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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 1,369 records · Page 76
All sourcesNASA NTRSDOE OSTI
NASA NTRS2004

Simulation and Analysis of Three-Phase Rectifiers for Aerospace Power Applications

Due to the nature of planned planetary missions, fairly large advanced power systems are required for the spacecraft. These future high power spacecrafts are expected to use dynamic power conversion systems incorporating high speed alternators as three-phase AC electrical power source. One of the early design considerations in such systems is the type of rectification to be used with the AC source for DC user loads. This paper address the issues involved with two different rectification methods, namely the conventional six and twelve pulses. Two circuit configurations which involved parallel combinations of the six and twelve-pulse rectifiers were selected for the simulation. The rectifier s input and output power waveforms will be thoroughly examined through simulations. The effects of the parasitic load for power balancing and filter components for reducing the ripple voltage at the DC loads are also included in the analysis. Details of the simulation circuits, simulation results, and design examples for reducing risk from damaging of spacecraft engines will be presented and discussed.

Truong, Long V.↗
DOE OSTI2024

Simulating of magnetic reconnection in solar flares

Magnetic reconnection is an astrophysical process where neighboring magnetic field lines running anti-parallel are reconfigured. Observations of solar flares are what pushed for serious research regarding magnetic reconnection as it seemed to be the underlying mechanism. The reconfiguration of the field lines results in an explosive release of energy as magnetic field energy is converted into plasma kinetic and thermal energies. Our work begins with Athena++, an astrophysical magnetohydrodynamic (MHD) simulation code, and an existing magnetic reconnection setup.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Prediction and uncertainty quantification of shale well performance using multifidelity Monte Carlo

Uncertainty quantification is an integral component of reservoir management, especially considering the inherent uncertainty in subsurface systems. While a standard practice to estimate the uncertainty, Monte Carlo (MC) simulation is computationally intense when the sampling population comprises high-fidelity simulations. Alternatively, the Multi-fidelity Monte Carlo (MFMC) simulation overcomes this computational intensity by integrating low- and high-fidelity simulations. Our goal is to minimize the number of expensive high-fidelity simulations while maintaining accuracy and using numerous fast and cheap low-fidelity simulations to efficiently sample to input parameter space of interest. We selected gas production from unconventional wells to demonstrate the potential speedups and accuracy of the MFMC approach. The model fidelity usually determines the trade-off between accuracy and efficiency. While the high-fidelity model is more accurate, the low-fidelity model is more efficient. Our high-fidelity simulation includes reservoir simulations of a hydraulically fractured well. On the other hand, our low-fidelity model comprises the parallel-plate flow model. We used differential programming to efficiently solve the 1D flow model, where automatic differentiation is used to efficiently compute the gradients. We matched the production profile of high-fidelity simulations with our low-fidelity simulations. Then, we used a support vector regression to map the high- and low-fidelity input parameters. The mapping function is essential to tune the low-dimensional parameter space of the low-fidelity model to the high-dimensional parameter space of the high-fidelity model. We found that we can use a combination of 9 high fidelity and 10,000 low fidelity simulations to efficiently and accurately simulate pressure management. This method is at least two orders of magnitude faster than only using high-fidelity simulations. Finally, from a broader perspective, MFMC could efficiently estimate the uncertainty of various systems and models, integrating low- and high-fidelity models.

04 OIL SHALES AND TAR SANDS↗
NASA NTRS2010

Analysis, Simulation, and Verification of Knowledge-Based, Rule-Based, and Expert Systems

Mathematically sound techniques are used to view a knowledge-based system (KBS) as a set of processes executing in parallel and being enabled in response to specific rules being fired. The set of processes can be manipulated, examined, analyzed, and used in a simulation. The tool that embodies this technology may warn developers of errors in their rules, but may also highlight rules (or sets of rules) in the system that are underspecified (or overspecified) and need to be corrected for the KBS to operate as intended. The rules embodied in a KBS specify the allowed situations, events, and/or results of the system they describe. In that sense, they provide a very abstract specification of a system. The system is implemented through the combination of the system specification together with an appropriate inference engine, independent of the algorithm used in that inference engine. Viewing the rule base as a major component of the specification, and choosing an appropriate specification notation to represent it, reveals how additional power can be derived from an approach to the knowledge-base system that involves analysis, simulation, and verification. This innovative approach requires no special knowledge of the rules, and allows a general approach where standardized analysis, verification, simulation, and model checking techniques can be applied to the KBS.

