 into a superconductor and the vdW superconductor 2H-NbSe 2 into a nonsuperconducting metal, while preserving the ability to exfoliate the resulting crystals. We find that this transitory intercalation increases the electron density in both materials and partially suppresses the CDW in TiSe 2 . By tuning the thermolysis temperature, we can systematically vary the carrier density in TiSe 2 , enabling us to map its phase diagram. The superconductivity in TiSe 2 is retained in exfoliated flakes, although with a lower critical temperature. This transitory topochemical strategy enables access to new electronic states with precisely tuned carrier densities that are otherwise inaccessible through direct solid-state synthesis.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Relevance of E × B drifts for particle and heat transport in divertors

Radial electric fields up to ~4 kV m –1 are observed in the boundary between the private flux region (PFR) and the scrape-off layer (SOL) driving E × B drifts between the inner and outer targets at speeds up to 2.8 km s –1 in the Tokamak à configuration variable divertor. The resulting E × B fluxes, located in a narrow region ($\Delta {\rho _\Psi } < 0.012$ in normalized radius or $\Delta $ R – R sep <4 mm mapped to the outer midplane) are equivalent to around 20% of the total heat and particle flux to the divertor targets (inner + outer). At the peak E r , the E × B poloidal transport is equivalent to parallel flows with M ∥ ~ 3. In the snowflake divertor with a second X-point in the outer SOL, the drifts in the PFR-SOL boundary were equivalent to around 30% of the total heat and particle flux to the divertor targets and cover a region ~50% wider than in the single null ($\Delta {\rho _\Psi }$ ~ 0.018, $\Delta $R – R sep ~ 6 mm). Furthermore, the location of the PFR-SOL boundary drift shifts radially in the E ∥ × B direction when reversing the toroidal field direction. Peaks in density and electron pressure have been identified near the primary X-point along with large gradients in density, temperature, and potential, the latter resulting in a local electric field ~2.7 kV m –1 which drives a drift (1.9 km s –1 ) upwards towards the closed flux surfaces. Floating potential (V f ) magnitudes up to 75 V (~2 kT e ) were measured, indicating that V f and parallel currents should not be neglected when estimating plasma potential.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

The spatial and temporal evolution of the Portland and Tualatin forearc basins, Oregon, USA

The Portland and Tualatin basins are part of the Salish-Puget-Willamette Lowland, a 900-km-long, forearc depression lying between the volcanic arc and the Coast Ranges of the Cascadia convergent margin. Such inland seaways are characteristic of warm, young slab subduction. We analyzed the basins to better understand their evolution and relation to Coast Range history and to provide an improved tectonic framework for the Portland metropolitan area. We model three key horizons in the basins: (1) the top of the Columbia River Basalt Group (CRBG), (2) the bottom of the CRBG, and (3) the top of Eocene basement. Isochore maps constrain basin depocenters during (1) Pleistocene to mid-Miocene time (0–15 Ma), (2) CRBG (15.5–16.5 Ma), and (3) early Miocene to late Eocene (ca. 17–35 Ma) time. Results show that the Portland and Tualatin basins have distinct mid-Miocene to Quaternary depocenters but were one continuous basin from the Eocene until mid-Miocene time. A NW-striking gravity low coincident with the NW-striking, fault-bounded Portland Hills anticline is interpreted as an older graben coincident with observed thickening of CRBG flows and underlying sedimentary rocks. Neogene transpression in the forearc structurally inverted the Sylvan-Oatfield and Portland Hills normal faults as high-angle dextral-reverse faults, separating the Portland and Tualatin basins. An eastward shift of the forearc basin depocenter and ten-fold decrease in accommodation space provide temporal constraints on the emergence of the Coast Range to the west. Clockwise rotation and northward transport of the forearc is deforming the basins and producing local earthquakes beneath the metropolitan area.

