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DOE OSTI2026

Mode Multiplexing for Scalable Cavity-Enhanced Operations in Neutral-Atom Arrays

Neutral-atom arrays provide a versatile platform for quantum information processing. However, in large-scale arrays, efficient photon collection remains a bottleneck for key tasks such as fast, nondestructive qubit readout and remote entanglement distribution. We propose a cavity-based approach that enables fast, parallel operations over many atoms using multiple modes of a single optical cavity. By selectively shifting the relevant atomic transitions, each atom can be coupled to a distinct cavity mode, allowing independent simultaneous processing. We present practical system designs that support cavity-mode multiplexing with up to 50 modes, enabling rapid mid-circuit syndrome extraction and significantly enhancing entanglement distribution rates between remote atom arrays. This approach offers a scalable solution to core challenges in neutral-atom arrays, advancing the development of practical quantum technologies.

Aqua, Ziv [Massachusetts Institute of Technology (↗

DOE OSTI2022

Mechanistic pathways and role of oxygen in oxidative coupling of methane derived from transient kinetic studies

Oxidative coupling of methane (OCM) is a promising industrial process to upgrade natural gas to high value chemicals. In this study, Temporal Analysis of Products (TAP) and steady-state experiments were conducted to distinguish how the composition of surface and gas phase oxygen influence mechanistic details of the selective conversion of CH 4 to C 2 H 4 over the Mn-Na 2 WO 4 /SiO 2 catalyst. The results from TAP studies indicate that methane activation on this catalyst proceeds predominantly via a short-lived, transient surface oxygen species and there is a competition for this species to form either CO or methyl radicals on the surface. This active species has a total lifetime of 3 s and is identified to have a dioxygen (e.g. O 2 2- or O 2 -) form. We show that the concentration of the transient surface oxygen species significantly impacts the OCM performance. Oxygen attributed to the catalyst lattice (in a singular form e.g., O - ), is found to activate methane to a lesser degree, but exclusively forms CO 2 . Evidence for these surface pathways for methyl radical, CO and CO 2 formation identified by TAP are also validated through steady-state experiments. Finally, by distinguishing different catalyst oxygen species and their role in selective/nonselective pathways, important screening criteria have been identified for the advancement of superior catalyst formulations.

36 MATERIALS SCIENCE↗

NASA NTRS2014

Using Ensemble Short-Term Initialized Coupled NASA GEOS5 Climate Model Integrations to Study Convective Bias Growth

The representation of convective processes, particularly deep convection in the tropics, remains a persistent problem in climate models. In fact structural biases in the distribution of tropical rainfall in the CMIP5 models is hardly different than that of the CMIP3 versions. Given that regional climate change at higher latitudes is sensitive to the configuration of tropical forcing, this persistent bias is a major issue for the credibility of climate change projections. In this study we use model output from integrations of the NASA Global Earth Observing System Five (GEOS5) climate modeling system to study the evolution of biases in the location and intensity of convective processes. We take advantage of a series of hindcast experiments done in support of the US North American Multi-Model Ensemble (NMME) initiative. For these experiments a nine-month forecast using a coupled model configuration is made approximately every five days over the past 30 years. Each forecast is started with an updated analysis of the ocean, atmosphere and land states. For a given calendar month we have approximately 180 forecasts with daily means of various quantities. These forecasts can be averaged to essentially remove "weather scales" and highlight systematic errors as they evolve. Our primary question is to ask how the spatial structure of daily mean precipitation over the tropics evolves from the initial state and what physical processes are involved. Errors in parameterized convection, various water and energy fluxes and the divergent circulation are found to set up on fast time scales (order five days) compared to errors in the ocean, although SST changes can be non-negligible over that time. For the month of June the difference between forecast day five versus day zero precipitation looks quite similar to the difference between the June precipitation climatology and that from the Global Precipitation Climatology Project (GPCP). We focus much of our analysis on the influence of SST gradients, associated PBL baroclinicity enabled by turbulent mixing, the ensuing PBL moisture convergence, and how changes in these processes relate to convective precipitation bias growth over this short period.