Hinchey, Mike↗
DOE OSTI2025

Direct numerical simulations for hybrid rocket boundary layers: Performance modeling and scaling

This paper presents a comprehensive performance and scaling analysis of direct numerical simulations for reacting boundary layers, focusing on slab burner configurations. Using a PETSc-based finite volume CFD framework, the study evaluates the scalability and computational cost of flow, chemistry, and radiation evaluations across 2D and 3D simulations. Polymethyl methacrylate (PMMA) is the fuel with pure O 2 as the oxidizer, modeled using a detailed chemical kinetics mechanism with 113 species and 660 reactions. A ray-tracing-based radiation solver, designed for distributed memory applications, is implemented to model radiation heat transfer. Parallel scalability is analyzed for the coupled flow, chemistry, and radiation heat transfer processes. Weak and strong scaling studies are conducted on up to 15,000 computational ranks, revealing robust performance when flow cells exceed 200 per rank. Chemistry evaluations dominate the computational cost in large 3D simulations, accounting for approximately 40% of the total runtime, while flow processes contribute around 35%, and radiation solver contributions remain below 10% due to reduced evaluation frequencies. GPU accelerated chemistry evaluation, implemented with Zero-RK, demonstrates significant promise, achieving up to a 4x speedup for workloads exceeding 30,000 cells per GPU. However, diminishing returns are observed for smaller workloads due to CPU-GPU communication overhead. This study identifies key challenges, including memory bottlenecks and the effects of domain partitioning on flow scalability, while highlighting the potential of GPU-accelerated chemistry to reduce computational costs. In conclusion, these findings provide realizable run configurations for 2D, 3D, and GPU-accelerated cases, offering insights for optimizing reactive flow solvers.

CFD Scalability↗
NASA NTRS1998

Static Performance of a Wing-Mounted Thrust Reverser Concept

An experimental investigation was conducted in the Jet-Exit Test Facility at NASA Langley Research Center to study the static aerodynamic performance of a wing-mounted thrust reverser concept applicable to subsonic transport aircraft. This innovative engine powered thrust reverser system is designed to utilize wing-mounted flow deflectors to produce aircraft deceleration forces. Testing was conducted using a 7.9%-scale exhaust system model with a fan-to-core bypass ratio of approximately 9.0, a supercritical left-hand wing section attached via a pylon, and wing-mounted flow deflectors attached to the wing section. Geometric variations of key design parameters investigated for the wing-mounted thrust reverser concept included flow deflector angle and chord length, deflector edge fences, and the yaw mount angle of the deflector system (normal to the engine centerline or parallel to the wing trailing edge). All tests were conducted with no external flow and high pressure air was used to simulate core and fan engine exhaust flows. Test results indicate that the wing-mounted thrust reverser concept can achieve overall thrust reverser effectiveness levels competitive with (parallel mount), or better than (normal mount) a conventional cascade thrust reverser system. By removing the thrust reverser system from the nacelle, the wing-mounted concept offers the nacelle designer more options for improving nacelle aero dynamics and propulsion-airframe integration, simplifying nacelle structural designs, reducing nacelle weight, and improving engine maintenance access.