15 GEOTHERMAL ENERGY↗
DOE OSTI2022

Cation reordering instead of phase transitions: Origins and implications of contrasting lithiation mechanisms in 1D ζ- and 2D α-V 2 O 5

Substantial improvements in cycle life, rate performance, accessible voltage, and reversible capacity are required to realize the promise of Li-ion batteries in full measure. Here, we have examined insertion electrodes of the same composition (V 2 O 5 ) prepared according to the same electrode specifications and comprising particles with similar dimensions and geometries that differ only in terms of their atomic connectivity and crystal structure, specifically two-dimensional (2D) layered α-V 2 O 5 that crystallizes in an orthorhombic space group and one-dimensional (1D) tunnel-structured ζ-V 2 O 5 crystallized in a monoclinic space group. By using particles of similar dimensions, we have disentangled the role of specific structural motifs and atomistic diffusion pathways in affecting electrochemical performance by mapping the dynamical evolution of lithiation-induced structural modifications using ex situ scanning transmission X-ray microscopy, operando synchrotron X-ray diffraction measurements, and phase-field modeling. We find the operation of sharply divergent mechanisms to accommodate increasing concentrations of Li-ions: a series of distortive phase transformations that result in puckering and expansion of interlayer spacing in layered α-V 2 O 5 , as compared with cation reordering along interstitial sites in tunnel-structured ζ-V 2 O 5 . By alleviating distortive phase transformations, the ζ-V 2 O 5 cathode shows reduced voltage hysteresis, increased Li-ion diffusivity, alleviation of stress gradients, and improved capacity retention. The findings demonstrate that alternative lithiation mechanisms can be accessed in metastable compounds by dint of their reconfigured atomic connectivity and can unlock substantially improved electrochemical performance not accessible in the thermodynamically stable phase.

25 ENERGY STORAGE↗
DOE OSTI2023

Simultaneous bright- and dark-field X-ray microscopy at X-ray free electron lasers

Abstract The structures, strain fields, and defect distributions in solid materials underlie the mechanical and physical properties across numerous applications. Many modern microstructural microscopy tools characterize crystal grains, domains and defects required to map lattice distortions or deformation, but are limited to studies of the (near) surface. Generally speaking, such tools cannot probe the structural dynamics in a way that is representative of bulk behavior. Synchrotron X-ray diffraction based imaging has long mapped the deeply embedded structural elements, and with enhanced resolution, dark field X-ray microscopy (DFXM) can now map those features with the requisite nm-resolution. However, these techniques still suffer from the required integration times due to limitations from the source and optics. This work extends DFXM to X-ray free electron lasers, showing how the $$10^{12}$$ 10 12 photons per pulse available at these sources offer structural characterization down to 100 fs resolution (orders of magnitude faster than current synchrotron images). We introduce the XFEL DFXM setup with simultaneous bright field microscopy to probe density changes within the same volume. This work presents a comprehensive guide to the multi-modal ultrafast high-resolution X-ray microscope that we constructed and tested at two XFELs, and shows initial data demonstrating two timing strategies to study associated reversible or irreversible lattice dynamics.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Local electric field measurement in GaN diodes by exciton Franz–Keldysh photocurrent spectroscopy

The eXciton Franz–Keldysh (XFK) effect is observed in GaN p–n junction diodes via the spectral variation of photocurrent responsivity data that redshift and broaden with increasing reverse bias. Photocurrent spectra are quantitatively fit over a broad photon energy range to an XFK model using only a single fit parameter that determines the line shape and the local bias (V l ), uniquely determining the local electric field maximum and depletion widths. As expected, the spectrally determined values of V l vary linearly with the applied bias (V) and reveal a large reduction in the local electric field due to electrostatic non-uniformity. The built-in bias (V bi ) is estimated by extrapolating V l at V=0, which, when compared with independent C-V measurements, indicates an overall ±0.31 V accuracy of V l . This demonstrates sub-bandgap photocurrent spectroscopy as a local probe of electric field in wide bandgap diodes that can be used to map out regions of device breakdown (hot spots) for improving electrostatic design of high-voltage devices.

42 ENGINEERING↗
DOE OSTI2026

Scalable Layer-by-Layer Electrospray-Assisted Interfacial Polymerization: Enabling Large-Area Polyamide Membrane Fabrication

Layer-by-layer electrospray-assisted interfacial polymerization (LBL-EAIP) has recently been proposed as an alternative approach for fabricating polyamide membranes with precisely controlled thickness and polymerization degree, showing great potential for reverse osmosis (RO) membrane synthesis. In this article, we report a scale-up strategy for LBL-EAIP to enable its practical application in RO membrane manufacturing. A multi-jet electrospray apparatus was developed, and the device configuration and process parameters were carefully adjusted to produce polyamide-on-polyethersulfone thin film composite (TFC) membranes with consistently high salt rejection and water permeance across the membrane area. Specifically, an average 97.1% NaCl rejection from a 2000 ppm NaCl feed was achieved with an area-to-area deviation of 1%, along with a deionized water permeance of 0.90 ± 0.11 LMH/bar at 15 bar feed pressure. In addition, a Fourier-transform infrared spectroscopy (FTIR)-based analytical method was developed for semi-quantitative assessment of membrane thickness and compositional uniformity, enabling rapid mapping of film microstructure and chemical variations. This work provides a pathway to scale up LBL-EAIP technology, bridging the gap between laboratory-scale innovation and industrial-scale manufacturing.

