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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Microwave-induced selective decomposition of cellulose: Computational and experimental mechanistic study

Understanding microwave-material interactions will help facilitate the utilization of microwave technology in gasification and renewable energy production. In this study, cellulose was used as a model compound to simulate the organic matter in biomass, and its catalytic decomposition under a microwave (MW) field was studied to identify structural changes from the reaction. The study was conducted using a MW source coupled to a fixed-bed gas-flow reactor, mass spectroscopic, and Fourier transform infrared spectroscopy post-reaction analysis. Zeolite 13X was chosen as a microwave absorber to study the catalytic enhancement of the decomposition of cellulose. Density functional theory (DFT) was used to gain insights into the molecular transformations occurring in the presence of a static electric field, which was used to simulate the electric field component of the microwave electromagnetic radiation. Theoretical calculations demonstrated that both the positive and negative portion of the electric field interact with the permanent dipoles of the cellulose effecting the decomposition through the glycosidic bond breaking mechanism. The theoretical result was verified using infrared spectroscopic analysis of the pure cellulose during microwave heating. The theoretical calculations suggest only the positive electric field component may be active for the cellulose decomposition in the presence of Zeolite 13X. Physically mixing Zeolite 13X with the cellulose led to a significant enhancement in the decomposition rate of the glycosidic bond. Zeolite 13X enhanced the glycosidic O-C decomposition at lower MW power (lower temperatures), whereas the O-H functional group required higher MW power (higher temperature) for its decomposition. The DFT study coupled with the reaction studies revealed that the electric field polarizability is dependent upon both the direction and the orientation of the cellulose. Gas products revealed that applying 250 W of MW power led to the production of CO, H 2 , along with some CO 2 , CH 4 , and benzene at 305 °C. Finally, reaction under 500, 750, and 1000 W of power at constant temperature (305 °C) revealed that higher power led to the complete decomposition of cellulose to mostly CO, H 2 , and CO 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Building the Foundation for Assessing GOM Offshore CO 2 EOR and CO 2 Storage [Slides]

This PowerPoint Presentation was used in a seminar given to headquarters personnel as well as other stakeholders. The seminar took place on August 7, 2020. The presentation introduces three offshore oil field case studies: Cognac, Petronius, and Horn Mountain. The NETL/ARI Gulf of Mexico (GOM) offshore large oil fields data base provides a strong foundation for the upcoming offshore GOM CO 2 storage and enhanced oil recovery (EOR) assessment. The three Case Studies show that significant volumes of CO 2 can be securely stored in the offshore GOM and that notable volumes of addition oil can be recovered from this area with CO 2 EOR. The Case Studies also show that the CO 2 Prophet Model can serve as an excellent assessment tool. The “next steps” include building the cost and economics models for offshore CO 2 transportation and particularly for conducting seafloor CO 2 EOR and CO 2 storage.

02 PETROLEUM↗
DOE OSTI2020

Characterizing the Non-equilibrium Dynamics of Field-Driven Correlated Quantum Systems

Recent experimental advances in ultrafast phenomena have triggered renewed interest in the dynamics of correlated quantum systems away from equilibrium. We review non-equilibrium dynamical mean-field theory studies of both the transient and the steady states of a DC field-driven correlated quantum system. In particular, we focus on the non-equilibrium behavior and how it relates to the fluctuation-dissipation theorem. The fluctuation-dissipation theorem emerges as an indicator for how the system thermalizes and for how it reaches a steady state. When the system thermalizes in an infinite temperature steady state it can pass through a succession of quasi-thermal states that approximately obey the fluctuation-dissipation theorem. We also discuss the Wigner distribution and what its evolution tells us about the non-equilibrium many-body problem.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

An Integrated Assessment of a G3 GMD Event on Large-Scale Power Grids: From Magnetometer Data to Geomagnetically Induced Current Analysis

