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NASA NTRS1998

Computational Modeling of Vertical-Cavity Surface-Emitting Lasers

Vertical-Cavity Surface-Emitting Lasers (VCSELs) have become increasingly important for many applications, such as optical interconnects and optical data storages. In many applications, critical requirements are very often high beam quality and/or high output powers. To help the design and optimization of VCSELs for such applications, it is essential to have a simulation model that includes the time evolution of the transverse space dependence of the hewn. Such models allow arbitrary transverse profiles of laser intensity or carrier density to develop in time without any a priori assumption about the number and types of transverse modes. In addition, extensive research in the past has shown that many-body effects are important in influencing the optical gain and the refractive index of semiconductor quantum wells. It is thus important to include the key many-body effects in simulation models for semiconductor lasers. A computational model, called the Maxwell-Effective Bloch Equations (MEBE) was developed recently that simulates the above features and effects. This model combines the space-time resolution with microscopic many-body effects in a way that is both accurate enough and computationally manageable. This model has been used to simulate edge-emitting high power lasers recently. A new finite-difference algorithm has been developed for solving these equations and will be shown in the presentation. That algorithm will be used to calculate the detailed time evolution of the transverse mode profiles of VCSELs. The VCSELs are based on InGaAs/GaAs quantum well structures. Effects of pumping current and refractive index profiles will be investigated in detail. The simulation results will be compared with other results the use the rate-equation model.

Goorjian, Peter M.↗

NASA NTRS1998

Computational Nonlinear of Vertical-Cavity Surface-Emitting Lasers

Vertical-Cavity Surface-Emitting Lasers (VCSELs) have become increasingly important for many applications, such as optical interconnects and optical data storages. In many applications, critical requirements are very often high beam quality and/or high output powers. To help the design and optimization of VCSELs for such applications, it is essential to have a simulation model that includes the time evolution of the transverse space dependence of the beam. Such models allow arbitrary transverse profiles of laser intensity or carrier density to develop in time without any a priori assumption about the number and types of transverse modes. In addition, extensive research in the past has shown that many-body effects are important in influencing the optical gain and the refractive index of semiconductor quantum wells. It is thus important to include the key many-body effects in simulation models for semiconductor lasers. A computational model, called the Maxwell-Effective Bloch Equations (MEBE) was developed recently that simulates the above features and effects. This model combines the space-time resolution with microscopic many-body effects in a way that is both accurate enough and computationally manageable. This model has been used to simulate edge-emitting high power lasers recently. A new finite-difference algorithm has been developed for solving these equations and will be shown in the presentation. That algorithm will be used to calculate the detailed time evolution of the transverse mode profiles of VCSELs. The VCSELs are based on InGaAs/GaAs quantum well structures. Effects of pumping current and refractive index profiles will be investigated in detail. The simulation results will be compared with other results the use the rate-equation model.

Goorjian, Peter M.↗

NASA NTRS1989

CCD imaging sensors

A method for promoting quantum efficiency (QE) of a CCD imaging sensor for UV, far UV and low energy x-ray wavelengths by overthinning the back side beyond the interface between the substrate and the photosensitive semiconductor material, and flooding the back side with UV prior to using the sensor for imaging. This UV flooding promotes an accumulation layer of positive states in the oxide film over the thinned sensor to greatly increase QE for either frontside or backside illumination. A permanent or semipermanent image (analog information) may be stored in a frontside SiO.sub.2 layer over the photosensitive semiconductor material using implanted ions for a permanent storage and intense photon radiation for a semipermanent storage. To read out this stored information, the gate potential of the CCD is biased more negative than that used for normal imaging, and excess charge current thus produced through the oxide is integrated in the pixel wells for subsequent readout by charge transfer from well to well in the usual manner.