Feng, Yue (ORCID:0000000221343980)↗
DOE OSTI2024

HERO WEC V1.0 2024 - WEC-Sim Detailed Simulation Runs and Summary Data

This dataset includes results from simulations of NREL's hydraulic and electric reverse osmosis wave energy converter (HEREO WEC). Simulation runs include 135 wave cases that were based on the updated WEC-Sim model, which is linked below. The data represented in this repository is based on an updated WEC-Sim model using laboratory data to tune and refine the original WEC-Sim model for the V1.0 HERO WEC. The 135 wave cases represent waves with the following wave height and wave period ranges: - Significant Wave Height: 0.25 - 3.75m in 0.25m increments - Wave Period: 5 - 13 sec in 1 sec increments Each run was simulated using a Pierson-Moskowitz irregular wave spectrum with a 100 second ramp time, a total simulation time of 3,100 seconds, and a simulation time-step of 0.005s. A reference table has been included to map each multi condition run (MCR) case with each wave condition. Summary data set includes a spreadsheet and image files with matrices that are associated with data from simulation runs. All matrices cover the same significant wave height and wave periods from the simulation runs, in the same increments. The following matrices are included: - Power Abs: The average absorbed power from the WEC (calculated from anchor reaction force and heave velocity) - Power Hyd: The average hydraulic power output at pump (calculated from pump output flow and pressure) - Power - Hyd ROi: The average hydraulic power measured at the RO system inlet (calculated from RO system pressure and flow (pre-accumulator)) - Flow - Pump out: The average flowrate measured at the pump outlet - Flow - Perm: The average permeate (clean water) production - Flow - RO (pre): The average flowrate measured at the inlet of the RO system before the accumulators - Flow - RO (post): The average flowrate measured after the accumulator bank in the RO system - Pressure - RO: The average pressure measured at the inlet of the RO system This data set has been developed by the National Renewable Energy Laboratory, operated by the Alliance for Sustainable Energy, LLC, for the U.S. Department of Energy (DOE) under Contract No. DE-AC36-08GO28308. Funding provided by the U.S. Department of Energy Office of Energy Efficiency and Renewable Energy Water Power Technologies Office.

16 TIDAL AND WAVE POWER↗
DOE OSTI2020

Redox Mechanism in Na-Ion Battery Cathodes Probed by Advanced Soft X-Ray Spectroscopy

A Na-ion battery (NIB) device is a promising solution for mid-/large-scale energy storage, with the advantages of material abundance, low cost, and environmental benignity. To improve the NIB capacity and retainability, extensive efforts have been put into the developments of NIB electrode materials. The redox activities of the transition metal (TM)-based NIB electrodes are critical in defining the capacity and stability. Here, we provide a comprehensive review on recent studies of the redox mechanisms of NIB cathodes through synchrotron-based soft X-ray absorption spectroscopy (sXAS) and mapping of resonant inelastic X-ray scattering (mRIXS). These soft X-ray techniques are direct and effective tools to fingerprint the TM-3d and O-p states with both bulk and surface sensitivities. Particularly, 3d TM L-edge sXAS has been used to quantify the cationic redox contributions to the electrochemical property; however, it suffers from lineshape distortion for the bulk sensitive signals in some scenarios. With the new dimension of information along the emitted photon energy, mRIXS can address the distortion issue of in TM-L sXAS; moreover, it also breaks through the limitation of conventional sXAS on detecting unconventional TM and O states, e.g., Mn(I) in NIB anode and oxidized oxygen in NIB cathodes. The mRIXS fingerprint of the oxidized oxygen state enables the detection of the reversibility of the oxygen redox reaction through the evolution of feature intensity upon electrochemical cycling and thus clarifies various misunderstandings in our conventional wisdom. We conclude that, with mRIXS established as a powerful tool, its potential and power will continue to be explored for characterizing novel chemical states in NIB electrodes.

