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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

BlueCRAB Domain Overlapping Coupling: Theory & Verification

Coupling low- and high-fidelity codes is a useful way to model complex engineering systems. Thanks to the high-fidelity code, complex phenomena can be resolved in areas of the system where this is required, yet the efficiency of the lower-fidelity code is still retained in modeling the rest of the system. This document details the theory and implementation of coupling two different thermal-hydraulic codes: the system thermal-hydraulics (STH) code System Analysis Module (SAM) and the coarse-mesh computational fluid dynamics (CFD) code Pronghorn. Both applications are included in the Comprehensive Reactor Analysis Bundle (BlueCRAB) code suite and are based on the Multiphysics Object-Oriented Simulation Environment (MOOSE) framework. The domain overlapping (DO) coupling approach was adopted, as it offers proven advantages over more conventional domain decomposition methods. In the DO coupling, SAM provides Pronghorn with boundary conditions that depend on the system-level simulation of the entire plant. In return, the overlapping coupled SAM components–termed “surrogate components”–receive friction factors and source terms computed online based on the Pronghorn simulation. The framework is designed to be generic and enable coupling regardless of geometry and the number of inlet/outlet boundaries in the DO coupled domain. The developed method leads to consistent pressure drops, enthalpies, and scalar concentrations when comparing the coupled SAM and Pronghorn simulations. This document presents the DO coupling approach, along with two verification and two demonstration cases. The proposed problems explore different physical aspects relevant to nuclear reactor analysis, including buoyancy-driven flows, complex flow patterns, and multiple inlets and outlets. Periodically, new versions of this “BlueCRAB Domain Overlapping Coupling: Theory & Verification” report will be issued to reflect future developments and verification tests.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

COUPLING SMOOTHED PARTICLE HYDRODYNAMICS WITH FINITE ELEMENT METHOD TO SIMULATE RESIDUAL STRESSES FROM FRICTION STIR PROCESSING

Friction stir processing (FSP) is a solid-state material processing technique that locally modifies the microstructure but also induces undesirable residual stresses. A robust numerical model for the FSP can help in mitigating these residual stresses. Heat source models within a finite element method (FEM) framework suffer from inaccuracies. In contrast, smoothed particle hydrodynamics (SPH) model that explicitly captures the material flow near the tool and the associated heat generation are accurate. However, the computational expense of SPH simulations can be prohibitive. In this work, we propose a coupled SPH-FEM framework. SPH is used to model the heat generation accurately near the tool and which is then inserted into to the FEM model as a heat source. To verify this proposed coupling approach, a test case is set up with typical FSP conditions and it is modeled in both SPH and SPH-FEM. The temperatures profiles were compared after the simulations have reached steady-state temperatures. The similarity of the temperature profiles from SPH-FEA and SPH validated the proposed coupling approach. This proposed approach achieves the accuracy of the SPH method while potentially retaining the low computational expense of FEM.

smoothed particle hydrodynamics, Finite Element Me↗
DOE OSTI2022

Atomic isotropic hyperfine properties for first row elements (B–F) revisited

Benchmark quality isotropic hyperfine properties have been obtained for first row elements (B–F) using a systematic composite approach consisting of a sequence of core/valence correlation consistent basis sets, up through aug-cc-pCV8Z, along with configuration interaction and coupled cluster theory methods. The best nonrelativistic final values (in MHz) are 10.64 (B), 20.22 (C), 10.59 (N), –31.74 (O), and 318.30 (F) and are in very good agreement with available experimental values for these difficult-to-describe properties. Agreement is especially close in the case of N, which has the most accurate experimental value. The spin densities derived from the best composite level of theory were found to closely follow a simple quadratic scaling with the atomic number, Z. Finally, observed convergence rates in the 1-particle and n-particle expansions obtained here may be useful in judging likely accuracy that can be expected in studies of molecular systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Numerical Investigation of Fluid Flow and Space Charge in Liquid Argon Time Projection Chamber (LArTPC) Detectors

