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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Acceleration of the particle-in-cell code Osiris with graphics processing units

Fully relativistic particle-in-cell (PIC) simulations are crucial for advancing our knowledge of plasma physics. Modern supercomputers based on graphics processing units (GPUs) offer the potential to perform PIC simulations of unprecedented scale, but require robust and feature-rich codes that can fully leverage their computational resources. In this work, this demand is addressed by adding GPU acceleration to the PIC code Osiris. An overview of the algorithm, which features a CUDA extension to the underlying Fortran architecture, is given. Detailed performance benchmarks for thermal plasmas are presented, which demonstrate excellent weak scaling on NERSC's Perlmutter supercomputer and high levels of absolute performance. The robustness of the code to model a variety of physical systems is demonstrated via simulations of Weibel filamentation and laser-wakefield acceleration run with dynamic load balancing. Finally, measurements and analysis of energy consumption are provided that indicate that the GPU algorithm is up to ~14 times faster and ~7 times more energy efficient than the optimized CPU algorithm on a node-to-node basis. The described development addresses the PIC simulation community's computational demands both by contributing a robust and performant GPU-accelerated PIC code and by providing insight into efficient use of GPU hardware.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Carbamoylation as an Effective Tool in the Analysis of the Soman Nerve Agent Marker Pinacolyl Alcohol in Soil Matrices by EI-GC-MS and LC-HRMS

Pinacolyl alcohol (PA) is a Schedule 2 chemical commonly featured in most proficiency tests (PTs) administered by the Organisation for the Prohibition of Chemical Weapons (OPCW) due to its direct as well as forensic link to the nerve agent Soman. Therefore, its detection by Chemical Weapons Convention (CWC) inspection teams during on-site investigations is a strong indicator of the past or latent presence of Soman in the environment. Its small molecular weight (102), early elution time, and poor ionization profile make PA a challenging analyte to detect particularly at low concentrations (∼1–10 μg/g). In this work, 1,1′-carbonyldimidazole (CDI) has been used to effectively modify PA for the first time in two different soil matrices (Virginia type A soil and silt sediment) at two separate concentrations (1 and 10 μg/g) for its subsequent detection by EI-GC-MS and LC-HRMS methods. For the EI-GC-MS analysis, the PA carbamate derivative (PIC) exhibits improved chromatography relative to PA such as improved peak shape, increased molecular weight (196 for PIC and 102 for PA) and increased retention time (16.9 min for PIC and ∼4.1 min for PA). In addition, the derivatization also improves the detection of PA by LC-HRMS as the PIC product possesses protonation sites (i.e., imidazole ring) relative to none exhibited by PA. More importantly, the carbamoylation proceeds under mild conditions (55 °C, no base) and rapidly (3 h), characteristics that make it an appealing protocol for the analysis of PA during OPCW PTs or real case scenarios particularly in instances where it is present at low concentrations. It is anticipated that the protocol can be applied to the forensic analysis of this important Soman marker in various environmental matrices.

Chemistry↗
DOE OSTI2024

Pseudospectral particle-in-cell formulation with arbitrary charge and current-density time dependencies for the modeling of relativistic plasmas

This paper introduces a formulation of the particle-in-cell (PIC) method for the modeling of relativistic plasmas, that leverages the ability of the pseudospectral analytical time-domain solver (PSATD) to handle arbitrary time dependencies of the charge and current densities during one PIC cycle (applied to second-order polynomial dependencies here). Here, the formulation is applied to a modified set of Maxwell's equations that was proposed earlier in the context of divergence cleaning, and to recently proposed extensions of the PSATD-PIC algorithm. Detailed analysis and testings revealed that, under some condition, the formulation can expand the range of numerical parameters under which PIC simulations are stable and accurate when modeling relativistic plasmas such as, e.g., plasma-based particle accelerators.