Cohen, Charlie↗

DOE OSTI2022

Ligand-induced transmembrane conformational coupling in monomeric $\mathrm{EGFR}$

Single pass cell surface receptors regulate cellular processes by transmitting ligand-encoded signals across the plasma membrane via changes to their extracellular and intracellular conformations. This transmembrane signaling is generally initiated by ligand binding to the receptors in their monomeric form. While subsequent receptor-receptor interactions are established as key aspects of transmembrane signaling, the contribution of monomeric receptors has been challenging to isolate due to the complexity and ligand-dependence of these interactions. By combining membrane nanodiscs produced with cell-free expression, single-molecule Förster Resonance Energy Transfer measurements, and molecular dynamics simulations, we report that ligand binding induces intracellular conformational changes within monomeric, full-length epidermal growth factor receptor (EGFR). Our observations establish the existence of extracellular/intracellular conformational coupling within a single receptor molecule. We implicate a series of electrostatic interactions in the conformational coupling and find the coupling is inhibited by targeted therapeutics and mutations that also inhibit phosphorylation in cells. Collectively, these results introduce a facile mechanism to link the extracellular and intracellular regions through the single transmembrane helix of monomeric EGFR, and raise the possibility that intramolecular transmembrane conformational changes upon ligand binding are common to single-pass membrane proteins.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2001

Ion Energy and Ion Flux Distributions of CF4/Ar/O2 Inductively Coupled Plasmas in a GEC Cell

Knowledge of ion kinetics in plasma processing gas mixtures, such as CF4:Ar:O2, is important for understanding plasma assisted etching and deposition of materials. Ion energies and ion fluxes were measured in this mixture for 80:10:10, 60:20:20, and 40:30:30 mixture ratios in the pressure range of 10-50 mTorr, and at 200 and 300 W of RF power. Ions from plasma, sampled through a 10 micron orifice in the center of the lower plane electrode, were energy and mass analyzed by a combination of electrostatic energy and quadrupole mass filters. CFx(+) (x = 1 - 3), F2(+), F(+), C(+) from CF4, Ar(+) from Ar, and O2(+) and O(+) from O2, and by-product ions SiFx(+)(x = 1 - 3) from etching of quartz coupling window, COFx(+)(x = 1 - 3), CO(+), CO2(+), and OF(+) were detected. In all conditions ion flux decreases with increase of pressure but increase with increase of RF power. Ar(+) signal decreases with increase of pressure while CF3(+), which is the dominant ion at all conditions, increases with increase in pressure. The loss mechanism for Ar(+) and increase of CF3(+) is due to large cross section for Ar(+) + CF4 yields Ar + CF3(+) + F. Ion energies, which range from 15-25 eV depending on plasma operating conditions, are nearly Gaussian. By-product ion signals are higher at lower pressures indicating stronger plasma interaction with quartz window.

Rao, M. V. V. S.↗

NASA NTRS2013

Advanced Materials and Manufacturing for Low-Cost, High-Performance Liquid Rocket Combustion Chambers

A document describes the low-cost manufacturing of C103 niobium alloy combustion chambers, and the use of a high-temperature, oxidation-resistant coating that is superior to the standard silicide coating. The manufacturing process involved low-temperature spray deposition of C103 on removable plastic mandrels produced by rapid prototyping. Thin, vapor-deposited platinum-indium coatings were shown to substantially improve oxidation resistance relative to the standard silicide coating. Development of different low-cost plastic thrust chamber mandrel materials and prototyping processes (selective laser sintering and stereolithography) yielded mandrels with good dimensional accuracy (within a couple of mils) for this stage of development. The feasibility of using the kinetic metallization cold-spray process for fabrication of free-standing C1O3 thrusters on removable plastic mandrels was also demonstrated. The ambient and elevated temperature mechanical properties of the material were shown to be reasonably good relative to conventionally processed C103, but the greatest potential benefit is that coldsprayed chambers require minimal post-process machining, resulting in substantially lower machining and material costs. The platinum-iridium coating was shown to provide greatly increased oxidation resistance over the silicide when evaluated through oxyacetylene torch testing to as high as 300 F (= 150 C). The iridium component minimizes reaction with the niobium alloy chamber at high temperatures, and provides the high-temperature oxidation resistance needed at the throat.