Janesick, James R.↗

DOE OSTI2021

Poisson_CCD: A dedicated simulator for modeling CCDs

A dedicated simulator, Poisson_CCD, has been constructed which models astronomical CCDs by solving Poisson’s equation numerically and simulating charge transport within the CCD. The potentials and free carrier densities within the CCD are self-consistently solved for, giving realistic results for the charge distribution within the CCD storage wells. The simulator has been used to model the CCDs that are being used to construct the LSST digital camera. The simulator output has been validated by comparing its predictions with several different types of CCD measurements, including astrometric shifts, brighter-fatter induced pixel–pixel covariances, saturation effects, and diffusion spreading. The code is open source and freely available.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

A New Theoretical Framework for Designing Ion Transport Pathways

The rapid transport of specific ions through matter is critical to energy storage, membrane separations, and health. However, commercial materials resist ion transport, lack specificity, or both, making ion transport costly and ineffective. Inspiration for new material designs can be taken from biology, where membrane transport proteins exert exquisite control over the specificity and rate of ion transport. The challenge in understanding and designing transport pathways is that ions often exchange their hydrating waters for direct contacts with atoms in the transport pathway. Despite intense study over decades, no theory exists to explain local ion binding and transport mechanisms and experiments cannot differentiate reliably between ions and water in binding sites. Here, we developed a new approach, based on quantum methods and extension of the quasi-chemical free energy theory, to understand and design pathways through materials for rapid transport of specific ions. Understanding ion transport mechanisms will significantly advance our nation’s ability to develop cost-effective materials for energy sustainability and therapeutics for health.

36 MATERIALS SCIENCE↗

NASA NTRS2000

HTMT-class Latency Tolerant Parallel Architecture for Petaflops Scale Computation

Computational Aero Sciences and other numeric intensive computation disciplines demand computing throughputs substantially greater than the Teraflops scale systems only now becoming available. The related fields of fluids, structures, thermal, combustion, and dynamic controls are among the interdisciplinary areas that in combination with sufficient resolution and advanced adaptive techniques may force performance requirements towards Petaflops. This will be especially true for compute intensive models such as Navier-Stokes are or when such system models are only part of a larger design optimization computation involving many design points. Yet recent experience with conventional MPP configurations comprising commodity processing and memory components has shown that larger scale frequently results in higher programming difficulty and lower system efficiency. While important advances in system software and algorithms techniques have had some impact on efficiency and programmability for certain classes of problems, in general it is unlikely that software alone will resolve the challenges to higher scalability. As in the past, future generations of high-end computers may require a combination of hardware architecture and system software advances to enable efficient operation at a Petaflops level. The NASA led HTMT project has engaged the talents of a broad interdisciplinary team to develop a new strategy in high-end system architecture to deliver petaflops scale computing in the 2004/5 timeframe. The Hybrid-Technology, MultiThreaded parallel computer architecture incorporates several advanced technologies in combination with an innovative dynamic adaptive scheduling mechanism to provide unprecedented performance and efficiency within practical constraints of cost, complexity, and power consumption. The emerging superconductor Rapid Single Flux Quantum electronics can operate at 100 GHz (the record is 770 GHz) and one percent of the power required by convention semiconductor logic. Wave Division Multiplexing optical communications can approach a peak per fiber bandwidth of 1 Tbps and the new Data Vortex network topology employing this technology can connect tens of thousands of ports providing a bi-section bandwidth on the order of a Petabyte per second with latencies well below 100 nanoseconds, even under heavy loads. Processor-in-Memory (PIM) technology combines logic and memory on the same chip exposing the internal bandwidth of the memory row buffers at low latency. And holographic storage photorefractive storage technologies provide high-density memory with access a thousand times faster than conventional disk technologies. Together these technologies enable a new class of shared memory system architecture with a peak performance in the range of a Petaflops but size and power requirements comparable to today's largest Teraflops scale systems. To achieve high-sustained performance, HTMT combines an advanced multithreading processor architecture with a memory-driven coarse-grained latency management strategy called "percolation", yielding high efficiency while reducing the much of the parallel programming burden. This paper will present the basic system architecture characteristics made possible through this series of advanced technologies and then give a detailed description of the new percolation approach to runtime latency management.