25 ENERGY STORAGE↗
DOE OSTI2026

Equilibrium spin polarization arising from chirality

Chirality-induced spin selectivity (CISS) describes how chiral molecules and materials generate spin polarization even at thermal equilibrium. This observation has challenged established principles of microscopic reversibility and Onsager reciprocity. We resolve this paradox by formulating a pseudo-Hermitian quantum framework that separates thermodynamic equilibrium from time-reversal symmetry. Within this approach, structural chirality and electron correlations, irrespective of their microscopic origin, are sufficient to produce CISS observables. Chirality enters through a non-local metric η that couples spin and spatial motion, leading to real spectra, unitary evolution, and thermodynamic consistency. The framework predicts a chirality-induced spin magnetic ordering characterized by a spin-displacement order, which reconciles equilibrium spin polarization with detailed balance and explains the persistence of CISS in materials composed of light elements. We derive generalized Onsager-Casimir relations that respect the observed CISS symmetry, i.e., parity $(\mathscr{P})$-odd and time-reversal $(\mathscr{T})$-odd, but exhibiting $\mathscr{PT}$-even symmetry. This approach establishes a coherent foundation for equilibrium CISS and provides a route to link chemical chirality with measurable spin-to-charge conversion effects.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Effect of surface disorder on the chiral surface states of a three-dimensional quantum Hall system

We investigate the effect of surface disorder on the chiral surface states of a three-dimensional quantum Hall system. Utilizing a transfer-matrix method, we find that the localization length of the surface state along the magnetic field decreases with the surface disorder strength in the weak disorder regime but increases anomalously in the strong disorder regime. In the strong disorder regime, the surface states mainly locate at the first inward layer to avoid the strong disorder in the outmost layer. The anomalous increase of the localization length can be explained by an effective model, which maps the strong disorder on the surface layer to the weak disorder on the first inward layer. Our work demonstrates that surface disorder can be an effective way to control the transport behavior of the surface states along the magnetic field. We also investigate the effect of surface disorder on the full distribution of conductances P(g) of the surface states in the quasi-one-dimensional (1D) regime for various surface disorder strengths. In particular, we find that P(g) is Gaussian in the quasi-1D metal regime and log-normal in the quasi-1D insulator regime. In the crossover regime, P(g) exhibits highly nontrivial forms, whose shapes coincide with the results obtained from the Dorokhov-Mello-Pereyra-Kumar equation of a weakly disordered quasi-1D wire in the absence of time-reversal symmetry. Our results suggest that P(g) is fully determined by the average conductance, independent of the details of the system, in agreement with the single-parameter scaling hypothesis.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Nm-scale electrical resistance imaging on CdTe by scanning spreading resistance microscopy

Local resistance imaging can provide information on nm-scale carrier distribution in semiconductor devices. Scanning spreading resistance microscopy (SSRM), an atomic force microscopy-based nm-scale resistance mapping technique, has been developed for carrier delineation in Si microdevices. We report on the development and validation of SSRM on CdTe materials, by testing on molecular beam epitaxy (MBE) grown CdTe films. The probe/CdTe contact resistance was suppressed sufficiently below sample's spreading resistance by pressing the probe into the sample with ∼mN contact force and applying a large sample/probe forward bias voltage (V s ), which was understood by analyzing current-voltage (I-V) involving a serially connected insulating top layer with underlying spreading resistance. The carrier concentration as deduced from the resistance measurement, using a single mobility value, is consistent with Hall measurement with a standard deviation of 14% based on a set of MBE films with carrier concentrations in the range of 10 15 –10 16 /cm 3 . The doping polarity was readily identified by flipping V s polarity, where the resistance with reverse V s is orders of magnitude larger than forward V s . While focusing on the SSRM technique validation, we also show an example on an As-doped Cd(Se,Te) polycrystalline thin film of a high-performance CdTe solar cell, which illustrates the local resistance nonuniformity with up to two orders of magnitude differences, indicating if local mobility is roughly constant, local carrier concentration can have significant nonuniformity.

