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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Application of molecular convergent close-coupling cross sections in a collisional radiative model for the triplet system of molecular hydrogen

Collisional radiative (CR) models for molecular hydrogen are of high relevance for performing qualitative and quantitative analysis of excited-state population densities measured in plasmas or predicting the dependence of plasma emission on parameter variations. Although the development of such models for H 2 started decades ago, major uncertainties still exist regarding the most important set of input parameters, namely the cross sections for electron-impact excitation. The deviations between cross sections from different datasets are particularly pronounced in the energy region close to the threshold energy, strongly increasing the uncertainty of CR models applied to low-temperature plasmas. This paper presents experimental validation of a set of newly calculated non ro-vibrationally resolved electron-impact cross sections calculated for the triplet system of H 2 using the molecular convergent close-coupling method in the adiabatic-nuclei formulation. These cross sections are implemented into a CR model based on the flexible solver Yacora. A first comparison of CR calculations with the different datasets to experimentally-determined population densities is performed at a planar ICP discharge for varying pressure (between 1 and 10 Pa) and RF power (between 700 and 1100 W). For the experimentally-accessible electron temperature and density range (2.5–10 eV and 1.8–3.3 × 10 16 m –3 , respectively), very good agreement between the model and experiment is obtained using the new data set, in contrast to previously used cross sections.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Novel Focused Ion Beam Liftouts for Spatial Characterization of Spherical Biominerals With Transmission Electron Microscopy

Abstract Focused ion beam (FIB) is frequently used to prepare electron- and X-ray-beam-transparent thin sections of samples, called lamellae. Typically, lamellae are prepared from only a subregion of a sample. In this paper, we present a novel approach for FIB lamella preparation of microscopic samples, wherein the entire cross-section of the whole sample can be investigated. The approach was demonstrated using spherical, porous, and often hollow microprecipitates of biologically precipitated calcium carbonate. The microprecipitate morphology made these biogenic samples more fragile and challenging than materials commonly investigated using FIB lamellae. Our method enables the appropriate orientation of the lamellae required for further electron/X-ray analyses after attachment to the transmission electron microscopy (TEM) grid post and facilitates more secure adhesion onto the grid post. We present evidence of autofluorescence in bacterially precipitated vaterite using this lamella preparation method coupled with TEM selected area diffraction. This innovative approach allows studying biomineralization at the micro to nano scales, which can provide novel insights into bacterial responses to microenvironmental conditions.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Non-LTE modelling of cyanoacetylene: evidence for isomer-specific excitation

ABSTRACT Cyanoacetylene molecules are widespread in the interstellar medium (ISM) and several of its isomers have been detected in cold molecular clouds and circumstellar gas. Accurate estimates of the abundance ratio of cyanoacetylene isomers may provide deep insight into their environment. Such knowledge requires rigorous modelling of the emission spectra based on non-local thermodynamic equilibrium (LTE) radiative transfer calculations. To this end, we computed excitation cross-sections of HC2NC and HNC3 induced by collision with para- and ortho-H2, using a quantum mechanical close-coupling method. Then, by thermally averaging these data, we derived rate coefficients for the first 31 low-lying rotational levels of each isomer for temperatures up to 80 K. For the para-H2 collider, the propensity rules are in favour of rotational transitions involving Δj1 = 2 for both isomers, while for the ortho-H2 collider, Δj1 = 2 and Δj1 = 1 rotational transitions are favoured for HC2NC and HNC3, respectively. A comparison of rate coefficients for the HC3N isomers shows differences up to an order of magnitude, especially at low temperatures. Finally, we performed non-LTE radiative transfer calculations to assess the impact of such variations in the analysis of observations. Our simulation suggests that the lack of collisional data specific to each isomer could lead to errors up to a factor of 2–3 in the excitation temperatures. We expect that these data could help in better understanding the cyanoacetylene chemistry and constraining the nitrogen chemistry in the ISM.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Convergent close-coupling calculations of electrons scattering on electronically excited molecular hydrogen

We use the adiabatic-nuclei molecular convergent close-coupling method to perform calculations of 0.01–1000 eV electrons scattering on the c 3 Π u , a 3 $Σ$$^{+}_{g}$, B 1 $Σ$$^{+}_{u}$, C 1 Π u , and EF 1 $Σ$$^{+}_{g}$ states of H 2 in the v=0 vibrational level. Elastic, superelastic, ionization, and grand-total cross sections are presented, as well as cross sections for excitation of the n=2–3 singlet and triplet states of H 2 (where n is the atomic-limit principle quantum number). Comparison with available theoretical results is made. Good agreement is found with the recent R-matrix results [J. Phys. B 53, 245203 (2020)] for most of the exchange and dipole-forbidden transitions, but not for the dipole-allowed transitions. Here, the sources of disagreement were found to be an unconverged partial-wave expansion and the utilization of the fixed-nuclei approximation (as opposed to adiabatic-nuclei) in the R-matrix calculations.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Linear polarization fractions of Fulcher- α fluorescence in electron collisions with H 2