Williams, Brian E.↗

DOE OSTI2026

Benchmarking soil moisture and its relationship to ecohydrologic variables in Earth System Models

Soil moisture (SM) is a key regulator of ecosystem biogeophysics, influencing plant water relations and land-atmosphere energy exchanges. We evaluate the representation of SM in 16 Earth System Models from the Coupled Model Intercomparison Project Phase 6 (CMIP6) using the International Land Model Benchmarking (ILAMB) framework, focusing on surface (0–5, 0–10 cm) and rootzone (0–100 cm) depths, as well as key ecohydrological variables like gross primary productivity (GPP), leaf area index (LAI), and evapotranspiration (ET), and their coupling. Models are benchmarked against multiple observational and assimilated datasets to assess both state variables and cross-variable relationships. Surface SM is generally well represented (r > 0.87), while rootzone SM variability is systematically overestimated (normalized standard deviation > 1). ET shows strong agreement with observations (r > 0.9), whereas GPP and LAI exhibit larger inter-model spread. Skill in individual variables does not guarantee realistic SM–ecohydrology coupling, which varies strongly across models and depends on the reference dataset. Köppen-based regional analyses reveal strong regime dependence, with several models performing well in Tropical and Temperate regions but degrading in Continental (high-latitude) zones. Across both global and regional benchmarks, models cluster by land surface framework, indicating that structural choices in soil hydrology and soil–plant coupling exert a first-order control on performance. These results provide process-relevant benchmarks and suggest that improving the representation of vertical soil structure, rooting depth distributions, and soil–plant hydraulic coupling will be central to advancing soil moisture realism in next-generation Earth system models.

CMIP6↗

NASA NTRS1986

Coupled ice-ocean dynamics in the marginal ice zones Upwelling/downwelling and eddy generation

This study is aimed at modeling mesoscale processes such as upwelling/downwelling and ice edge eddies in the marginal ice zones. A two-dimensional coupled ice-ocean model is used for the study. The ice model is coupled to the reduced gravity ocean model through interfacial stresses. The parameters of the ocean model were chosen so that the dynamics would be nonlinear. The model was tested by studying the dynamics of upwelling. Wings parallel to the ice edge with the ice on the right produce upwelling because the air-ice momentum flux is much greater than air-ocean momentum flux; thus the Ekman transport is greater than the ice than in the open water. The stability of the upwelling and downwelling jets is discussed. The downwelling jet is found to be far more unstable than the upwelling jet because the upwelling jet is stabilized by the divergence. The constant wind field exerted on a varying ice cover will generate vorticity leading to enhanced upwelling/downwelling regions, i.e., wind-forced vortices. Steepening and strengthening of vortices are provided by the nonlinear terms. When forcing is time-varying, the advection terms will also redistribute the vorticity. The wind reversals will separate the vortices from the ice edge, so that the upwelling enhancements are pushed to the open ocean and the downwelling enhancements are pushed underneath the ice.

Hakkinen, S.↗

NASA NTRS2012

Closing the Seasonal Ocean Surface Temperature Balance in the Eastern Tropical Oceans from Remote Sensing and Model Reanalyses

The Eastern tropical ocean basins are regions of significant atmosphere-ocean interaction and are important to variability across subseasonal to decadal time scales. The numerous physical processes at play in these areas strain the abilities of coupled general circulation models to accurately reproduce observed upper ocean variability. Furthermore, limitations in the observing system of important terms in the surface temperature balance (e.g., turbulent and radiative heat fluxes, advection) introduce uncertainty into the analyses of processes controlling sea surface temperature variability. This study presents recent efforts to close the surface temperature balance through estimation of the terms in the mixed layer temperature budget using state-of-the-art remotely sensed and model-reanalysis derived products. A set of twelve net heat flux estimates constructed using combinations of radiative and turbulent heat flux products - including GEWEX-SRB, ISCCP-SRF, OAFlux, SeaFlux, among several others - are used with estimates of oceanic advection, entrainment, and mixed layer depth variability to investigate the seasonal variability of ocean surface temperatures. Particular emphasis is placed on how well the upper ocean temperature balance is, or is not, closed on these scales using the current generation of observational and model reanalysis products. That is, the magnitudes and spatial variability of residual imbalances are addressed. These residuals are placed into context within the current uncertainties of the surface net heat fluxes and the role of the mixed layer depth variability in scaling the impact of those uncertainties, particularly in the shallow mixed layers of the Eastern tropical ocean basins.