14 SOLAR ENERGY↗
DOE OSTI2025

Quantum simulation of boson-related Hamiltonians: techniques, effective Hamiltonian construction, and error analysis

Elementary quantum mechanics proposes that a closed physical system consistently evolves in a reversible manner. However, control and readout necessitate the coupling of the quantum system to the external environment, subjecting it to relaxation and decoherence. Consequently, system-environment interactions are indispensable for simulating physically significant theories. A broad spectrum of physical systems in condensed-matter and high-energy physics, vibrational spectroscopy, and circuit and cavity QED necessitates the incorporation of bosonic degrees of freedom, such as phonons, photons, and gluons, into optimized fermion algorithms for near-future quantum simulations. In particular, when a quantum system is surrounded by an external environment, its basic physics can usually be simplified to a spin or fermionic system interacting with bosonic modes. Nevertheless, troublesome factors such as the magnitude of the bosonic degrees of freedom typically complicate the direct quantum simulation of these interacting models, necessitating the consideration of a comprehensive plan. This strategy should specifically include a suitable fermion/boson-to-qubit mapping scheme to encode sufficiently large yet manageable bosonic modes, and a method for truncating and/or downfolding the Hamiltonian to the defined subspace for performing an approximate but highly accurate simulation, guided by rigorous error analysis. In this pedagogical tutorial review, we aim to provide such an exhaustive strategy, focusing on encoding and simulating certain bosonic-related model Hamiltonians, inclusive of their static properties and time evolutions. Specifically, we emphasize two aspects: (1) the discussion of recently developed quantum algorithms for these interacting models and the construction of effective Hamiltonians, and (2) a detailed analysis regarding a tightened error bound for truncating the bosonic modes for a class of fermion-boson interacting Hamiltonians.

bosonic Hamiltonian↗
DOE OSTI2020

Combinatorial Synthesis and High-Throughput Characterization of Microstructure and Phase Transformation in Ni–Ti–Cu–V Quaternary Thin-Film Library

Ni–Ti–based shape memory alloys (SMAs) have found widespread use in the last 70 years, but improving their functional stability remains a key quest for more robust and advanced applications. Named for their ability to retain their processed shape as a result of a reversible martensitic transformation, SMAs are highly sensitive to compositional variations. Alloying with ternary and quaternary elements to fine-tune the lattice parameters and the thermal hysteresis of an SMA, therefore, becomes a challenge in materials exploration. Combinatorial materials science allows streamlining of the synthesis process and data management from multiple characterization techniques. In this study, a composition spread of Ni–Ti–Cu–V thin-film library was synthesized by magnetron co-sputtering on a thermally oxidized Si wafer. Composition-dependent phase transformation temperature and microstructure were investigated and determined using high-throughput wavelength dispersive spectroscopy, synchrotron X-ray diffraction, and temperature-dependent resistance measurements. Of the 177 compositions in the materials library, 32 were observed to have shape memory effect, of which five had zero or near-zero thermal hysteresis. These compositions provide flexibility in the operating temperature regimes that they can be used in. A phase map for the quaternary system and correlations of functional properties are discussed with respect to the local microstructure and composition of the thin-film library.

42 ENGINEERING↗
DOE OSTI2023

Denoising diffusion algorithm for inverse design of microstructures with fine-tuned nonlinear material properties

Here we introduce a denoising diffusion algorithm to discover microstructures with nonlinear fine-tuned properties. Denoising diffusion probabilistic models are generative models that use diffusion-based dynamics to gradually denoise images and generate realistic synthetic samples. By learning the reverse of a Markov diffusion process, we design an artificial intelligence to efficiently manipulate the topology of microstructures to generate a massive number of prototypes that exhibit constitutive responses sufficiently close to designated nonlinear constitutive behaviors. To identify the subset of microcstructures with sufficiently precise fine-tuned properties, a convolutional neural network surrogate is trained to replace high-fidelity finite element simulations to filter out prototypes outside the admissible range. Results of this study indicate that the denoising diffusion process is capable of creating microstructures of fine-tuned nonlinear material properties within the latent space of the training data. More importantly, this denoising diffusion algorithm can be easily extended to incorporate additional topological and geometric modifications by introducing high-dimensional structures embedded in the latent space. Numerical experiments are conducted on the open-source mechanical MNIST data set (Lejeune, 2020). Consequently, this algorithm is not only capable of performing inverse design of nonlinear effective media, but also learns the nonlinear structure–property map to quantitatively understand the multiscale interplay among the geometry, topology, and their effective macroscopic properties.