Asbury, Scott C.↗
NASA NTRS1985

NASA welding assessment program

A program was conducted to demonstrate the cycle life capability of welded solar cell modules relative to a soldered solar cell module in a simulated low earth orbit thermal environment. A total of five 18-cell welded (parallel gap resistance welding) modules, three 18-cell soldered modules, and eighteen single cell samples were fabricated using 2 x 4 cm silicon solar cells from ASEC, fused silica cover glass from OCLI, silver plated Invar interconnectors, DC 93-500 adhesive, and Kapton-Kevlar-Kapton flexible substrate material. Zero degree pull strength ranged from 2.4 to 5.7 lbs for front welded contacts (40 samples), and 3.5 to 6.2 lbs for back welded contacts (40 samples). Solar cell cross sections show solid state welding on both front and rear contacts. The 18-cell welded modules have a specific power of 124 W/kg and an area power density of 142 W/sq m (both at 28 C). Three welded and one soldered module were thermal cycle tested in a thermal vacuum chamber simulating a low earth orbit thermal environment.

Patterson, R. E.↗
NASA NTRS2018

Dynamic Power Convertor Development for Radioisotope Power Systems at NASA GRC

The Thermal Energy Conversion Branch at NASA Glenn Research Center (GRC) is supporting the development of high-efficiency power convertors in support of Radioisotope Power System (RPS) development. Significant progress was made towards such a system that utilized Stirling conversion machines during the 2001 to 2015 timeframe. Flight development of the Advanced Stirling Radioisotope Generator (ASRG) was cancelled in 2013 by the Department of Energy (DOE) and NASA Headquarters primarily due to budget constraints, and the Advanced Stirling Convertor (ASC) technology contract was subsequently concluded in 2015. A new chapter of technology development has recently been initiated by the NASA RPS Program. This new effort is considering all dynamic power convertor options, such as Stirling and Brayton cycles. Four convertor development contracts supporting this effort were awarded in 2017. The awarded contracts include two free-piston Stirling, one thermoacoustic Stirling, and one turbo-Brayton designs. The technology development contracts each consist of up to three phases: Design, Fabricate, and Test. As of May 2018, all contracts have completed the Design Phase, and each underwent a design review with an independent review board. Two of the contracts have been awarded the Phase 2 option for fabrication. Convertors manifesting from these development efforts will then undergo independent validation and verification at NASA facilities, which will consist of convertor performance and RPS viability demonstrations. Example tests include launch vibration simulation, performance mapping over the environmental temperature range, and static acceleration exposure. In parallel with this renewed development effort, NASA GRC is still demonstrating free-piston Stirling convertor technology using assets from previous projects. The Stirling Research Laboratory (SRL) is still operating 10 convertors from previous development projects. Four of which are flexure-bearing based, and the other six are gas-bearing based. One of the flexure-bearing convertors has accumulated over 110,000 hours of operation, and holds the current maintenance-free heat-engine run-time record. Another flexure-bearing convertor was recently manually shutdown after 105,620 hours of operation, then disassembled and inspected. This inspection produced a wealth of information about the effects of this amount of runtime on the technology's components. One of the engineering unit flexure-bearing convertors recently underwent launch simulation vibration test, a static acceleration exposure up to 20 g, and was then placed on extended operation. Amongst the gas-bearing convertors, the longest running unit has accumulated over 70,000 hours of operation. Four high-fidelity gas-bearing convertors from the ASRG project are still operating continuously, for which the longest runtime has reached 26,000 hours.

Oriti, Salvatore↗
NASA NTRS2007

A Queue Simulation Tool for a High Performance Scientific Computing Center

The NASA Center for Computational Sciences (NCCS) at the Goddard Space Flight Center provides high performance highly parallel processors, mass storage, and supporting infrastructure to a community of computational Earth and space scientists. Long running (days) and highly parallel (hundreds of CPUs) jobs are common in the workload. NCCS management structures batch queues and allocates resources to optimize system use and prioritize workloads. NCCS technical staff use a locally developed discrete event simulation tool to model the impacts of evolving workloads, potential system upgrades, alternative queue structures and resource allocation policies.