Sterling, Thomas↗

DOE OSTI2021

Critical role of structural order in bipolar redox-active molecules for organic redox flow batteries

Bipolar redox-active molecules (BRMs) have been suggested as a means to address crossover related issues in all-organic redox flow batteries (RFBs). In such species, electron donors (anolytes) and electron acceptors (catholytes) are linked by a chain, and the same chemical composition is used in both anode and cathode compartments to reduce chemical gradients and unbalanced ion transport. The resultant RFBs resemble the aqueous vanadium RFBs, but offer greater design flexibility and potentially more favorable electrochemical and physicochemical properties. Yet the complex trade-offs in these properties have been a complication. Here we developed a fundamental rubric to uncover the likely origins in the performance metrics of these BRMs that are salient for their use in RFBs. Methylene linked phenothiazine and phthalimide moieties were employed as model BRMs and variations in their properties and molecular conformations were evaluated by systematically varying the methylene linker. Our results revealed that even minimalistic changes in the linker length resulted in dramatic oscillations in the solubility and stability. Using crystallography, quantum chemistry, and molecular dynamics, we clarify that the seemingly fluctuating behavior is due to (1) the inter- and intra-molecular charge transfer between the donor and acceptor through bond or/and through space; (2) the formation of distinctive packing/clustering motifs. Both interactions are strongly dependent on the molecular conformation. As these structural factors modify the electronic structure of both electroactive functional groups and do not change monotonically, the structure–property response in BRMs is often complex. Finally, accordingly, these behaviors need to be taken into account in developing BRMs and knowledge of these structural factors will allow the more rational design of BRMs for grid-scale energy storage.

25 ENERGY STORAGE↗

DOE OSTI2022

Multi-objective goal-directed optimization of de novo stable organic radicals for aqueous redox flow batteries

Abstract Advances in the field of goal-directed molecular optimization offer the promise of finding feasible candidates for even the most challenging molecular design applications. One example of a fundamental design challenge is the search for novel stable radical scaffolds for an aqueous redox flow battery that simultaneously satisfy redox requirements at the anode and cathode, as relatively few stable organic radicals are known to exist. To meet this challenge, we develop a new open-source molecular optimization framework based on AlphaZero coupled with a fast, machine-learning-derived surrogate objective trained with nearly 100,000 quantum chemistry simulations. The objective function comprises two graph neural networks: one that predicts adiabatic oxidation and reduction potentials and a second that predicts electron density and local three-dimensional environment, previously shown to be correlated with radical persistence and stability. With no hard-coded knowledge of organic chemistry, the reinforcement learning agent finds molecule candidates that satisfy a precise combination of redox, stability and synthesizability requirements defined at the quantum chemistry level, many of which have reasonable predicted retrosynthetic pathways. The optimized molecules show that alternative stable radical scaffolds may offer a unique profile of stability and redox potentials to enable low-cost symmetric aqueous redox flow batteries.

25 ENERGY STORAGE↗

DOE OSTI2023

Laboratory-Scale Coal-Derived Graphene Process (Final Report)