Solar activities can cause geomagnetic disturbances (GMDs) that give rise to geomagnetically induced currents (GICs) which may compromise the reliability of the power system. In order to build more reliable models representing GMD interactions with the power grid, the power system’s detailed electrical model must be considered along with fluctuations in the earth’s magnetic and induced surface electric fields. Here, this study investigates the impact of incorporating spatially varying magnetic fields into surface electric field models on GMD risk metrics. A spatially independent magnetic field model and a spatially varying model are compared through simulations. To perform this analysis, the earth’s magnetic field disturbances are transformed into surface electric fields using respective one-dimensional earth conductivity models. Then, the modeling impact of these electric fields is studied using a 2,000-bus grid for Texas and a 25,000-bus grid for the northeast and mid- Atlantic regions of the United States. Simulation results reveal that the inclusion of spatially varying magnetic fields results in considerable differences in GMD risk metrics, highlighting the importance of accounting for spatial variability when assessing GMD risks in the power system.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

New Tools for Strongly Coupled Quantum Field Theories

This project involves the study of Quantum field theory (QFT), especially strongly coupled QFTs that are not amenable to conventional perturbative techniques. The unifying goal of the project is the development and application of new tools for analyzing strongly coupled QFTs. These tools are ultimately based on different notions of global symmetries.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Checking It Twice: Using [C/N] Masses and Asteroseismic Masses as a Diagnostic of Mass Loss and Transfer on the Red Giant Branch

Red giants experience significant mass loss, but the mechanism is poorly understood. The surface [C/N] of red giants is correlated with birth mass but not directly impacted by mass loss. Exploiting this, we compare asteroseismic masses of red giants with the same [C/N] but different evolutionary states. We find bulk differences between stars at the beginning of the red giant branch (RGB) and in the subsequent evolutionary phase, the red clump, providing a direct constraint on the strength of net RGB mass loss in field stars. We find that net mass loss decreases with metallicity and mass, matching recent studies for field giants but contradicting expectations from the widely used Reimers’s mass-loss formula. We propose a mass- and metallicity-dependent Reimers’s η calibration that reproduces the empirical trends that we see. In addition, we identify 200 stars (3.12% of our sample) that are clear outliers from their population in these birth mass bins, which we believe are likely candidates for mass transfer events. These stars do not show any obvious discrepancies in abundances or binary properties from their counterparts. This population should be accounted for in Galactic archeological studies. Further follow-up is required to quantify their occurrence rate and origin.

Roberts, John D. [The Ohio State Univ., Columbus, ↗
DOE OSTI2023

The importance of few-nucleon forces in chiral effective field theory

We study the importance of few-nucleon forces in chiral effective field theory for describing many-nucleon systems. A combinatorial argument suggests that three-nucleon forces-which are conventionally regarded as next-to-next-to-leading order-should accompany the two-nucleon force already at leading order (LO) starting with mass number $A$ ≃10–20. We find that this promotion enables the first realistic description of the 16 O ground state based on a renormalization-group-invariant LO interaction. We also performed coupled-cluster calculations of the equation of state for symmetric nuclear matter and our results indicate that LO four-nucleon forces could play a crucial role for describing heavy-mass nuclei. In conclusion, the enhancement mechanism we found is very general and could be important also in other many-body problems.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Applying energy justice metrics to photovoltaic materials research

Abstract Achieving the energy transition sustainably requires addressing how new technologies may impact justice in the energy system. The Justice Underpinning Science and Technology Research (JUST-R) metrics framework was recently proposed to aid researchers in considering justice in early-stage research on energy technologies; however, case study evaluations of the framework revealed a desire from researchers to see metrics specialized to particular fields of study. Here, we refine metrics from the JUST-R framework to enhance its applicability to photovoltaic (PV) materials research. Metrics are reorganized to align with aspects of the research process (e.g., research team or source materials). For most metrics, baseline values are suggested to enable researchers to compare their project to competing technologies or standards at their institutions. These refinements are integrated into a tool to facilitate easier understanding and evaluation of justice considerations in early-stage PV research, which can serve as a template for evaluating other energy technologies. Graphical abstract

14 SOLAR ENERGY↗
DOE OSTI2022

Hydration of divalent lanthanides, Sm 2+ and Eu 2+ : A molecular dynamics study with polarizable AMOEBA force field