Roberts, J. Brent↗

DOE OSTI2023

Implementation of Chemistry in the Athena++ Code

Chemistry plays a key role in many aspects of astrophysical fluids. Atoms and molecules are agents for heating and cooling, determine the ionization fraction, serve as observational tracers, and build the molecular foundation of life. We present the implementation of a chemistry module in the publicly available magnetohydrodynamic code Athena++ . We implement several chemical networks and heating and cooling processes suitable for simulating the interstellar medium (ISM). A general chemical network framework in the KIDA format is also included, allowing users to easily implement their own chemistry. Radiation transfer and cosmic-ray ionization are coupled with chemistry and solved with the simple six-ray approximation. The chemical and thermal processes are evolved as a system of coupled ordinary differential equations with an implicit solver from the CVODE library. We perform and present a series of tests to ensure the numerical accuracy and convergence of the code. Many tests combine chemistry with gas dynamics, including comparisons with analytic solutions, 1D problems of the photodissociation regions and shocks, and realistic 3D simulations of the turbulent ISM. We release the code with the new public version of Athena++ , aiming to provide a robust and flexible code for the astrochemical simulation community.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Outlook on Industrial Requirements for Incorporating Nuclear Energy into Industrial Processes

There is an increasing interest globally and in the U.S. in decarbonizing heavy industrial processes which have large demands for heat and power. Currently these industries primarily use fossil fuels to meet these demands and they include: oil & gas, petroleum refining, chemicals and derivative products manufacturing, iron & steel production, polymers, ammonia and fertilizers, etc. The U.S. DOE Integrated Energy Systems (IES) program seeks to identify and analyze opportunities for integrating and substituting nuclear energy to fulfil these large heat and power demands in a cost competitive and sustainable manner while reducing carbon emissions of the processes by using clean nuclear power. Presently various representatives from a subset of these industrial companies have expressed interest in evaluating the options of integrating future advanced nuclear small modular reactors with their industries. This study is a scoping study to provide an outlook of industrial energy demands and the potential nuclear energy substitution potential. Future work will analyze in a more detailed manner the potential designs for coupling advanced nuclear reactors with various industries. The industrial processes of oil refining, methanol production, pulp and paper, ammonia and chlorine-alkali are described focusing on how heat and power is used within the facilities in the context of identifying nuclear substitution opportunities. The aim is to provide reliable, competitive, and sustainable energy that is clean while reducing carbon emissions and other environmental impacts such as water withdrawals, consumption, and contamination.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

A Novel Workflow for Coupled Simulation of Hydraulic Stimulation with Simultaneous Injection of Proppant

Enhanced Geothermal Systems (EGS) are located in impermeable host rock. Therefore, to achieve promising circulation, hydraulic stimulation is a key factor. Stimulation involves injecting a combination of fluids and proppant particles into existing fractures under high pressure. The effectiveness of stimulation depends on a variety of different factors, including the pressurization scheme and the optimal choice of carrying fluid and proppant particles to be used. For example, high-density particles can settle out of the injected slurry quickly, whereas lighter particles as well as a dense carrying fluid allow for a long transport into the reservoir. A numerical tool is therefore essential to take all these factors into account and to make robust predictions about the performance of the hydraulic stimulation. We present a novel computational application for coupled numerical simulation of hydraulic stimulation with concurrent injection of proppant in a fractured geothermal reservoir. This application is based on the open-source MOOSE framework that has been enriched with a set of equations to account for the circulation of proppant-laden slurries. It accounts for both the fluid and proppant components of the mixture, as well as particle-driven processes that include gravity settling, particle-particle interactions, and strong density and viscosity contrasts. A particular challenge is the mutual coupling with fracture mechanical processes in a propagating fracture using the FE code Defmod. Aperture and fluid pressure on one side and slurry density and viscosity changes on the other side interact and affect each other. Their basic understanding is therefore essential for the success of the stimulation. We compare our application to common numerical benchmark problems for both slurry flow and hydraulic stimulation.