Overview This project focused on developing a high-fidelity numerical framework to simulate the multiphysics environment within Liquid Argon Time Projection Chamber (LArTPC) detectors. The primary objective was to characterize the complex interplay between ion transport, background fluid dynamics, and electric field distortions—a critical factor for the calibration and sensitivity of next-generation High Energy Physics experiments, such as DUNE. Technical Achievements The research successfully yielded a hybrid numerical space-charge solver utilizing a Cell-Centered Finite Volume Method (FVM) for ion transport coupled with a Finite Element Method (FEM) for electric potential. Key accomplishments include: • Verification & Validation: The 3-D solver was rigorously verified against 1-D analytical solutions, demonstrating high numerical accuracy in predicting space-charge-induced field deviations. • Field Distortion Analysis: 3D simulations revealed that space charge effects introduce significant non-uniformities in the electric field. Critically, the research identified that background LAr flow velocities, when comparable to ion drift velocities, markedly exacerbate these distortions. • Technology Transfer: The resulting source code and comprehensive user manuals were successfully transferred to collaborators at Fermilab, providing a portable computational tool for the broader scientific community. Challenges and Future Directions While the space-charge solver achieved all performance metrics, the integrated fluid dynamics modeling encountered convergence challenges stemming from the extreme 200-fold disparity in length scales between the detector's 37 mm inlet pipes and the 8-meter global domain. To address this, the project has identified a clear technical pivot toward Hierarchical Geometric Adaptive Mesh Refinement (HG-AMR). By implementing an h-type refinement strategy with hanging nodes, future iterations of this solver will be capable of resolving localized high-gradient inlet flows without the prohibitive computational costs of regular grids. This advancement, combined with data-driven uncertainty quantification based on MicroBooNE-style calibration, will enable the precise modeling of detector responses in large-scale cryogenic environments where direct measurement remains difficult. Impact The computational tools developed under this award provide a foundation for enhancing the energy resolution and spatial reconstruction of noble liquid detectors. By bridging the gap between theoretical fluid dynamics and experimental field calibration, this work supports the DOE’s mission to advance the frontiers of neutrino physics and dark matter detection.

42 ENGINEERING↗
DOE OSTI2023

Coupled Experimental and High-Temperature Discrete-Element Method Modeling Studies of Aluminosilicate Particle Handling in Concentrated Solar Power Environments

Chemically inert, aluminosilicate based particles have been investigated as both a thermal transport and sensible energy storage medium for concentrated solar power facilities. These particles will experience a wide range of operating temperatures (300-1000 K) and handling conditions (dense to dilute falling particle curtains, dense granular flows, or dense structures), requiring specially-designed and optimized infrastructures. The relative influence of collisional and frictional interactions between particles varies based on temperature-dependent particulate properties and greatly impacts the bulk, granular flow behavior. These underlying physics are captured using discrete element method modeling tools. However, this modeling method is computationally expensive as each particle position and interaction is tracked during the simulation. These modeling methods are further complicated by introducing temperature-dependent particle properties, high-temperature radiative exchange, and directional irradiation sources experienced by granular flows in concentrated solar power environments. Coupled experimental and numerical studies of aluminosilicate particles in rotary kilns and dense particle curtains were performed for bulk temperatures up to 1073 K. The three particle types investigated included Carbobead HSP 30 /60, Carbobead CP 30/60, and Granusil 4030. Temperature, spatial, and velocity profile data were extracted from experimental runs using embedded K-type thermocouple probes and particle image velocimetry techniques. Experimental and numerical studies were compared using spatial temperature profiles, velocity fields, and shape profiles of the bulk, granular flows. Numerical models were developed using commercially available discrete element method modeling software, Aspherix®. Existing Aspherix® functionality was expanded by introducing coupled radiative exchange modeling tools. The laboratory-scale rotary kiln was developed to investigate the steady-state heat and mass transfer performance of aluminosilicate particles based on particle type, bulk handling temperature, and wall roughness. The rotational speed of the rotary kiln was varied to control the relative impact of collisional and frictional effects upon the granular flow behavior. Heat and mass transfer performance was categorized based on the Froude number and the observed flow regimes of slipping, rolling, cascading, and centrifuging. Coupled discrete element method modeling studies were used to evaluate the effects of temperature-dependent, particulate mechanical properties upon bulk flow behavior and upon the relative effects of radiative, advective, and/or conductive heat transfer. A high-temperature (< 1073 K) falling particle curtain was similarly fabricated to investigate the heat and mass transfer performance of aluminosilicate particles in particle handling situations dominated by inter-particle collisions. The impact of particle type, flow preheat temperatures (< 1073K), and bulk mass flow rates were investigated upon the particle curtain shape, temperature, and velocity profiles. Coupled discrete element method modeling studies were performed to evaluate the varying impact of temperature-dependent, particulate mechanical properties on the bulk flow behavior and the temperature profile of the particle curtain.