The Energy & Environmental Research Center (EERC) conducted a laboratory-scale coal-derived graphene (CDG) project focused on developing a technological process for making graphene from four U.S. domestic coal or coal wastes, including lignite from North Dakota, subbituminous coal from Wyoming, bituminous coal from Utah, and anthracite from Pennsylvania. The project was divided into two performance or budget periods (BPs), with BP1 comprising the up-front laboratory experiments to make graphene materials from coal beginning on May 1, 2020, to April 30, 2022. BP2 was conducted from May 1, 2022, to April 30, 2023, and was focused on analyzing the CDG process economic feasibility and the technical gaps for technological scale-up and commercialization. During this project, a few different coal-derived high-value products have been demonstrated, including graphite, graphene oxide (GO), reduced graphene oxide (rGO), and graphene quantum dots (GQDs). A new graphite microstructure was discovered and named “croissant graphite” because of the exterior morphological and textural resemblance to croissant food items sold in commercial groceries stores. The new graphite structure and the associated preparation from coal or coal waste feedstocks has been the subject of a U.S. patent application. The systematic experimental processes involving coal cleaning, upgrading, and conversion to high-value carbon products culminated into a developed upgraded coal-to-products (UCP) technology that is being pursued for potential fast-track commercialization, if funding is available. It is envisioned that commercialization of the UCP technology would increase consumption of U.S. domestic coals or coal wastes to make environmentally sustainable high-value products for the electronics industry, high-energy-storage applications, and clean energy technologies such as electric vehicle (EV) lithium-ion batteries (LIBs), for which graphite has become a critical mineral commodity. Croissant graphite microstructures, when observed by field emission scanning electron microscopy (FESEM), display wavy surface morphology and often grow from a base that is made of graphitized particles with honeycomb-like layers, which are believed to be graphene layers. While more studies are needed to fully ascertain the mechanisms of the croissant graphite microstructure formation, it is postulated that their growth may begin from curling of the graphene sheets into ribbon-like structures, and continuous growth and densification of the ribbon-like structures forms croissant microstructures. Additional studies are ongoing to evaluate the electrochemical performance of croissant graphite for LIB applications and to determine the experimental conditions necessary to tune on/off croissant formation so that it can be either optimized or suppressed depending on performance evaluation results. In addition to the discovery of croissant graphite, the graphitization process from the four coal ranks in general was successful. X-ray diffraction (XRD) analysis showed that the degree of graphitization (DoG) ranged from 12% to 80% in an early sample set, and further optimization on lignite coal produces a DoG of about 92%, which was spectacular to see as lignite is the lowest-rank coal. Thus, it is expected that the graphitization performance for higher-rank coals will be similar or better when optimized as well. The coal-derived graphite was used to make GO and rGO. Analytical characterization, e.g., by methods such as Raman spectroscopy, XRD, Fourier transform infrared (FTIR) spectroscopy and FESEM, showed that the sequence of converting the coal to graphite, exfoliating it to GO, and then chemically reducing the GO to rGO was successful. Although coal naturally contains aromatic compounds and some relatively small-sized condensed aromatic units, it does not contain graphene sheets. In the UCP process, the aromatic domains in the coals, particularly low-rank coals, are concentrated and condensed further into graphene sheets, which are ordered into a 3D stack during graphitization. The synthesized graphite is then unpacked by methods such as exfoliation to various graphene products. GQDs were synthesized from all four coal types, and their optical properties were demonstrated to be tunable by the coal precursor preprocessing treatments. In all four coal types, enhanced optical properties were observed for the produced GDQs with incremental improvements made to the coal precursors. GQDs produced from raw coal samples displayed lower ultraviolet–visible (UV–Vis) spectroscopy absorbance intensity compared to those obtained from cleaned and upgraded coal residues. The photoluminescence (PL) intensities also varied with pretreatment conditions and with the concentration of GQDs in aqueous solutions. GQDs obtained from anthracite show longer emission wavelengths and can be excited by visible light as opposed to GQDs derived from the other coal ranks. UV fluorescence 3D maps and spectra revealed that the emission wavelength at which the GQDs solutions display the highest intensity was slightly redshifted based on the coal precursor pretreatments. In low-rank coal (lignite and subbituminous) samples, two clusters were observed in the maps for GQDs, which may suggest that there are potentially two types