Spear, Carrie↗
NASA NTRS1995

Simulation study of the role of ion kinetics in low-frequency wave train evolution

The evolution of uniform, parallel propagating, low-frequency (less than or approx. ion cyclotron) wave trains is followed with a one-dimensional hybrid numerical code with fluid electrons and particle ions. We show that moderate amplitude (delta B/B less than 1/2) wave trains give instabilities and saturated states which differ completely from pure fluid evolution. This is most clearly seen when beta greater than 1 and instability exists for wavenumbers both below and above the wavenumber of an inital, left-handed wave train or pump wave. For corresponding parameters a fluid theory gives only a narrow range of instability above the pump wavenumber where decay and beat instabilities can occur. in simulations wave energy inverse cascades to smaller wavenumbers and into a greater number of forward than backward going waves. In fluids energy by decay goes mostly to backward ones of smaller wavenumber, and energy by beat goes mostly to forward ones of larger wavenumber. Neither fluid instability explains simulation results. The instability is saturated by thermalizing ions and sometimes exciting small wavenumber electrostatic or acoustic modes. In contrast, saturation in fluids first occurs by generating the harmonics of the growing linear modes. Harmonic generation is mostly absent in simulations. Simulations are carried out to long times and mostly reach a limit beyond which no further significant evolution can occur. Application to Alfvenic fluctuations in the solar wind is discussed.

Vasquez, Bernard J.↗
DOE OSTI2024

Pilgrim Hot Springs: GEOPHIRES Inputs and Outputs for Direct-Use Geothermal District Heating and Cooling

This dataset includes files for a techno-economic analysis conducted using the GEOPHIRES simulator to examine the feasibility of expanding a larger district heating site in a remote location: Pilgrim Hot Springs, Alaska. Files included here are GEOPHIRES inputs and outputs for five different scenarios with varying demand, cycle, and system design characteristics to analyze. Also included is the link to the GEOPHIRES GitHub, as well as a link to the dataset that contains the energy modelling used to determine the heating demand for the district. For a list of the differences between scenarios, see the included "Input Overview.txt" file. Fields included in the input files are: subsurface technical parameters, surface technical parameters, financial parameters, capital and O&M parameters, as well as simulation parameters. The output files are case reports that summarize all equipment, reservoir characteristics, costs, and heating profiles.

15 GEOTHERMAL ENERGY↗
DOE OSTI2024

A meshless stochastic method for Poisson–Nernst–Planck equations

A plethora of biological, physical, and chemical phenomena involve transport of charged particles (ions). Its continuum-scale description relies on the Poisson–Nernst–Planck (PNP) system, which encapsulates the conservation of mass and charge. The numerical solution of these coupled partial differential equations is challenging and suffers from both the curse of dimensionality and difficulty in efficiently parallelizing. We present a novel particle-based framework to solve the full PNP system by simulating a drift–diffusion process with time- and space-varying drift. We leverage Green’s functions, kernel-independent fast multipole methods, and kernel density estimation to solve the PNP system in a meshless manner, capable of handling discontinuous initial states. The method is embarrassingly parallel, and the computational cost scales linearly with the number of particles and dimension. We use a series of numerical experiments to demonstrate both the method’s convergence with respect to the number of particles and computational cost vis-à-vis a traditional partial differential equation solver.

Chemistry↗
NASA NTRS2006

Validation of a Pressure-Based Combustion Simulation Tool Using a Single Element Injector Test Problem