15 GEOTHERMAL ENERGY↗

NASA NTRS1978

Studies in optical parallel processing

Threshold and A/D devices for converting a gray scale image into a binary one were investigated for all-optical and opto-electronic approaches to parallel processing. Integrated optical logic circuits (IOC) and optical parallel logic devices (OPA) were studied as an approach to processing optical binary signals. In the IOC logic scheme, a single row of an optical image is coupled into the IOC substrate at a time through an array of optical fibers. Parallel processing is carried out out, on each image element of these rows, in the IOC substrate and the resulting output exits via a second array of optical fibers. The OPAL system for parallel processing which uses a Fabry-Perot interferometer for image thresholding and analog-to-digital conversion, achieves a higher degree of parallel processing than is possible with IOC.

Lee, S. H.↗

NASA NTRSDate not supplied

Overview of the SPARC Reanalysis Intercomparison Project (S-RIP) during 2013-2020

The Stratosphere-troposphere Processes And their Role in Climate (SPARC) project is one of the four core projects of the World Climate Research Programme (WCRP). Researchers interested in SPARC use global atmospheric reanalysis products to understand a wide range of processes and variability in the atmosphere, to validate chemistry climate models, and to investigate and identify climate change. The SPARC Reanalysis Intercomparison Project (S-RIP) was initiated in 2011 and officially started in 2013 to conduct a coordinated intercomparison of all major global atmospheric reanalysis data sets. The S-RIP has been aiming at writing up an assessment report in the SPARC report series (to be published by the end of 2020) (1) on overall quality of temperature, winds, ozone, and water vapor data, (2) on more process- and region-oriented evaluation of the Brewer–Dobson circulation, extratropical stratosphere-troposphere coupling, extratropical upper troposphere and lower stratosphere, the tropical tropopause layer, the quasi-biennial oscillation, polar processes, and the upper stratosphere and lower mesosphere, and (3) with a coordinated description of the reanalysis systems. We also have an inter-journal special issue on "The SPARC Reanalysis Intercomparison Project (S-RIP)" in Atmospheric Chemistry and Physics (ACP) and Earth System Science Data (ESSD). In the presentation, we will discuss key findings and recommendations as well as the evaluation of this rst phase of the S-RIP activity.

Masatomo Fujiwara↗

DOE OSTI2025

A GPU Accelerated Mixed‐Precision Finite Difference Informed Random Walker (FDiRW) Solver for Strongly Inhomogeneous Diffusion Problems

In nature, many complex multi‐physics coupling problems exhibit significant diffusivity inhomogeneity, where one process occurs several orders of magnitude faster than others temporally. Simulating rapid diffusion alongside slower processes demands intensive computational resources due to the necessity for small time steps. To address these computational challenges, we have developed an efficient numerical solver named Finite Difference informed Random Walker (FDiRW). In this study, we propose a GPU‐accelerated, mixed‐precision configuration for the FDiRW solver to maximize efficiency through GPU multi‐threaded parallel computation and lower precision computation. Numerical evaluation results reveal that the proposed GPU‐accelerated mixed‐precision FDiRW solver can achieve a 117× speedup over the CPU baseline, while an additional 1.75× speedup is achieved by employing lower precision GPU computation. Notably, for large model sizes, the GPU‐accelerated mixed‐precision FDiRW solver demonstrates strong scaling with the number of nodes used in simulation. When simulating radionuclide absorption processes by porous wasteform particles with a medium‐sized model of 192 × 192 × 192, this approach reduces the total computational time to 10 min, enabling the simulation of larger systems with strongly inhomogeneous diffusivity.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