The chemistry of divalent lanthanides, Ln 2+ , is a growing sub-field of heavy element chemistry owing to new synthetic approaches. However, some theoretical aspects of these unusual cations are currently underdeveloped, especially as they relate to their dynamic properties in solution. In this study, we address the hydration of two of the classical Ln 2+ cations, Sm 2+ and Eu 2+ , using atomic multipole optimized energetic for biomolecular applications (AMOEBA) force fields. These cations have not been parameterized to date with AMOEBA, and few studies are available because of their instability with respect to oxidation in aqueous media. Coordination numbers (CN's) of 8.2 and 8.1 respectively for Sm 2+ and Eu 2+ , and 8.8 for both Sm 3+ and Eu 3+ have been obtained and are in good agreement with the few available AIMD and X-ray absorption fine structures studies. The decreased CN of Ln 2+ compared with Ln 3+ arises from progressive water exchange events that indicates the gradual stabilization of 8-coordinate structures with respect to 9-coordinate geometries. Moreover, the effects of the chloride counter anions on the coordination of Ln 2+ cations have been studied at different chloride concentrations in this work. Lastly, water exchange times of Ln 2+ cations have been calculated to provide a comprehensive understanding of the behavior of Eu 2+ and Sm 2+ in aqueous chloride media.

AMOEBA force field parameterization↗
DOE OSTI2026

Minimizing the Electromechanical Stresses in Poloidal Field Coils by Optimizing their Numbers and Locations using FREDA Framework

Poloidal field (PF) and central solenoid (CS) coils play a crucial role in sustaining the equilibrium and preserving the shape of highly confined tokamak plasmas. Ensuring that PF coil current and mechanical stress stay within superconducting and structural limitations is an important check in the design assessment. Minimizing the PF coil currents and mechanical stresses influences reliability, cost, and performance. A free-boundary MHD equilibrium code—FreeGS is employed within the fusion reactor design and assessment (FREDA) whole facility modeling (WFM) framework to construct the plasma equilibrium based on the configuration and currents in the PF coils. Here, we present the capability of the FreeGS code to minimize the currents, forces, and electromagnetic stresses on the PF coils by optimizing their number, sizes, structures, and locations while maintaining an MHD stable plasma configuration with a large confinement factor. The workflow is initialized with a configuration of plasma parameters and coils’ locations from the 0-D tokamak build systems code in the FREDA framework. Then, FreeGS is called to calculate the initial equilibrium at the minimum total current in PF coils. Thereafter, FreeGS’s internal optimizer minimizes the currents and hoop and central forces on the PF coils while maintaining the reference equilibrium. Finally, the input configuration is updated with the optimized parameters for equilibria over the ramp-up phase of a burning-plasma operation. FREDA’s whole facility optimization capability, which includes all magnetic field coil systems, blanket, vacuum vessel (VV), first wall, divertor, etc., is under development and out of the scope for this study.

Hassan, Ehab [ORNL] (ORCID:0000000181060301)↗
DOE OSTI2025

Lattice study of correlators of chromoelectric fields for heavy quarkonium dynamics in the quark-gluon plasma

We perform a lattice calculation of the correlators of two chromoelectric fields in the adjoint representation connected by adjoint Wilson lines at nonzero temperature. These correlators arise in the study of quarkonium dynamics and of adjoint heavy quark diffusion in deconfined matter. We work in SU(3) gauge theory using either gradient flow or multilevel algorithms for noise reduction, and discuss the renormalization of the correlators on the lattice. We find that a Casimir factor rescaling relates the adjoint correlators corresponding to the diffusion of an adjoint heavy quark and the octet-octet quarkonium transitions to the chromoelectric correlator in the fundamental representation describing the diffusion of a heavy quark.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Effects of wind field characteristics on pitch bearing reliability: a case study of 5 MW reference wind turbine at onshore and offshore sites; Auswirkungen von Windfeldeigenschaften auf die Zuverlässigkeit von Rotorblattlagern: eine Fallstudie über eine 5-MW-Referenz-Windkraftanlage an Onshore- und Offshore-Standorten

This paper presents a study on pitch bearing basic rating life affected by wind field characteristics at both onshore and offshore wind sites. The National Renewable Energy Laboratory 5 MW reference wind turbine is selected for the study. Wind field characteristics including reference hub height mean wind speed, wind speed distribution, wind shear, and vertical inflow are studied. A decoupled approach is employed where global analysis is performed first. Second, the load effects from the global analysis are applied on a reference pitch bearing designed based on best industrial practices. For the case study onshore site, it is found that the Kernel density estimation best fits the wind distribution, while the International Electrotechnical Commission proposed distribution appears to be not suitable. Moreover, it is shown that the seed number has high effect on the bearing life in turbulence wind and the wind speeds around rated have the highest contribution in both bearing fatigue damage and extreme load failure. The results contribute to better understanding of the wind field characteristics on the pitch bearing life.