We apply the molecular convergent close-coupling method to the calculation of linear polarization fractions for Fulcher-band fluorescence following electron-impact excitation of the H 2 d 3 Π u state. Furthermore, the results exhibit the opposite threshold behavior compared to the only previous calculations, but are in agreement with the most recent measurements for the Q(1), R(1), and Q(3) transitions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Radiation-Induced Error Mitigation by Read-Retry Technique for MLC 3-D NAND Flash Memory

Here, we have evaluated the Read-Retry (RR) functionality of the 3-D NAND chip of multilevel-cell (MLC) configuration after total ionization dose (TID) exposure. The RR function is typically offered in the high-density state-of-the-art NAND memory chips to recover data once the default memory read method fails to correct data with error correction codes (ECCs). In this work, we have applied the RR method on the irradiated 3-D NAND chip that was exposed with a Co-60 gamma-ray source for TID up to 50 krad (Si). Based on our experimental evaluation results, we have proposed an algorithm to efficiently implement the RR method to extend the radiation tolerance of the NAND memory chip. Our experimental evaluation shows that the RR method coupled with ECC can ensure data integrity of MLC 3-D NAND for TID up to 50 krad (Si).

3-D NAND↗
DOE OSTI2022

Increased bundle‐sheath leakiness of CO 2 during photosynthetic induction shows a lack of coordination between the C 4 and C 3 cycles

Summary Use of a complete dynamic model of NADP‐malic enzyme C 4 photosynthesis indicated that, during transitions from dark or shade to high light, induction of the C 4 pathway was more rapid than that of C 3 , resulting in a predicted transient increase in bundle‐sheath CO 2 leakiness ( ϕ ). Previously, ϕ has been measured at steady state; here we developed a new method, coupling a tunable diode laser absorption spectroscope with a gas‐exchange system to track ϕ in sorghum and maize through the nonsteady‐state condition of photosynthetic induction. In both species, ϕ showed a transient increase to > 0.35 before declining to a steady state of 0.2 by 1500 s after illumination. Average ϕ was 60% higher than at steady state over the first 600 s of induction and 30% higher over the first 1500 s. The transient increase in ϕ , which was consistent with model prediction, indicated that capacity to assimilate CO 2 into the C 3 cycle in the bundle sheath failed to keep pace with the rate of dicarboxylate delivery by the C 4 cycle. Because nonsteady‐state light conditions are the norm in field canopies, the results suggest that ϕ in these major crops in the field is significantly higher and energy conversion efficiency lower than previous measured values under steady‐state conditions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Dynamic Mooring Field Experiment and Design of a Wave Energy Converter Platform Test System

Abstract This study evaluated a multi-catenary spread mooring system design of a mobile ocean test berth for wave energy converters (WECs), the Ocean Sentinel (OS) instrumentation buoy, through dynamic simulation, numerical analysis, and comparison with measured field motion data of the OS off the OR coast. First, the accuracy of the numerical employed model based on a fully-coupled method of the OS and its mooring lines was validated by comparing predicted mooring tensions to the field measurements. Then, the anchor movability, fatigue damage, and extreme mooring tension of the OS mooring system were analyzed to assess survivability. Field test results show that the numerical model provided accurate predictions of mooring tensions even under environmental conditions of strong wind, current, and waves. Factors affecting the accuracy are discussed. One mooring anchor was shown to have moved significantly during the ocean field test. Mooring fatigue damage was calculated for different levels of sea states. Design strengths of the mooring lines were calculated and analyzed.

Engineering↗
DOE OSTI2022

Uncertainty analysis for VERA problem 2 using the cell-code Condor v2.8.05

Condor is a cell-level neutronic calculation code that applies multi-group collision probabilities with heterogeneous response coupling method within generic geometry configurations. Under the Condor's code continuous development, the incorporation of up-to-date methodologies and state-of-the-art practices in reactor analysis represents a driving force. In this work, the capabilities of Condor v2.8.05 to develop an uncertainty analysis for realistic PWR-kind fuel assemblies are studied. The Total Monte Carlo approach is applied to quantify the impact of fabrication tolerances in the code's results for reactivity and power distributions, by means of randomly sampled input values using the VERA problem 2 as basis. The VERA problem 2 proposes a series of Westinghouse 2D 17 x 17-type fuel lattices, to be calculated reflected at beginning-of-life without Xe. The configurations correspond to a modern PWR. Selected neutronic parameters from Condor runs are thus analyzed in terms of the observed spread as well as the obtained distributions for the randomly perturbed cases, showing the capability of the code to handle the required input data, as well as its ability to provide valuable insights regarding uncertainty quantification.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2020