43 PARTICLE ACCELERATORS↗
DOE OSTI2026

Optical nanofiber testbeds for benchmarking membrane-waveguide photonic integrated circuit platforms toward on-chip quantum inertial sensing

Recent advances in cold atom interferometry with optical and magnetic atom guides have set the stage for quantum inertial sensors capable of operating in dynamic environments. In this work, we present three key innovations—evanescent-field (EF) atom guides, optical nanofiber testbeds, and membrane-waveguide photonic integrated circuit (PIC) platforms—to advance EF-guided atom interferometry. First, we demonstrate EF atom guides on optical nanofiber testbeds, which serve as performance benchmarks for our membrane-waveguide PIC platforms. Second, we achieve low-power (⁠ ~ 5 mW) guiding of freely moving, laser-cooled 133 Cs atoms in two-color, traveling-wave EF optical dipole traps at the novel, heat-efficient magic wavelengths of 793 and 937 nm (i.e., “793/937-nm EF atom guides”). Concurrently, we design and fabricate membrane-waveguide PIC platforms for these EF atom guides; in our prior work, we showed that these structures safely accommodate 4–6 times the required optical trap power under vacuum and enable dense cold atom generation via magneto-optical trapping in the vicinity of the optical wavguide for efficient loading. Third, we verify preserved atomic coherence via microwave fields and EF-coupled Doppler-free Raman beams; to our knowledge, this is the first report of coherence fringes driven by co-propagating EF-coupled Raman beams with only 150 nW of total optical power. By providing a direct comparison between optical nanofiber testbeds and membrane-waveguide PIC platforms, our results lay critical groundwork for the on-chip realization of EF-guided atom interferometry and the development of fully integrated, compact, lightweight, and low-power quantum accelerometers and gyroscopes.

Orozco, Adrian [Sandia National Laboratories (SNL-↗
DOE OSTI2024

Low loss fiber-coupled volumetric interconnects fabricated via direct laser writing

Photonic integrated circuits (PICs) are vital for high-speed data transmission. However, optical routing is limited in PICs composed of only one or a few stacked planes. Further, coupling losses must be low in deployed systems. Previously, we developed the subsurface controllable refractive index via beam exposure (SCRIBE) technique to write accurate 3D gradient refractive index (GRIN) profiles within a mesoporous silica scaffold. Here, we apply SCRIBE to fabricate low loss, broadband, polarization insensitive, fiber-coupled, single-mode volumetric interconnects that include waveguides traversing arbitrary 3D paths. By seamlessly integrating mode-matching subsurface lenses and GRIN waveguide tapers, calibrating for positional writing errors, implementing multipass exposure, automating alignment, and switching to antireflection coated fibers, we reduced the insertion loss for a fiber-PIC-fiber interconnect from 50 to 2.14 dB, or 1.47 dB, excluding the fiber array’s loss. Further, we establish an upper bound of 0.45 dB loss per coupler. We report quality factors of 27,000 and 77,000 and bending losses of 6 and 3 dB/cm for 15 and 30 µm radii microrings, respectively. We also demonstrate Bézier escalators, polarization-rotating and polarization-splitting interconnects, and a seven-channel 25 µm pitch volumetric interconnect. The SCRIBE platform presents a clear path toward realizing 3D PICs with unique functionality.

Optics↗
DOE OSTI2026

CMOS-fabricated ultraviolet light modulator using low-loss alumina piezo-optomechanical photonics