17 WIND ENERGY↗
DOE OSTI2020

Runaway electron transport in stochastic toroidal magnetic fields

Here, we study the transport and confinement properties of runaway electrons (RE) in the presence of magnetic fields with perturbations producing different levels of stochasticity. We use Kinetic Orbit Runaway Electron Code (KORC) [Carbajal et al. , Phys. Plasmas 24, 042512 (2017) and del-Castillo-Negrete et al. , Phys. Plasmas 25, 056104 (2018)] for simulating the full-orbit (FO) and guiding-center (GC) dynamics of RE in perturbed magnetic fields that exhibit magnetic islands. We extend previous works on this problem [Wingen et al. , Nucl. Fusion 46, 941 (2006); Izzo et al. , Nucl. Fusion 51, 063032 (2011); Papp et al. , Nucl. Fusion 51, 043004 (2011); V. Izzo and P. Parks, Phys. Plasmas 24, 060705 (2017); and Sommariva et al. , Nucl. Fusion 58, 016043 (2018)] by studying in detail full-orbit effects on the RE dynamics. We quantify FO effects on RE transport by performing one-to-one comparisons between FO and GC simulations. It is found that, for the magnetic field configurations considered, GC simulations predict twice the RE losses of FO simulations for 1 MeV and four times the RE losses of FO simulations for 25 MeV. Similarly, we show how different GC and FO dynamics of RE moving around magnetic islands can be, especially in the scenario where the RE Larmor radius is on the order of the size of the magnetic island. We also study the role of rotation of the magnetic islands on RE confinement, and we find that low-frequency toroidal rotation has no observable effect on RE transport in the cases considered. These results shed some light into the potential of avoidance or mitigation mechanisms based on magnetic perturbations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

On numerical errors to the fields surrounding a relativistically moving particle in PIC codes

The particle-in-cell (PIC) method is widely used to model the self-consistent interaction between discrete particles and electromagnetic fields. It has been successfully applied to problems across plasma physics including plasma based acceleration, inertial confinement fusion, magnetically confined fusion, space physics, astrophysics, high energy density plasmas. In many cases the physics involves how relativistic particles (those with high relativistic γ factors) are generated and interact with plasmas. However, when relativistic particles stream across the grid, both in “vacuum” and in plasma, many numerical issues may arise which can lead to unphysical results. We present a detailed analysis of how discretized Maxwell solvers used in PIC codes can lead to numerical errors to the fields that surround particles that move at relativistic speeds across the grid. Expressions for the axial electric field as integrals in k space are presented that reveal two types of errors. The first arises from errors to the numerator of the integrand and leads to unphysical fields that are antisymmetric about the particle. Furthermore, the second arises from errors to the denominator of the integrand and lead to Cherenkov like radiation in “vacuum”. These fields are not anti-symmetric, extend behind the particle, and cause the particle to accelerate or decelerate depending on the solver and parameters. The unphysical fields are studied in detail for two representative solvers - the Yee solver and the FFT based solver. Although the Cherenkov fields are absent, the space charge fields are still present in the fundamental Brillouin zone for the FFT based solvers. In addition, the Cherenkov fields are present in higher order zones for the FFT based solvers. Comparison between the analytical solutions and PIC simulation results are presented. A solution for eliminating these unphysical fields by modifying the k operator in the axial direction is also presented. Using a customized finite difference solver, this solution was successfully implemented into OSIRIS [1]. Results from the customized solver are also presented. Additionally, this solution will be useful for a beam of particles that all move in one direction with a small angular divergence.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Theory of the Kitaev model in a [111] magnetic field

Recent numerical studies indicate that the antiferromagnetic Kitaev honeycomb lattice model undergoes a magnetic-field-induced quantum phase transition into a new spin-liquid phase. This intermediate-field phase has been previously characterized as a gapless spin liquid. By implementing a recently developed variational approach based on the exact fractionalized excitations of the zero-field model, we demonstrate that the field-induced spin liquid is gapped and belongs to Kitaev’s 16-fold way. Specifically, the low-field non-Abelian liquid with Chern number C = ±1 transitions into an Abelian liquid with C = ±4. The critical field and the field-dependent behaviors of key physical quantities are in good quantitative agreement with published numerical results. Furthermore, we derive an effective field theory for the field-induced critical point which readily explains the ostensibly gapless nature of the intermediate-field spin liquid.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Integrated and Advanced Lighting Controls: The Next Frontier in Energy Savings?