14 SOLAR ENERGY↗
DOE OSTI2023

Delamination imaging in composites using cross-correlation method by non-contact air-coupled Lamb waves

Abstract This paper presents a cross-correlation damage detection technique using damage scattered waves of all directions cross-correlate with the incident waves for delamination imaging in carbon fiber reinforced polymer (CFRP) composite plate. The presented imaging can not only detect the delamination but also precisely quantify the damage with locations and sizes. First, a CFRP composite sample with interlaminar delamination by inserting the Teflon layer is designed and manufactured in house using the hot-press machine. And a three-dimensional model of composite sample is simulated using the finite element method. Next, the cross-correlation imaging algorithm is introduced in detail, and the cross-correlation imaging proof-of-concept study is conducted with the simulated Lamb waves in the composite sample. Finally, a fully non-contact air-coupled transducer and scanning laser Doppler vibrometer system with a single-mode Lamb wave method is established to actuate and sense the interrogating Lamb waves in the structure. The imaging method is experimentally implemented for the one delamination and two delaminations imaging and quantification.

Instruments & Instrumentation↗
DOE OSTI2021

An approach to separating Pu, U, and Ti from high-purity graphite for isotopic analysis by MC-ICP-MS

Information about elemental and isotopic systematics of ultra-trace level actinides (e.g. U and Pu) and main group elements (e.g. Ti) present within nuclear grade graphite is vital to the nuclear community for improved reactor operation and security. In support of this, extensive effort has been placed on improving analysis methods (i.e., inductively coupled plasma-mass spectrometry). However, significantly less effort has been devoted to the optimization of chemical separation methods. Within the separation community, commercially available Eichrom™ resins are often employed, as their elution characteristics for various elements have been well studied, but the direct optimization of actinides and trace metal separations from a single sample have not been widely investigated. Here, methods using various Eichrom pre-packed cartridges were explored to achieve separation of ultra-trace levels of U, Pu, and Ti from a variety of graphite samples. Once the validity of the combined separation scheme was established using certified reference materials, the method was applied to historic, unirradiated and irradiated, graphite samples. For all samples investigated, precise isotope ratio measurements for the titanium isotope systems were made.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Spectral characterization of flash and high flux x-ray radiographic sources with a magnetic Compton spectrometer

In this article, we present a new analysis method applied to revitalize permanent magnet Compton spectrometers used to measure photon energy spectra in the MeV range. The inversion of the measured electron distribution to determine the original photon distribution is achieved via a method of consistent coupled radiation transport and magnetic field mapping of the input photon spectra to the measured electron distribution. The method of linear least squares was used to perform the unfolding of the electron distribution to the initial photon spectra, without any assumptions made regarding the electron distribution. We present an application of this method to data from a nominal 19.4 MeV flash radiographic source (the first axis of the Dual Axis Radiographic Hydro-Test Facility) capable of generating 500 R @ 1 m in ~60 ns and a medical therapy source (a Scanditronix M22, Microtron) capable of variable energies with nominal endpoints of 6, 10, 15, and 20 MeV and an output of ~1000–2000 R/min @ 1 m. The results provide agreement between the modeled and unfolded experimentally measured photon spectra as quantified by statistical tests, from 1.5 to 20 MeV. Experimental results are presented as well as a discussion of the novel MCNP6-based simulations and methods for reconstruction of the spectra.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Enhancing the accuracy of XPS calculations: Exploring hybrid basis set schemes for CVS-EOMIP-CCSD calculations