Ultra-violet (UV) and near-UV wavelengths are necessary for many important optical transitions for quantum technologies and various sensing mechanisms for biological and chemical detection. However, all well-known photonic platforms have excessively high losses in the UV, which has prevented photonic integrated circuits (PICs) being used to address these and other important application spaces. Photonic waveguides using low-loss alumina cores and silicon dioxide cladding have emerged as a promising solution because of alumina’s large optical bandgap and the high quality of films enabled by atomic layer deposition. These properties allow passive, low-loss waveguide operation down to at least 266 nm using multimode widths. However, to the best of our knowledge, active alumina PICs have only been realized using thermo-optic tuning, which precludes switching speeds shorter than approximately 100 microseconds, high circuit densities, and cryogenically compatible operation. Here, we introduce a CMOS-fabricated, piezo-optomechanical PIC platform using alumina waveguides and piezoelectric aluminum nitride strain actuators. The platform allows for sub-microsecond switching times, high circuit densities, and cryogenic operation which is desired in many UV PIC applications. We demonstrate a high-performance, reconfigurable optical filter operating at wavelengths as low as 320 nm. The filter has a 6-nanosecond switching time, a loaded linewidth of 3.3 GHz, tuning rate of 28 V/linewidth, and a hold power of less than 20 nW at one linewidth detuning. This work establishes the foundations for a new class of CMOS-fabricated, rapidly reconfigurable, and low-power UV photonic circuits compatible with wavelengths as low as 225 nm.

Castillo, Zachary A. [Sandia National Laboratories↗
DOE OSTI2025

Coarse Graining Discrete Element Method Information in Particle-in-Cell Length Scales Using a Machine Learning Approach

This report details the development of a machine learning (ML)-driven framework to coarse-grain inter-particle collision dynamics from high-fidelity Discrete Element Method (DEM) simulations to Particle-in-Cell (PIC) scales for gas-solid systems. Traditional PIC models, while computationally efficient, rely on empirical granular stress formulations that fail to capture the full complexity of collision physics, particularly the heterogeneity in particle dynamics. This study adopts a bottom-up approach, integrating insights from DEM simulations to improve the physical fidelity and interpretability of PIC-scale models.

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

A Particle-in-Cell Method for Plasmas with a Generalized Momentum Formulation, Part II: Enforcing the Lorenz Gauge Condition

In a previous paper Christlieb et al. (A particle-in-cell method for plasmas with a generalized momentum formulation, part I: Model formulation, 2024), we developed a new particle-in-cell (PIC) method for the relativistic Vlasov–Maxwell system in which the electromagnetic fields and the equations of motion for the particles were cast in terms of scalar and vector potentials through a Hamiltonian formulation. This new method evolved the potentials under the Lorenz gauge using integral equation methods. New methods to construct spatial derivatives of the potentials that converge at the same rates as the fields were also presented. The new particle method was compared against standard explicit discretizations, including the well-known FDTD-PIC method, for a range of applications involving sheaths and particle beams. Here, this paper extends this new class of methods by focusing on the enforcement the Lorenz gauge condition in both exact and approximate forms using co-located meshes. A time-consistency property of the proposed field solver for the vector potential form of Maxwell’s equations is established, which is shown to preserve the equivalence between the semi-discrete Lorenz gauge condition and the analogous semi-discrete continuity equation. Using this property, we present three methods to enforce a semi-discrete gauge condition. The first method introduces an update for the continuity equation that is consistent with the discretization of the Lorenz gauge condition. Both the finite difference and spectral implementations satisfy this discrete gauge condition to machine precision. The second approach we propose enforces a semi-discrete continuity equation using the boundary integral solution to the field equations. The potential benefit of this approach is that it eliminates spatial derivatives that appear on the particle data, namely the current density, which is often calculated by linear combinations of low-order spline basis functions. This method is ideally suited to boundary integral equation methods that invert multi-dimensional operators without dimensional splitting techniques and will be the subject of future work. The third approach introduces a gauge correcting method that makes direct use of the gauge condition to modify the scalar potential and uses local maps for both the charge and current densities. This results in a gauge error, as the maps do not enforce the continuity equation. The vector potential coming from the current density is taken to be exact, and using the Lorenz gauge, we compute a correction to the scalar potential that makes the two potentials satisfy the gauge condition. This method also enforces the gauge condition to machine precision. We demonstrate two of the proposed methods in the context of periodic domains. Problems defined on bounded domains, including those with complex geometric features remain an ongoing effort. However, this work shows that it is possible to design computationally efficient methods that can effectively enforce the Lorenz gauge condition in a non-staggered PIC formulation.

97 MATHEMATICS AND COMPUTING↗