III/V silicon hybrid laser based on a resonant Bragg structure

We demonstrate a laser tunable in intensity with gigahertz tuning speed based on a III/V reflective semiconductor optical amplifier (RSOA) coupled to a silicon photonic chip. The silicon chip contains a Bragg-based Fabry–Perot resonator to form a passive bandpass filter within its stopband to enable single-mode operation of the laser. We observe a side mode suppression ratio of 43 dB, linewidth of 790 kHz, and an optical output power of 1.65 mW around 1530 nm. We also investigate using a micro-ball lens as an alternative coupling method between the RSOA and the silicon chip.

Davis, Jordan A. (ORCID:0000000343483295)↗
DOE OSTI2020

Optimization of Energy Flow through Synthetic Metabolic Modules and Regulatory Networks in a Model Photosynthetic Eukaryotic Microbe

Photosynthetic organisms have recently gained considerable attention for a role in development of renewable energy sources. Genome-enabled systems biology methods, coupled with functional and synthetic genomics, present opportunities to develop sustainable and economical applications such as fuel production within the next 10 to 15 years. However, optimization of light-driven metabolism for biomass or biofuel production will require a detailed systems biology understanding of photosynthetic processes and cellular metabolism. Genome-scale metabolic models (GEMs) are at the core of systems analysis of cellular processes and form a common organizational framework for analyses of data resulting from functional genomics experimental work and computational studies. Therefore, there is a clear demand for high quality photosynthetic model organisms and the appropriate computational tools that enable systems analysis of light-driven metabolism. Through research conducted we expanded the currently available repertoire of photosynthetic GEMs to include the commercially valuable model diatom Phaeoctylum tricornutum. Diatoms have a peculiar and distinct evolutionary footprint and represent a major eukaryotic lineage that is taxonomically and functionally distinct from green and red algae and vascular plants. Therefore, the true potential for light-driven metabolism aimed at biofuel production remains poorly understood at a systems level for a large subset of the global diversity of photosynthetic organisms. The metabolic capabilities of P. tricornutum were comparatively modeled with those from other photosynthetic groups in order to elucidate the occurrence of metabolic traits within and between phototrophs. Additionally, this research resulted in significant extension of the COnstraints Based Reconstruction and Analysis (COBRA) Toolbox to accommodate the crucial need for infrastructure required for ‘omics data integration and analysis in the context of genome-scale models. Therefore, the proposed research achieved two important goals. First, within the broad scope of photosynthetic organisms, we functionally compared and, as a result, identified cellular processes that require optimization in order to enable deployment as biofuel feedstock. Second, the proposed research resulted in development of key computational infrastructure, which can be further extended to other biological systems, that is currently lacking but necessary for multiple ‘omics data integration.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Numerical Investigation of Enhanced Dehumidification Processes By Using Dielectrophoresis Principles in Moist Airflows