Reliable computational methodologies and basis sets for modeling x-ray spectra are essential for extracting and interpreting electronic and structural information from experimental x-ray spectra. In particular, the trade-off between numerical accuracy and computational cost due to the size of the basis set is a major challenge, since molecular orbitals undergo extreme relaxation in the core-hole state. To gain clarity on the changes in electronic structure induced by the formation of a core-hole, the use of sufficiently flexible basis for expanding the orbitals, particularly for the core region, has been shown to be essential. This work focuses on the refinement of core-hole ionized state calculations using the equation-of-motion coupled cluster family of methods through an extensive analysis on the effectiveness of “hybrid” and mixed basis sets. In this investigation, we utilize the CVS-EOMIP-CCSD method in combination and construct hybrid basis sets piecewise from readily available Dunning’s correlation consistent basis sets in order to calculate x-ray ionization energies (IEs) for a set of small gas phase molecules. Our results provide insights into the impact of basis sets on the CVS-EOMIP-CCSD calculations of K-edge IEs of first-row p-block elements. Furthermore, these insights enable us to understand more about the basis set dependence of the core IEs computed and allow us to establish a protocol for deriving reliable and cost-effective theoretical estimates for computing IEs of small molecules containing such elements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

A review on advances in oxidative coupling of methane (OCM) for industrial use and prospects of CO 2 –H 2 O splitting integration

The discovery of shale gas reserves has encouraged the development of direct methods for methane conversion into valuable chemicals, offering an alternative to indirect approaches that involve an energy-intensive and intermittent syngas production step, leading to high CO 2 emissions. Amongst the direct methods, the oxidative coupling of methane (OCM) is a potential pathway to reduce CO 2 emissions and can produce commodity chemicals such as ethylene, a chemical regarded as central to the petrochemical industry. Even though OCM has been studied for over four decades, the technology still has not found commercial application. Amongst the challenges regarding industrial deployment of OCM, the most significant one is the requirement of a high ethylene yield of 30 % which is currently reported to be around 20 %. Moreover, the highly exothermic nature of the process and controlling the carbon selectivity over oxides of carbon (COx) is the heart of the problem. Numerous researchers have presented promising results in terms of catalysts, reactor designs and feeding strategies for OCM. However, due to lack of inclusiveness in the results, none of the combination of catalysts, reactors and system optimizations has been able to bring about its industrial viability. The current paper presents an extensive review of the noteworthy attempts to achieve industrial targets for OCM. Moreover, a comprehensive criteria is presented which highlights the desired end state for the industrial deployment of OCM technology. Furthermore, the criteria is based on literature survey and a comparison with industrially deployed ethylene production plants i.e., naphtha or ethane steam cracker plants. Finally, a novel integration technology is presented which includes a combination of OCM and CO 2 -H 2 O splitting in a chemical looping reactor design to enable efficient energy utilization and minimal heat losses to the environment.