The traditional design and analysis practice for advanced propulsion systems, particularly chemical rocket engines, relies heavily on expensive full-scale prototype development and testing. Over the past decade, use of high-fidelity analysis and design tools such as CFD early in the product development cycle has been identified as one way to alleviate testing costs and to develop these devices better, faster and cheaper. Increased emphasis is being placed on developing and applying CFD models to simulate the flow field environments and performance of advanced propulsion systems. This necessitates the development of next generation computational tools which can be used effectively and reliably in a design environment by non-CFD specialists. A computational tool, called Loci-STREAM is being developed for this purpose. It is a pressure-based, Reynolds-averaged Navier-Stokes (RANS) solver for generalized unstructured grids, which is designed to handle all-speed flows (incompressible to hypersonic) and is particularly suitable for solving multi-species flow in fixed-frame combustion devices. Loci-STREAM integrates proven numerical methods for generalized grids and state-of-the-art physical models in a novel rule-based programming framework called Loci which allows: (a) seamless integration of multidisciplinary physics in a unified manner, and (b) automatic handling of massively parallel computing. The objective of the ongoing work is to develop a robust simulation capability for combustion problems in rocket engines. As an initial step towards validating this capability, a model problem is investigated in the present study which involves a gaseous oxygen/gaseous hydrogen (GO2/GH2) shear coaxial single element injector, for which experimental data are available. The sensitivity of the computed solutions to grid density, grid distribution, different turbulence models, and different near-wall treatments is investigated. A refined grid, which is clustered in the vicinity of the solid walls as well as the flame, is used to obtain a steady state solution which may be considered as the best solution attainable with the steady-state RANS methodology. From a design point of view, quick turnaround times are desirable; with this in mind, coarser grids are also employed and the resulting solutions are evaluated with respect to the fine grid solution.

Thakur, Siddarth↗
NASA NTRS2018

Dynamic Power Convertor Development for Radioisotope Power Systems at NASA Glenn Research Center

The Thermal Energy Conversion Branch at NASA Glenn Research Center (GRC) is supporting the development of high-efficiency power convertors for use in Radioisotope Power Systems (RPS). Significant progress was made towards such a system that utilized Stirling conversion during the 2001 to 2015 timeframe. Flight development of the Advanced Stirling Radioisotope Generator (ASRG) was cancelled in 2013 by the Department of Energy (DOE) and NASA Headquarters primarily due to budget constraints, and the Advanced Stirling Convertor (ASC) technology contract was subsequently concluded in 2015. A new chapter of technology development has recently been initiated by the NASA RPS Program. This effort is considering all dynamic power convertor options, such as Stirling and Brayton cycles. Four convertor development contracts supporting this effort were awarded in 2017. The awarded contracts include two free-piston Stirling, one thermoacoustic Stirling, and one turbo-Brayton designs. The technology development contracts each consist of up to three phases: Design, Fabricate, and Test. As of May 2018, all contracts have completed the Design Phase, and each underwent a design review with an independent review board. Three of the contracts are planned to execute the Phase 2 option for fabrication. Convertors manifesting from these development efforts will then undergo independent validation and verification at NASA facilities, which will consist of convertor performance and RPS viability demonstrations. Example tests include launch vibration simulation, performance mapping over the environmental temperature range, and static acceleration exposure. In parallel with this renewed development effort, NASA GRC is still demonstrating free-piston Stirling convertor technology using assets from previous projects. The Stirling Research Laboratory (SRL) is still operating several convertors from previous development projects which have similarities and relevance to current contract designs. Four of which are flexure-bearing based, and another six are gas-bearing based. One of the flexure-bearing convertors has accumulated over 110,000 hours of operation, and holds the current record for maintenance-free heat-engine run-time. Another flexure-bearing convertor was recently manually shutdown after 105,620 hours of operation, then disassembled and inspected. This inspection produced a wealth of information about the effects of this amount of runtime on the technology's components. One of the engineering unit flexure-bearing convertors recently underwent launch simulation vibration test, a static acceleration exposure up to 20 g, and was then placed on extended operation. Amongst the gas-bearing convertors, the longest running unit has accumulated over 70,000 hours of operation. Four high-fidelity gas-bearing convertors from the ASRG project are still operating continuously, for which the longest runtime has reached 28,000 hours.