Dispersed particle-laden flows are encountered in many building and industrial applications, such as flow in a fluidized bed, hydrocarbon transportation in pipelines, and the fouling of air-cooled heat exchangers (Kuruneru et al., 2016; Ray et al., 2019; Wang et al., 2019). Computational fluid dynamic (CFD) models have been developed in recent years to depict particle-fluid and particle-particle interactions in laminar or turbulent flows with increasing accuracy and stability. One particular particle-laden system of interest for moisture control is electrically-enhanced condensation in air and water droplet flows. Electrically-enhanced condensation consists of the use of highly charged water droplets injected in the moist air. The droplets become electric seeds that attract polar water vapor molecules to their surfaces and promote condensation. The nucleation and growth of the charged droplets deplete the vapor phase near a droplet, which is compensated for by the dielectrophoresis flow and diffusion. Dielectrophoresis flow involves surrounding vapor at a distance of about 10 to 100 nm for droplets charged by an electrospray compared to ~2 nm for a single electron charge in a droplet. As the vapor molecules collapse on the surface of the droplets, their initial electrical charge decreases with time due to the neutralization of the ions. While the physics of this phenomena is well known, engineering models for predicting the condensation rates are not available. This work computationally investigates dehumidification of moist airflow in a converging rectangular duct. The objective is to develop an engineering model that predicts water vapor condensation by employing dielectrophoresis principles. We construct a Computational Fluid Dynamics (CFD) model of the duct with electrically-enhanced condensation. The model is implemented in the open-source software OpenFOAM. We utilize the Multi-Phase Particle-In-Cell (MP-PIC) method coupled with a Population Balance Equation (PBE) approach to simulate the particle-laden system. This methodology is an Eulerian-Lagrangian approach used to simulate the droplets' behavior in the humid air. The MP-PIC approach (Andrews and O'Rourke, 1996) mitigates the computational cost by parceling several fundamental particles with similar properties (such as types, sizes, and temperature) into one computational particle. Thus, the billions of particles can be substituted by millions of computational particles without significant loss of information. The PBE was considered with the Lagrangian frame to combine the particle distribution function used in MP-PIC (Kim et al., 2020). This approach preserves mass and energy conservation between the phases in the Eulerian and Lagrangian structures. The PBE in this procedure was directly linked to the discrete parcels, making the simulation of the particle distribution computationally efficient and robust. The MP-PIC-PBE approach used in the present work was applied to the dehumidification of air. Water droplets were injected in the air stream and forced to grow according to experimentally derived correlation. The experiments were conducted on a converging duct with the same geometry and boundary conditions used to build the CFD model. This approach enabled us to approximate the effect of dielectrophoresis phenomena on the droplet and air interface. This presentation will discuss the details of the new CFD model built for the duct, the implementation of the model in OpenFOAM CFD programming language, and the experimental validation of the newly developed model. The results revealed a moderate yet measurable increase in droplet diameter due to water vapor condensation at the vapor-liquid interface of the electrically charged droplets' surface. The seed water droplet particles grew in size by capturing the water vapor in the surrounding air. The OpenFOAM model predicted reductions of humidity in the air from 5 to 10 percent.

Yel Mahi, Maliha↗
DOE OSTI2023

Creating a Simulation Platform for Research and Development of Advanced Control Methods

Advanced nuclear reactors are essential to meet the changing energy requirements throughout both the United States and the rest of world. In addition to other features, they are designed to enable deployment in remote locations and operate in a fully (or near-fully) autonomous manner, which will require a new control paradigm. To realize autonomously operating reactors, the U.S. Department of Energy’s Nuclear Energy Enabling Technologies Advanced Sensors and Instrumentation (NEET ASI) program conducts research and development into the enabling technologies and methods needed, including digital twins, machine learning, and risk modeling, in addition to various types of control methods. These technologies and methods are the key foundations needed to achieve fully autonomous systems. To develop and evaluate the technologies and methods necessary for achieving autonomous operations, it is critical to identify a software tool capable of integrating all the required elements. In surveying the available solutions, no software platforms were identified that could accomplish what was needed without introducing drawbacks. This challenge was the motivation for the current effort: to develop a software platform that can seamlessly integrate autonomouscontrol-enabling technologies and methods, allowing for accelerated research and development and transfer of ideas. The resulting platform, known as the Control and Optimization Modular Modeling Application for Nuclear Deployment (COMMAND), is Python-based, and leverages open-source tools to provide flexibility and facilitate building upon prior research. It is designed to enable advanced reactor developers to deploy and test advanced control technologies and methods coupled with their own models, solutions, and hardware. Given the substantial undertaking of developing such a platform, the current effort focused on laying down scalable, flexible software foundations and infrastructure, then demonstrating the platform via a use case. These foundations included developing generic modules, which contain the base variable and system blocks (the information and functional building blocks, respectively, that can be used to design a simulation) and the data handling and storage blocks needed to exchange information between the various blocks; as well as enablingtechnology-specific modules. This platform was evaluated via a use case, which was to simulate and control a process for the Microreactor Automated Control System (MACS) test bed. While MACS is not currently directly coupled to any specific microreactor physics, it was initially developed in concert with the Microreactor Applications Research Validation and Evaluation (MARVEL) microreactor, and so the MARVEL physics are used here. As part of this use case, several enabling-technology-specific blocks within COMMAND were integrated, including a proportional integral derivative (PID) control block, a Reactor Excursion and Leak Analysis Program (RELAP5-3D) block, and an anomaly detection block. The COMMAND software platform was successfully demonstrated to achieve the scalability and flexibility objectives of this effort and will be leveraged by the program’s research efforts to advance state of the art control methodologies towards autonomous operations of advanced reactors. As new use cases are created and implemented, it is anticipated that COMMAND will continue to grow and evolve to meet new requirements.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Godiva IV Thermal Neutron Dosimetry Modeling and Variance Reduction