of fluorophores in solution or two main size populations. The ability to tune the properties of GQDs based on processing methods can be exploited to make GQDs for various optical display or optoelectronics applications. The results also highlight the importance of removing coal-borne impurities to improve the quality of the coal precursor for preparation of graphene products. Coal and/or coal wastes preprocessing methods were developed and applied to clean and upgrade the coal precursors prior to graphitization and subsequent conversion to graphene products. The preprocessing methods involve high specific-gravity separations, mineral acid cleaning (no hydrofluoric acid), and subsequent upgrading by reducing the coal-borne heteroatom (nitrogen, sulfur, and oxygen) content using proprietary chemical agents. Analytical characterization revealed that the preprocessing steps were successful, with ash reductions that range from 38% to 80% and residual ash content that was below the 5 wt% initial target. Based on proximate and ultimate analysis, the heteroatom reduction reactions produced upgraded coal residues with the oxygen content reduced by 8% to 24%, with additional reductions in the nitrogen and sulfur contents. An initial assessment of the waste streams from the UCP process shows very small to negligible environmental impact due to CO 2 , NO x , and SO x because most process steps are performed under inert atmosphere with argon. Consequently, reactive oxygen environments that tend to create these species are avoided. The inorganic and potentially hazardous species are released into aqueous waste streams that are easy to handle for proper disposal. The liquid waste streams were found to contain low-level concentrations of rare-earth elements (REEs), which could be concentrated and recovered as value-added by-products. Additionally, the volatile and gaseous fractions from carbonization and heat treatment contain useful organic compounds that can also be recovered as potential valuable by-products. Thus, the UCP technology is considered an environmentally sustainable and promising emerging technology for making high-value products from coal and coal wastes, with potential additional value-added by-products. Analysis of potential markets for the coal-derived carbon products shows a strong demand in both niche market sectors and across a wide variety of other industrial sectors. Graphite is currently considered a critical mineral commodity that has a large and growing demand in the LIB industry for EV applications. Based on data from Fortune Business Insights (2022) and Marketwatch (2023) reports, the average global graphite market is projected to reach about 33 billion by 2028, growing at a compound annual growth rate (CAGR) of about 7%, with much of this growth expected to be in the LIB industry. GO and rGO have strong market potentials in various application areas, such as coatings for anticorrosion, anti-icing, and antimicrobial protection, thermal barriers, wear resistance, sensors, additive manufacturing such as 3D inks, and others. GQDs are the emerging key player in the bioimaging, photovoltaics, and light-emitting diodes (LEDs) applications, with the potential to replace traditional semiconductor quantum dots (SQDs), which are based on metallic systems that are more toxic and more expensive. Biomedical applications of GQDs are becoming more attractive because of low to no toxicity and extremely low cost compared to SQDs. The major challenges for scale-up and commercialization of coal-derived carbon products such as graphene vary from the inherent attributes of graphene itself to reluctance to accept graphene in new manufacturing processes because of the uncertainty of the unknown. The 2D nature of graphene materials with a thickness of one atom presents significant challenges to proper handling/processing, and process scale-up becomes difficult because it requires high-end, expensive equipment, even for routine handling and analysis for quality assurance and control. Pristine graphene can also be extremely difficult to work into other matrices, thus hindering downstream processibility, especially at large scale. Currently, the cost of graphene and graphene products is still high and presents an economic risk that tends to slow down investment in scaling up emerging technologies. The lack of a standard for graphene materials for quality assurance and quality control poses a great challenge not only for the markets but also for commercialization efforts. A first-look economic feasibility analysis of the UCP technology provided valuable information that suggests the UCP process would be feasible, especially when it is scaled to a pilot scale and could be more competitive at the full scale. Graphitization was found to be the most energy-consuming and most capital-intensive step in the overall process. In small laboratory- and bench-scale experiments, labor is a significant contributor to the total process costs. Although these energy, capital, and labor constraints contribute to a higher selling price for the product, a preliminary economic model suggests that the process would be feasible at large scale when the process is fully integrated, optimized, and automated.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2020