Oriti, Salvatore M.↗
NASA NTRS2018

Dynamic Power Convertor Development for Radioisotope Power Systems at NASA Glenn Research Center

The Thermal Energy Conversion Branch at NASA Glenn Research Center is supporting the development of high-efficiency power convertors for use in radioisotope power systems (RPS). Significant progress was made toward such a system that utilized Stirling conversion during the 2001 to 2015 timeframe. Flight development of the Advanced Stirling Radioisotope Generator (ASRG) was canceled in 2013 by the U.S. Department of Energy (DOE) and NASA Headquarters primarily due to budget constraints, and the Advanced Stirling Convertor (ASC) technology contract was subsequently concluded in 2015. A new chapter of technology development has recently been initiated by the NASA RPS Program. This effort is considering all dynamic power convertor options, such as Stirling and Brayton cycles. Four convertor development contracts supporting this effort were awarded in 2017. The awarded contracts include two free-piston Stirling, one thermoacoustic Stirling, and one turbo-Brayton design. The technology development contracts each consist of up to three phases: design, fabrication, and test. As of May 2018, all contracts have completed the design phase, and each underwent a design review with an independent review board. Three of the contracts are planned to execute the phase 2 option for fabrication. Convertors manifesting from these development efforts will then undergo independent validation and verification (IV and V) at NASA facilities, which will consist of convertor performance and RPS viability demonstrations. Example tests include launch vibration simulation, performance mapping over the environmental temperature range, and static acceleration exposure. In parallel with this renewed development effort, Glenn is still demonstrating free-piston Stirling convertor technology using assets from previous projects. The Stirling Research Laboratory (SRL) is still operating several convertors from previous development projects, which have similarities and relevance to current contract designs. Four of these are flexure-bearing based and another six are gas bearing based. One of the flexure-bearing convertors has accumulated over 110,000 h of operation and holds the current record for maintenance-free heat-engine run time. Another flexure-bearing convertor was recently manually shut down after 105,620 h of operation, then disassembled and inspected. This inspection produced a wealth of information about the effects of this amount of run time on the technology's components. One of the engineering unit flexure-bearing convertors recently underwent a launch simulation vibration test, a static acceleration exposure up to 20 g, and was then placed on extended operation. Among the gas-bearing convertors, the longest running unit has accumulated over 70,000 h of operation. Four high-fidelity gas-bearing convertors from the ASRG project are still operating continuously for which the longest run time has reached 28,000 h.

Oriti, Salvatore M.↗
NASA NTRS1990

Simulation studies of electron acceleration by ion ring distributions in solar flares

A 2.5-dimensional fully relativistic EM, particle-in-cell code (PIC) is used to investigate a potential electron acceleration mechanism in solar flares. The free energy is provided by ions which have a ring velocity distribution about the magnetic-field direction. Ion rings may be produced by perpendicular shocks, which could in turn be generated by the super-Alfvenic motion of magnetic flux tubes emerging from the photosphere or by coronal mass ejections. Such ion distributions are known to be unstable to the generation of lower hybrid waves, which have phase velocities in excess of the electron thermal speed parallel to the field and can, therefore, resonantly accelerate electrons in that direction. The simulations show the transfer of perpendicular ion energy to energetic electrons via lower hybrid wave turbulence. With plausible ion ring velocities, the process can account for the observationally inferred fluxes and energies of non-thermal electrons during the impulsive phase of flares.

Mcclements, K. G.↗
DOE OSTI2020

Tandem particle-slurry batch reactors for solar water splitting (Final Scientific/Technical Report)