The transfer of the Godiva IV experiment from the Los Alamos Critical Experiments Facility (LACEF) to the National Critical Experiments Research Center (NCERC) introduced a vastly different experiment room return to the neutron flux. The contribution of the background to the burst neutron energy spectrum is significant in the thermal and epithermal neutron energies. Target materials may be placed in various locations in the Godiva room, or outside of the room, for thermal neutron activation. Modeling of this dosimetry problem in Monte Carlo N-Particle (MCNP) presented a novel challenge compared to previous Godiva IV glory hole irradiation simulations. An advanced dosimetry modeling framework for high efficiency calculations in locations far from the Godiva IV fission source was desired. The mesh-based weight windows and point detector advanced variance reduction techniques in MCNP were implemented and tested using adaptations of the critical experiment benchmark model of the Godiva IV problem. The models were validated against measured activations of Nickel, Indium, Scandium, and Cobalt foils at locations 2 meters from the Godiva IV core. Dosimetry measurements were performed in collaboration with Sandia National Laboratory. The weight windows and point detector variance reduction coupled method resulted in the highest problem efficiency.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Multiphysics and Multiscale Simulation Methods for Electromagnetic Energy Assisted Fossil Fuel to Hydrogen Conversion (Final Scientific/Technical Report)

This report summarizes the technical accomplishments of the four-year research project “Multiphysics and Multiscale Simulation Methods for Electromagnetic Energy Assisted Fossil Fuel to Hydrogen Conversion” (Award No. DE-FE0032092), conducted at Howard University and the University of Houston (subawardee) from September 2021 to August 2025. The project successfully achieved all four major objectives: 1. 3D Structural Characterization – Developed 3D optical imaging and mechanical sectioning methods to characterize catalyst distribution and support morphology in nickel foam substrates. Successfully reconstructed 3D geometries and imported them into COMSOL Multiphysics for electromagnetic simulations. 2. EM Hotspot Simulation – Created all-frequency stable electromagnetic formulations and 3D nodal discontinuous Galerkin (NDG) methods for coupled electromagnetic-thermal-fluid problems in multiscale catalytic media. Demonstrated stable solutions from DC to microwave frequencies. 3. Multiphysics Coupling – Developed multiscale simulation methods coupling FEM electromagnetic solvers with thermal transport equations. Reactive molecular dynamics (ReaxFF MD) simulations were performed to investigate catalytic reaction mechanisms at the atomistic level. Demonstrated electromagnetic-thermal co-simulation capabilities for porous catalyst structures. 4. System Optimization – Designed and optimized EM-assisted catalytic systems using nickel foam and carbon foam structures, demonstrating significant temperature increases due to microwave heating. Observed and characterized plasma generation in carbon fiber catalysts. Investigated multiple reaction chamber geometries for improved microwave energy deposition. The project produced significant scientific contributions including 15+ peer-reviewed publications, trained multiple Ph.D. students and undergraduate researchers, and advanced the understanding of microwave-assisted hydrogen production from fossil fuels.

08 HYDROGEN↗
DOE OSTI2026

Stochastic tensor contraction for quantum chemistry

Many computational methods in ab initio quantum chemistry are formulated in terms of high-order tensor contractions, whose cost determines the size of system that can be studied. We introduce stochastic tensor contraction to perform such operations with greatly reduced cost, and present its application to the gold-standard quantum chemistry method, coupled cluster theory with up to perturbative triples. For total energy errors more stringent than chemical accuracy, we reduce the computational scaling to that of mean-field theory, while starting to approach the mean-field absolute cost, thereby challenging the existing cost-to-accuracy landscape. Benchmarks against state-of-the-art local correlation approximations further show that we achieve an order-of-magnitude improvement in both total computation time and error, with significantly reduced sensitivity to system dimensionality and electron delocalization. We conclude that stochastic tensor contraction is a powerful computational primitive to accelerate a wide range of quantum chemistry.

Chemical Physics (physics.chem-ph)↗
DOE OSTI2021

Coupling Finite Element and Finite Volume Simulation Within MOOSE

This work focuses on adding capability to couple finite element (FE) variables into finite volume (FV) physics within INL’s Multiphysics Object-Oriented Simulation Environment (MOOSE). This coupling can allow for improvement of multiphysics simulations where one set of physics is best suited for an FE discretization, while another set is best suited for an FV discretization. Electrohydrodynamics, which govern liquid metal reactor concepts and plasma dynamics, is a fitting example where the electromagnetic field equations are solved with FE and the fluid flow is solved with FV. The new FE to FV coupling method can be summarized as taking the element or face average of the FE variable value or gradient and applying that quantity directly in the FV equation objects.

97 MATHEMATICS AND COMPUTING↗