River–aquifer interactions enhancing evapotranspiration in a semiarid riparian zone: A modelling study

The hydrologic flows across the river–aquifer interface play an important role in groundwater dynamics and biogeochemical reactions within the subsurface; however, little is known about the effects of river–aquifer interactions on land surface processes. In this study, we developed a fully coupled three-dimensional (3D) land surface and subsurface model at a high resolution (~1 km) that accounts for high-frequency hydrologic exchange flow conditions to investigate how river–aquifer interactions modulate surface water budgets in the Upper Columbia-Priest Rapids watershed, a typical semiarid watershed located in the northwestern United States where river stage fluctuates in response to reservoir releases changing. Our results show that the spatiotemporal dynamics of river–aquifer interactions are highly heterogeneous, driven mainly by river-stage fluctuations. Adding 6.64 × 10 6 m 3 year –1 of water over the watershed from the river to groundwater owing to the lateral flow, river–aquifer interactions led to an increase in soil evaporation and transpiration supplied by higher soil moisture content, particularly in deeper subsurface. In a hypothetic future scenarios where a 5-m rise in river stage was assumed, the hydrologic flow exchange rates were intensified, resulting in higher surface water over the entire watershed. Overall, lateral flow induced by river–aquifer exchanges leads to an increase in evapotranspiration of ~75% in the historical period and of ~83% in the hypothetical future scenario. Finally, our study demonstrates the potential of coupled model as an effective tool for understanding river–aquifer–land surface interactions, and indicates that river–aquifer interactions fundamentally alter the water balance of the riparian zone for the semiarid watershed and will likely become more frequent and intense in the future under the effects of climate change.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Extending TOUGH + HYDRATE with a parallel particle transport simulator: numerical investigation of sand production during gas production from hydrate deposits

A new parallel code for simulating particle transport in porous media is integrated with the TOUGH + HYDRATE simulator to investigate sand production associated with gas production from unconsolidated gas hydrate-bearing sediments (HBS). Here, the parallel coupled simulator is named THMPT and uses the integral finite difference method to describe the Darcian and non-Darcian flow of fluids and heat transport, the finite element method to describe the associated geomechanical changes, and the discrete element method to track the trajectory of individual sand particles within the HBS. The THMPT simulator is written in Fortran, incorporates multiple optimized algorithms, and can comprehensively address the coupled flow, thermal, chemical, geomechanical, and particle transport processes that characterize the system behaviors during gas production from HBS. The simulator can capture all processes involved in sand particle transport in porous media, including sand detachment, collision, clogging (i.e., bridging), and migration. A benchmark case study of sand production in the course of depressurization-induced gas production from a representative HBS reveals various distinct microscopic particle migration mechanisms and the adverse impact of sand particle detachment, transport, and clogging. The numerical investigation also examines the effect of bottomhole pressure on mitigating sand production. The simulation results indicate that sand clogging near the wellbore significantly reduces permeability, decreasing gas production by at least 50%. Lastly, the efficiency of gravel packing in mitigating sand production is numerically evaluated, revealing that the structure of the porous media appears to profoundly influence the macroscopic motion behavior of sand particles and sand clogging characteristics.

discrete element method↗

DOE OSTI2021

Nonrad: Computing nonradiative capture coefficients from first principles

Point defects in semiconductor crystals provide a means for carriers to recombine nonradiatively. This recombination process impacts the performance of devices. We present the Nonrad code that implements the first-principles approach of Alkauskas et al. (2014) [8] for the evaluation of nonradiative capture coefficients based on a quantum-mechanical description of the capture process. An approach for evaluating electron-phonon coupling within the projector augmented wave formalism is presented. We also show that the common procedure of replacing Dirac delta functions with Gaussians can introduce errors into the resulting capture rate, and implement an alternative scheme to properly account for vibrational broadening. Finally, we assess the accuracy of using an analytic approximation to the Sommerfeld parameter by comparing with direct numerical evaluation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