Water-Pillared Sodium Vanadium Bronze Nanowires for Enhanced Rechargeable Magnesium Ion Storage

Owing to the advantages of high safety, low cost, high theoretical volumetric capacities, and environmental friendliness, magnesium-ion batteries (MIBs) have more feasibility for large-scale energy storage compared to lithium-ion batteries. However, lack of suitable cathode materials due to sluggish kinetics of magnesium ion is one of the biggest challenges. Herein, water-pillared sodium vanadium bronze nanowires (Na 2 V 6 O 16 ·1.63H 2 O) are reported as cathode material for MIBs, which display high performance in magnesium storage. The hydrated sodium ions provide excellent structural stability. The charge shielding effect of lattice water enables fast Mg 2+ diffusion. It exhibits high specific capacity of 175 mAh g -1 , long cycle life (450 cycles), and high coulombic efficiency (≈100%). At high current density of 200 mA g -1 , the capacity retention is up to 71% even after 450 cycles (compared to the highest capacity), demonstrating excellent long-term cycling performance. The nature of charge storage kinetics is explored. Furthermore, a highly reversible structure change during the electrochemical process is proved by comprehensive electrochemical analysis. The remarkable electrochemical performance makes Na 2 V 6 O 16 ·1.63H 2 O a promising cathode material for low-cost and safe MIBs.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Accelerating multigrid with streaming chiral SVD for Wilson fermions in lattice QCD

A modification to the setup algorithm for the multigrid preconditioner of Wilson fermions in lattice QCD is presented. A larger basis of test vectors than that used in regular multigrid is calculated by the smoother and truncated by singular value decomposition on the chiral components of the test vectors. The truncated basis is used to form the prolongation and restriction matrices of the multigrid hierarchy. This modification of the setup method is demonstrated to increase the convergence of linear solvers on an anisotropic lattice with m π ≈ 239 MeV from the Hadron Spectrum Collaboration and an isotropic lattice with m π ≈ 220 MeV from the MILC Collaboration. The lattice volume dependence of the method is also examined. Increasing the number of test vectors improves speedup up to a point, but storing these vectors becomes impossible in limited memory resources such as GPUs. To address storage cost, we implement a streaming singular value decomposition of the basis of test vectors on the chiral components and demonstrate a decrease in the number of fine level iterations by a factor of 1.7 for m q ≈ m crit

Iterative methods↗

DOE OSTI2022

Pairwise connected tensor network representation of path integrals

It has been recently shown how the tensorial nature of real-time path integrals (PIs) involving the Feynman-Vernon influence functional can be utilized with matrix product states, taking advantage of the finite length of the bath-induced memory. Tensor networks (TNs) promise to provide a unified language to express the structure of a PI. A generalized TN specifically incorporating the pairwise interaction structure of the influence functional and its invariance with respect to the average forward-backward position or the sojourn value in the form of the blip representation is derived and implemented. This pairwise connected TNPI (PC-TNPI) is illustrated through applications to typical spin-boson problems and explorations of the differences caused by the exact form of the spectral density. The storage and performance scalings are reported, showing the compactness of the representation and the efficiency of the contraction process. Finally, taking advantage of the compressed representation, the viability of using PC-TNPI for simulating multistate problems is demonstrated. The PC-TNPI structure can be shown to yield other TN algorithms currently in use. Consequently, it should be possible to use it as a starting point for deriving other optimized procedures.

36 MATERIALS SCIENCE↗

NASA NTRSDate not supplied

The ZBOT-NC Experiment - Effects of Non-Condensable Gases on Propellant Tank Pressurization and Pressure Control