Lighting energy use has significantly declined as a portion of overall building energy usage due largely to the uptake of more efficient light-emitting diode technology. Although the per unit cost of lighting controls has declined, the installation and use of lighting controls are low and the installation and use of advanced controls are abysmally low. Increased use of advanced and connected lighting controls, and the ability to integrate lighting with other building systems (e.g., heat and air, plug loads, miscellaneous loads) that make the building “smarter,” offer the potential for additional energy savings. Studies into the performance of new, advanced lighting control technologies in commercial buildings have generated new findings. Although each field evaluation has interesting results individually, an analysis of their collective findings across a spectrum of commercial building types will help establish the current state of the technology and implications related to market readiness. This paper will analyze results from available field evaluation studies (recently completed as well as ongoing) of retrofit sites and share findings and insights including: • The amount of energy savings that may be expected from these systems. • Cost effectiveness, monetization, and cost points of these systems. • Ideal characteristics of these systems the most viable. • Lessons learned from the installation, commissioning, and occupant response of these systems. The results will support Department of Energy research investments and help inform efficiency programs of the potential of these emerging technologies and how they may fit within the clean energy future.

Myer, Michael↗
DOE OSTI2024

Force Field X: A computational microscope to study genetic variation and organic crystals using theory and experiment

Force Field X (FFX) is an open-source software package for atomic resolution modeling of genetic variants and organic crystals that leverages advanced potential energy functions and experimental data. FFX currently consists of nine modular packages with novel algorithms that include global optimization via a many-body expansion, acid–base chemistry using polarizable constant-pH molecular dynamics, estimation of free energy differences, generalized Kirkwood implicit solvent models, and many more. Applications of FFX focus on the use and development of a crystal structure prediction pipeline, biomolecular structure refinement against experimental datasets, and estimation of the thermodynamic effects of genetic variants on both proteins and nucleic acids. The use of Parallel Java and OpenMM combines to offer shared memory, message passing, and graphics processing unit parallelization for high performance simulations. Overall, the FFX platform serves as a computational microscope to study systems ranging from organic crystals to solvated biomolecular systems.

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

Numerical analysis of air dehumidification through electrospray-enhanced vortical flow cyclone separator

The dehumidification of air is a highly energy-intensive process, typically requiring vapor compression systems to cool the air significantly below its dew point temperature. Here, this study numerically investigates air dehumidification achieved by electrostatic and dielectrophoresis forces in a converging duct and centrifugal principles in cyclone separators. An electrospray was employed to energize water droplets, which then captured water vapor via dielectrophoresis. A novelty of the present study is the inclusion of a cyclone separator positioned downstream of the electrospray. This combination increased the dehumidification efficiency and controlled the flow of the condensate. By integrating electrospray technology and applying an electric field, this study examines the impact of particle separation efficiency, pressure drops, and cyclone performance on air dehumidification. The control parameters for air dehumidification were investigated. Three cyclones were modelled for airflow rates of 5 cubic feet per minute [cfm] (0.0024 m 3 /s), 38 cfm (0.0179 m 3 /s), and 200 cfm (0.094 m 3 /s). The results indicated air dehumidification was up to 5.7 % under environmental conditions, similar to those used to validate the CFD model. The degree of air dehumidification was primarily influenced by the electric charge acquired by the water droplets, their flight trajectory, and the vorticity intensity within the cyclone. Air dehumidification could increase by up to 13 % by increasing the number of droplets injected into the air stream, the flight time, and the electrical charge. The breakdown electric field strength threshold near the electrospray was a limiting factor for further enhancing dehumidification performance. This study examines the optimization of an electro-assisted dehumidification system that includes cyclone-based droplet separation through numerical analysis. The results provide insights into the design of energy-efficient air treatment technologies.

42 ENGINEERING↗