Economically, particle slurry reactors are projected to be one of the most promising technologies for solar photoelectrochemical hydrogen production, according to a 2009 techno-economic analysis commissioned by the US DOE and performed by Directed Technologies, Inc. The Fuel Cell Technologies Office’s Multi-Year Research, Development and Demonstration (MYRD&D) goals and targets are to reduce the cost of H 2 produced from renewable sources at the plant gate (i.e. not including delivery, dispensing, or storage) to < $2.00/gge, equivalent to ~$2.00/kg H 2 . Research results from our techno-economic modeling research suggest that this target could be met using particle slurry reactors assuming STH efficiencies in the range of 5 – 10%, materials lifetimes of < 1 year, and nanoparticles that cost up to 20 times more than projected costs of TiO 2 -coated Fe 2 O 3 nanoparticles. Although most large worldwide research efforts directed at solar photoelectrochemical hydrogen production focus on wafer-based designs, the projected lower cost for a particle slurry reactor at these disparate projected STH efficiencies clearly suggests that particle slurry reactors could be a scalable and deployable technology, assuming several challenges are overcome. These major technological challenges include the demonstration of a vertically-stacked-vessel architecture that is capable of operating sustainably while mostly relying on diffusion and natural convection to mix the redox shuttles between the vessels, and the demonstration that photocatalyst particles can operate at an overall 1% STH efficiency or larger when incorporated into this two-vessel design. Our research adds to the understanding of photocatalytic reactors for solar water splitting through numerical modeling results and experimental results. Numerical models were developed to simulate relevant device physics including particle and reactor dimensions which affect optical, transport, and rheological properties, electrocatalytic and photovoltaic properties of particles at various temperatures, and properties of redox shuttles and separators. Moreover, theoretical maximum solar-to-hydrogen efficiencies for ensembles of particles like in photocatalyst reactors were modeled and simulated and shown to equal or exceed those of photoelectrochemical designs under most scenarios. These results help determine constraints on the reactor that will enable more optimal designs for future prototypes. In parallel, experiments were performed to identify the most effective redox shuttles and to empirically validate the numerical models and simulations. Toward the latter, state-of-the-art light-absorbing particles and electrocatalysts were synthesized and characterized physically and photoelectrochemically for water electrolysis and redox chemistry with redox shuttles in the form factor of mesoporous electrodes and free-floating particles. The most promising materials candidates were used in a suspension reactor to evaluate performance toward photocatalytic H 2 production and results from the two measurements were compared. Predominantly, state-of-the-art cocatalyst-modified Rh-doped SrTiO 3 and BiVO 4 particles were further characterized to assess for their ability to perform visible-light-driven H 2 and O 2 evolution, respectively, and results were similar to those reported for the state-of-the-art in the peer-reviewed literature. Outcomes from this work inform the public of the effectiveness and promise of solar photocatalytic water splitting for clean and renewable hydrogen production. This work may also help increase research interest and funding for photocatalysis projects, which will accelerate development of a technology that will benefit the public by generating fuel while emitting few greenhouse gases and pollutants.

08 HYDROGEN↗
DOE OSTI2025

Alquimia v1.0: a generic interface to biogeochemical codes – a tool for interoperable development, prototyping and benchmarking for multiphysics simulators

Alquimia v1.0 is a generic interface to geochemical solvers that facilitates development of multiphysics simulators by enabling code coupling, prototyping and benchmarking. The interface enforces the function arguments and their types for setting up, solving, serving up output data and carrying out other common auxiliary tasks while providing a set of structures for data transfer between the multiphysics code driving the simulation and the geochemical solver. Alquimia relies on a single-cell approach that permits operator splitting coupling and parallel computation. We describe the implementation in Alquimia of two widely used open-source codes that perform geochemical calculations: PFLOTRAN and CrunchFlow. We then exemplify its use for the implementation and simulation of reactive transport in porous media by two open-source flow and transport simulators: Amanzi and ParFlow. We also demonstrate its use for the simulation of coupled processes in novel multiphysics applications including the effect of multiphase flow on reaction rates at the pore scale with OpenFOAM, the role of complex biogeochemical processes in land surface models such as the E3SM Land Model (ELM) and the impact of surface–subsurface hydrological interactions on hydrogeochemical export from watersheds with the Advanced Terrestrial Simulator (ATS). These applications make it apparent that the availability of a well-defined yet flexible interface has the potential to improve the software development workflow, freeing up resources to focus on advances in process models and mechanistic understanding of coupled problems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