CO2 Splitting↗
DOE OSTI2024

Quantifying Phospholipids in Organic Samples Using a Hydrophilic Interaction Liquid Chromatography–Inductively Coupled Plasma High-Resolution Mass Spectrometry (HILIC-ICP-HRMS) Method

Here, in this study, a novel method using hydrophilic interaction liquid chromatography (HILIC) coupled with inductively coupled plasma high-resolution mass spectrometry (ICP-HRMS) was introduced for the quantification of phospholipids in oil samples. The method employed a bridged ethyl hybrid (BEH) stationary phase HILIC column with a tetrahydrofuran (THF)/water mobile phase, enhancing the solubility and detection of phospholipids. During the study, a gradient/matrix effect on ICP-HRMS sensitivity was observed and successfully compensated for experimentally, ensuring reliable quantification results. This approach has proven effective for a wide range of different oil samples including vegetable oils, animal fats, and phospholipid supplements. Notably, this method allowed the direct quantification of phospholipids in oil samples, bypassing the need for prior sample preparation methods, such as solid phase extraction (SPE), thereby streamlining the analytical process. The precision, accuracy, and reduced need for extensive sample preparation offered by this method mark a significant advancement in lipids analysis. Its robustness and broad applicability have substantial implications for industries such as food and renewable energy production, where both efficient and accurate lipid identification and quantification are crucial.

09 BIOMASS FUELS↗
DOE OSTI2024

Robust surfactant-assisted one-pot sample preparation for label-free single-cell and nanoscale proteomics

With advanced mass spectrometry (MS)-based proteomics, genome-scale proteome coverage can be achieved from bulk cells. However, such bulk measurement obscures cell to cell heterogeneity, precluding proteome profiling of single cells and small numbers of cells of interest. To address this issue, in recent 5 years there are a surge of small sample preparation methods developed for robust effective collection and processing of single cells and small numbers of cells for in-depth MS-based proteome profiling. Based on their broad accessibility, they can be categorized into two types: specific device- and standard PCR tube- or multi-well plate-based methods. Herein we describe the detailed protocol of our recently developed, easily adoptable, Surfactant-assisted One-Pot (SOP) sample preparation coupled with MS method termed SOP-MS for label-free single-cell and nanoscale proteomics. SOP-MS capitalizes on the combination of a MS-compatible surfactant, DDM (n-Dodecyl-ß-D-maltoside), and standard low-bind PCR tube or multi-well plate for ‘all-in-one’ one-pot sample preparation without sample transfer. With its robust and convenient features, SOP-MS can be readily implemented in any MS laboratory for single-cell and nanoscale proteomics. With further improvements in MS detection sensitivity and sample throughput, we believe that SOP-MS could open an avenue for single-cell proteomics with broad applicability in the biological and biomedical research.

Single-cell proteomics, nanoscale proteomics, SOP-↗
DOE OSTI2020

A coupled polygonal DEM-LBM technique based on an immersed boundary method and energy-conserving contact algorithm

Here we present a framework of coupling polygonal discrete elements and the lattice Boltzmann method using a direct forcing immersed boundary scheme. In this technique, an energy-conserving contact algorithm is utilized to handle the interactions between convex and concave polygonal particles. The surface of a polygon is represented by discrete boundary points which includes vertices of polygonal particles and/or points interpolated from vertices. The fluid-particle coupling is obtained through the interactions of the boundary points and the imaginary fluid particles using a direct-forcing immersed boundary method. Validations of the proposed technique are made by single particle and multiple arbitrarily-shaped particle sedimentation tests, and the effect of particle shape is illustrated using a drafting-kissing-tumbling benchmark.

42 ENGINEERING↗
DOE OSTI2022

Hybrid simulation of energetic particles interacting with magnetohydrodynamics using a slow manifold algorithm and GPU acceleration

The hybrid method combining particle-in-cell and magnetohydrodynamics can be used to study the interaction between energetic particles and global plasma modes. In this paper we introduce the M3D-C1-K code, which is developed based on the M3D-C1 finite element code solving the magnetohydrodynamics equations, with a newly developed kinetic module simulating energetic particles. The particle pushing is done using a new algorithm by applying the Boris pusher to the classical Pauli particles to simulate the slow-manifold of particle orbits, with long-term accuracy and fidelity. The particle pushing can be accelerated using GPUs with a significant speedup. The moments of the particles are calculated using the δƒ method, and are coupled into the magnetohydrodynamics simulation through pressure or current coupling schemes. Several linear simulations of magnetohydrodynamics modes driven by energetic particles have been conducted using M3D-C1-K with the δƒ method, including fishbone, toroidal Alfvén eigenmodes and reversed shear Alfvén eigenmodes. Good agreement with previous results from other eigenvalue, kinetic and hybrid codes have been achieved.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Ligand exchange of nanocrystal films