Introduction Integral to all phases of NASA’s projected planetary expeditions is affordable and reliable cryogenic fluid storage for use in propellant or life support systems. It is greatly advantageous to develop innovative vent-less pressure control designs based on cooling/mixing of the bulk tank fluid to allow storage of the cryogenic fluid with zero or reduced boil-off. The presence of noncondensable gases, can interfere with the condensation at the interface impacting tank pressure control during subcooled jet mixing especially in microgravity. The Zero-Boil-Off Tank (ZBOT) Experiments are a series of small-scale experiments aboard the International Space Station (ISS) that use a transparent volatile simulant fluid in a transparent sealed tank to delineate various fundamental fluid flow, heat and mass transport, and phase change phenomena associated with storage tank pressurization and pressure control in microgravity. The ZBOT-1 experiment was performed on the ISS 2017-2018 timeframe and collected data to validate a state-of-the-art CFD model for tank pressurization and pressure control for a pure system. The ZBOT-NC Experiment is the second experiment in the series to be performed on the International Space Station (ISS) in 2025. Its goal is to investigate the effects of noncondensable gases on interfacial evaporation and condensation during self -pressurization and jet-mixing pressure control in microgravity for a two-component system. Materials & Methods In this work, we will describe the detailed features of the ZBOT-NC experimental hardware and Diagnostics that includes nonintrusive Quantum Dot Thermometry (QDT) for whole field temperature measurement. All microgravity pressurization and pressure control tests will be performed for both the pure and the two-components systems with Xenon and Neon as the two noncondensable gases spanning small and large molecular weights and sizes. The two-phase CFD model that is developed as part of the project will be also presented and discussed. Results Ground-based pressurization and jet mixing experiments and CFD simulation results are compared to each other to validate both the fidelity of the CFD model predictions and the accuracy of the QDT measurement. Model simulations for noncondensable gas effects will also be compared against large Cryogenic LH2-GHe experiments to indicate the noncondensable gas effects on tank pressure control during jet mixing in 1G. Finally, CFD results will be presented to predict the effects of the noncondensable gas during subcooled jet mixing during the ZBOT-NC in advance of the microgravity experiment in 2015.

Evaporation Condensation↗

NASA NTRSDate not supplied

The Zero-Boil-Off Tank Experiment: the Effects of Non-Condensable Gases on Pressurization and Pressure Control of Propellant Tanks in Microgravity

Evaporation Condensation↗

DOE OSTI2024

Sound propagation in realistic interactive 3D scenes with parameterized sources using deep neural operators

We address the challenge of acoustic simulations in three-dimensional (3D) virtual rooms with parametric source positions, which have applications in virtual/augmented reality, game audio, and spatial computing. The wave equation can fully describe wave phenomena such as diffraction and interference. However, conventional numerical discretization methods are computationally expensive when simulating hundreds of source and receiver positions, making simulations with parametric source positions impractical. To overcome this limitation, we propose using deep operator networks to approximate linear wave-equation operators. This enables the rapid prediction of sound propagation in realistic 3D acoustic scenes with parametric source positions, achieving millisecond-scale computations. By learning a compact surrogate model, we avoid the offline calculation and storage of impulse responses for all relevant source/listener pairs. Our experiments, including various complex scene geometries, show good agreement with reference solutions, with root mean squared errors ranging from 0.02 to 0.10 Pa. Notably, our method signifies a paradigm shift as—to our knowledge—no prior machine learning approach has achieved precise predictions of complete wave fields within realistic domains.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Nitrogen Vacancy Centers in Diamond for Stress Sensing Applications: Theory and Experiments

Sensing of stress under high elevated environmental conditions with high resolution has critical importance for range of applications including earth’s subsurface scanning and geological CO2 storage monitoring. Using first principles density functional theory (DFT) approach combined with the theoretical modelling of low energy Hamiltonian, here we investigate a novel approach to detect unprecedented level of pressure by taking advantage of solid-state electron’s spin of Nitrogen vacancy (NV) centers in nanodiamond. We computationally explore the effect of strain on the defect band edges and band gaps by varying the lattice parameters of diamond supercell hosting a single NV center. A low energy Hamiltonian is developed that includes effect of stress on the energy level of ±1 spin manifold at the ground state. By quantifying the energy level shift and split, we predict the pressure sensing of up to 0.3 MPa/√Hz. We show superiority of the quantum sensing over traditional optical sensing techniques by discussing our results from DFT and theoretical modelling for the frequency shift per unit pressure. The proposed quantum stress sensing could be useful to measure earth’s subsurface vibrations. Our results open avenues for development of sensing technology with a high sensitivity and resolution under extreme pressure conditions that potentially has a wider applicability than existing pressure sensing technologies.