42 ENGINEERING↗
DOE OSTI2022

Gross primary production (GPP) and red solar induced fluorescence (SIF) respond differently to light and seasonal environmental conditions in a subalpine conifer forest

The phenology of montane conifer forests is likely to shift in response to climate change and altered seasonal dynamics of light, temperature, and moisture. Solar-induced fluorescence (SIF) is expected to provide substantial improvement for mapping temporal changes in evergreen gross primary production (GPP) over greenness-based remote sensing indices. The utility of SIF to monitor seasonal changes in the phenology of conifer photosynthesis depends on the degree to which GPP and SIF respond in synchrony to key environmental drivers. However, to what extent SIF and GPP become decoupled by responding differently to the combined effects of light and other environmental conditions remains unknown. The goal of this study was to characterize the responses of GPP and SIFred to a suite of environmental drivers at the half-hour time scale and determine how these relationships change across seasons. We analyzed one year of tower-based SIFred and eddy covariance-derived GPP data from a conifer forest at Niwot Ridge, Colorado. We compared the light responses of GPP and SIFred across the year, finding that SIFred increased in response to light earlier in the year than did GPP. The light response of GPP had a positive temperature dependence in spring, and this dependency reversed in summer due to increased evaporative demand, while the light response of SIFred was less temperature dependent. Using artificial neural network ensemble analysis, we found that from spring to summer, SIFred did not exhibit a parallel response to the seasonally dynamic temperature and moisture controls on GPP. In summer SIFred was not correlated with canopy conductance, suggesting that SIF is less sensitive to stomatal control than GPP. Furthermore, our results suggest that, in conifers, photosystems begin to activate in spring prior to when water becomes available for photosynthesis, presenting a challenge for the use of SIF as a phenological indicator in conifer forests.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Computer Science Research Needs for Parallel Discrete Event Simulation (PDES)

Historically, scientific computing efforts have demonstrated the clear need for, and effective use of, supercomputing with traditional time-stepped simulations. Nevertheless, there are several areas in the mission spaces of the U.S. Department of Energy and other agencies waiting to tap advanced computing research using a different, discrete event style of modeling, simulation, and analysis. These span a wide spectrum of applications including energy grid resilience, urban planning and policy, transportation science, building technologies, emergency response and planning, environmental impact analysis, computational epidemiology, Internet communications, cyber security, and cyber-physical systems, to name only a few. Even within traditional scientific applications, the role of discrete event modes of execution is increasing in the form of new event-based mathematical solvers such as quantized state integration methods and discrete-continuous hybrid system solvers. Co-design of advanced supercomputing hardware systems is another area that exploits discrete event simulation at its core for effective analyses. Complex systems, entity behaviors and interconnections play a significant role in all these applications, which are mapped to large-scale models with discrete event formulations. To make advancements in all the aforementioned scientific areas, many technical aspects need to be more thoroughly studied and deeply understood in parallel discrete event simulation (PDES). The unique dynamics inherent in a discrete event modeling approach, by their very nature, intersect and influence the entire stack of the computing system, including (a) the unique nature of the instruction sets exercised in PDES workloads without a predominance of high-precision floating point operations, (b) virtual time-constrained multi-threaded execution of many logical processes per processor, (c) extremely variable and difficult to predict network traffic characteristics, (d) interfaces and inter-dependencies with machine learning and artificial intelligence codes at higher software layers, and (e) highly challenging load balancing needs, especially in effectively accounting for accelerated/extremely heterogeneous computing in current and future high-performance computing systems. Efficient and accurate parallel execution of PDES workloads is also dominated by challenges in dealing with their asynchronous concurrency fundamentally present at the model level. Conservative synchronization, optimistic/speculative synchronization, and their hybrid schemes open new questions in fundamental computer science with respect to reversibility of computation and prediction (lookahead) of behaviors inherent within model codes. On the implementation front, there are relatively few scalable, general-purpose parallel discrete event simulators in the world, and even fewer have been studied on emerging hardware platforms. To enable scientific advances using PDES, the research needs in computer science must also be pursued and met in the intersection of the algorithmic and hardware-aware aspects of scalable PDES engines. This report is aimed at capturing a computer science-oriented view of this important area of research in PDES, presenting a sample of important applications with their inherent discrete event technology elements. Needs are outlined in core areas of parallel discrete event research as well as cross-cutting directions in computer science research that positively impact scientific advancements across several important application areas. A selection of priority research opportunities in advanced computing for PDES is identified to serve as reference for key research topics and their order of importance for scientific advancements.

97 MATHEMATICS AND COMPUTING↗