A method includes at least partially submerging a substrate in a colloidal mixture of nanocrystals and a first solvent. The nanocrystals have first ligands coupled thereto. The method also includes applying an electric field to the colloidal mixture to form a solvated nanocrystal film and removing the solvated nanocrystal film from the first solvent. The method further includes applying a second solvent to the solvated nanocrystal film for ligand exchange. The second solvent comprises second ligands. A nanocrystal film product formed by one-step ligand exchange includes at least one dimension greater than 100 nm and ordered nanocrystals characterized as having a domain size of greater than 100 nm.

Xu, Xiaojie↗
DOE OSTI2020

Multiphysics Coupling of PROTEUS-NODAL and SAM for Molten Salt Reactor Simulation

The purpose of this report is to document the new features and capabilities that have been implemented in the PROTEUS-NODAL code and the coupling procedure of PROTEUS-NODAL with SAM to analyze MSRs. This report is organized as follows. Section 2 presents the variational nodal P 1 solver for cylindrical geometries and its verification test results. Section 3 discusses the transient analysis capability implemented in the P 1 solvers of PROTEUS-NODAL. The solution methods for the coupled system of TFSP and precursor drift equations, the coarse mesh finite difference (CMFD) acceleration, the kinetics parameter evaluation method, and the thermal feedback are discussed. The verification test results against the SP 3 solutions are also discussed. Section 4 describes the coupling scheme of PROTEUS-NODAL and SAM under the MOOSE framework for MSR applications. The developed MOOSE applications named “TreeFrog” and “TreeKangaroo” are discussed. Verification test results for the coupled system are also discussed by comparing the MSFR steady state solution with that obtained from a manually coupled PROTEUS-NODAL and ANSYS CFX computational fluid dynamics (CFD) calculations and the MSFR transient analysis results with the open literature solutions and the PROTEUS-NODAL solutions obtained with the standalone thermal-hydraulics solver. Section 5 provides conclusions and future works.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2022

First principles thermal transport modeling in GaN and related materials

Gallium nitride is a wide bandgap material utilized in a variety of technologies, including high-power electronics and light-emitting diodes, partly due to its favorable thermal properties. This chapter describes modern first-principles-based modeling of phonons and lattice thermal conductivity (k) of GaN, III-nitrides and related materials. In particular, we describe the theoretical underpinnings of calculating phonon dispersions, intrinsic phonon interactions, and other lattice dynamical properties from quantum perturbation theory and density functional theory (DFT) methods. Description of how these methods are then coupled with the Peierls-Boltzmann transport (PBT) equation to determine phonon distributions and lifetimes relevant for thermal transport is given. These theoretical and numerical methods have demonstrated quantitative accuracy and predictive power for calculating pristine k and defect-limited k from first principles for a variety of materials. We present a review of the literature utilizing DFT-PBT methods to understand novel k behaviors in III-nitrides and related materials.

Lindsay, Lucas↗
DOE OSTI2024

Physics Coupled Machine Learning Applications for Geological Carbon Storage

Poster presented at the 17th International Conference on Greenhouse Gas Control Technologies GHGT-17 held in Calgary, Canada, October 20-24, 2024. In this poster, a physics-based method, CRM is coupled with the advanced artificial intelligence (AI)/machine learning (ML) models in virtual learning environment (VLE) for three-dimension details of reservoir responses and evaluations for a comprehensive understanding for CCS field operations and reservoir managements.

Liu, Guoxiang↗