Paudel, Hari P.↗

DOE OSTI2026

Single-Molecule Electron Transport in Peptoids

Peptoids are structural analogs of peptides in which side chains are appended to the backbone nitrogen rather than the α-carbon. The sequence-defined modularity of peptoids enables precise control over structure−function relationships, enabling applications in energy storage and biomedical materials. Despite recent progress, the role of sequence and conformation on electron transport in peptoid molecules is not fully understood. Here, we synthesize a library of peptoid oligomers and characterize their molecular electronic properties using the scanning tunneling microscope-break junction (STM-BJ) technique. Our results show well-defined electron transport behavior for peptoid sequences containing aromatic side groups lacking hydrogen bonds (H-bonds) and without chemical substitutions at the N−C α position. This behavior fundamentally differs from electron transport in peptides, where H-bond interactions give rise to higher conductance states. All-atom molecular dynamics (MD) simulations are used to understand the conformational heterogeneity of peptoids, and molecular conformations obtained from MD simulations are used in quantum mechanical calculations based on the nonequilibrium Green’s function−density functional theory (NEGF-DFT) formalism. In all cases, computational results are in reasonable qualitative agreement with experiments. Our work demonstrates that the conductance behavior of peptoids depends on monomer identity, including side-chain aromaticity and substitution at the N−C α position. Overall, this work provides new insights into the structure−function relationships governing electron transport in peptoid-based materials and establishes design rules for peptoid-based molecular junctions.

Charge transport↗

DOE OSTI2024

Nuclear Fuel and Pu Redox Studies from The Glenn T. Seaborg Institute at Idaho National Laboratory

The Glenn T. Seaborg Institute at Idaho National Laboratory (INL-GTSI) focuses on advancing fundamental research in the actinide sciences by providing unique opportunities to early career scientists and engineers to gain experience studying the actinide elements and their associated systems. The INL-GTSI is built from three focus areas that are based on the expertise and supporting infrastructure at INL and include solid state chemistry and physics, solution phase chemistry and physics, and forensic and isotope science. INL is the lead Laboratory for nuclear energy research and development in the U. S. and the research on nuclear fuels performed under the INL-GTSI gives good examples of solid state studies. Uranium-Molybdenum (U-Mo) alloys are leading fuel candidates for conversion of high performance research and test reactors to low-enriched fuels. During irradiation, generated fission gas accumulates into bubbles and self-organizes into a gas bubble superlattice (GBS) that effectively stores fission gases and inhibits fuel swelling. A study on the early self- organizing behavior of the GBS shows that not only grain boundaries but the interfaces between the U-Mo matrix and uranium carbide (UC) impurities are important to GBS formation.[1] In solution, understanding the complex redox behavior of plutonium in aqueous environments is critical for establishing optimized nuclear waste reprocessing solvent systems and storage tank environments. INL-GTSI researchers have produced an experimentally validated multi-scale model of the gamma radiation induced behavior of plutonium ions in concentrated aqueous HNO3 solutions.[2] Here, gamma radiation effected only minimal steady state changes in the redox distribution of the plutonium oxidation states. The redox cycling between Pu(IV) and Pu(III) is demonstrated to be mediated by the •OH/NO3• radical oxidation of Pu(III) and the H2O2/HNO3 driven reduction of Pu(IV). The INL-GTSI offers young researchers the unique chance to work directly with actinide bearing materials in a U. S. National Laboratory environment. Further topical areas of interest to the INL-GTSI include, but are not limited to, fundamental actinide properties, structure/property (electronic, magnetic, thermal) relations, actinide quantum criticality, f- electron interactions, electron correlations, computational studies, new phases, defect effects, interface interactions, isotope production and separation, forensic analytical chemistry, structure and dynamic properties of actinides in non-aqueous media, separations chemistry and kinetics for advanced nuclear fuel cycles, radiation effects, and innovative and advanced ligand design for complexation of the actinides.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