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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 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Impact of thermodynamic fluctuations and pattern size on the nucleation behavior during area selective deposition

In this work, the authors explore the impact that thermodynamic fluctuations have on the spontaneous appearance of defects during area selective deposition on patterned surfaces that are fully covered by adsorbates under local thermodynamic equilibrium, such as self-assembled monolayers. By using a simple lattice gas model for the adsorbed monolayer, the authors were able to track the spontaneous formation of defects in the monolayer as a function of the pattern width. The results indicate that, for pattern widths of the order of tens of nanometers, roughening effects at the pattern edge can be the leading source for the spontaneous appearance of nucleation defects. This leads to an enhancement of the density of defects that can be up to three orders of magnitude higher than those expected in uniform (not patterned) surfaces. The model also predicts a density of defects that is inversely proportional to the pattern width. Finally, if the dynamic nucleation of defects during area selective deposition is driven by thermodynamic fluctuations, the model predicts that the nucleation rate should be proportional to the total precursor fluency and independent of purge times. Moreover, a tight confinement of the monolayer through a high quality smooth interface in the patterned substrate and strong cohesive interactions between adsorbates should each contribute to a reduction of the overall defect density.

36 MATERIALS SCIENCE↗
DOE OSTI2026

$\mathscr{PT}$ symmetry enforced twin exchange as the origin of chirality-induced spin selectivity

Chiral molecules, ubiquitous in chemistry and biology, can differentiate electrons by their spin, a phenomenon known as chirality-induced spin selectivity (CISS). Despite its robustness and technological relevance, CISS has resisted conventional explanation: Spin-orbit coupling (SOC) models cannot fully account for the observed magnitude, room-temperature persistence, or equilibrium signatures. Here, we argue that structural chirality enforces a twin-pair exchange mechanism via the indistinguishability principle, which intrinsically couples spin and spatial degrees of freedom such that wave functions cannot be factorized into spin and spatial components. We derive an effective Hamiltonian that describes both transport and equilibrium CISS phenomena and is non-Hermitian. However, the inherent pseudo-Hermiticity, with $\mathscr{PT}$ symmetry as a special case, ensures real eigenvalues and thermodynamic consistency. We demonstrate that our framework is a step toward resolving long-standing anomalies of CISS. It situates CISS alongside equilibrium symmetry-breaking phenomena such as ferromagnetism and superconductivity, with implications for spintronics, catalysis, and the origins of biological homochirality.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Improvements in High Temperature Gas Cooled Reactor Modeling Capabilities in the Pronghorn Code

This report details the improvement of pebble bed reactor modeling capabilities in the Pronghorn code in fiscal year 2022. The following accomplishments are reported: Deployment of weakly compressible finite volume formulation to the HTR- PM reference plan model; Enable modeling of stagnant gas gaps in the finite volume formulation; Enable using all Pronghorn correlations available in the finite element version in the finite volume version; Modeling of decay heat in pebble bed reactors; Simplifying the input for multiphysics equilibrium core calculations and significant reduction of execution time; Implementation of advanced correlations developed by the Center of Excellence for Thermal-Fluids Applications in Nuclear Energy . In addition, this report includes a development plan for Pronghorn and associated NEAMS tools for prismatic gas-cooled reactors.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

A computational approach to complex junctions and interfaces

Molecular- and nano- junctions, surfaces, interfaces, and interfacial processes have been the subjects of this DOE supported program for about 20 years. We have investigated electronic and magnetic structure, spin-dependent charge transport, and emerging phenomena at surfaces and interfaces in a number of physical systems ranging from nano-clusters, to nanowires, to two-dimensional (2D) crystals and their interactions, to bulk matter. Eighty-four refereed papers were published [1-84], with a majority effort from the group led by the PI, and over a hundred presentations were made at international conferences. We use first-principles methods in the framework of density functional theory in conjunction with nano-equilibrium Green function techniques, semi-empirical Boltzmann transport theory, tight-binding models, and the Hubbard model and many-body wavefunction approaches. In pursuing our scientific goals, we have also developed a number of computational algorithms and computational packages.

2D materials↗
DOE OSTI2020

Magnetic Sorbent for the Removal of Selenium(IV) from Simulated Industrial Wastewaters: Determination of Column Kinetic Parameters

A novel meso- and microporous tire-derived-carbon support with magnetic iron oxide nanoparticle adsorbents that selectively adsorbs Se(IV) ions from simulated contaminated water has been developed. In this work, the physicochemical characteristics of the composite adsorbent are characterized with respect to porosity and surface area, chemical composition, and microstructure morphology. The kinetics of this composite adsorbent in a fixed-bed setting has been determined. Several column runs were conducted and analyzed by inductively coupled plasma-optical emission spectroscopy (ICP-OES) to determine the concentration gradient vs time. These results were then fit to a pseudo-second order rate law to obtain equilibrium values. Combining calculated equilibrium values with effluent concentration data, enabled the application of the Adams–Bohart model to determine reaction constants and column coefficients. Column parameters obtained from different flow rates and fittings of the Adams–Bohart model were remarkably consistent. These findings enable the application of this sorbent to fixed-bed column systems and opens up further research into mixed pollutants tests with real wastewater and scaling of selenium pollutant removal.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Disorder Enhanced Thermalization in Interacting Many-Particle System

We introduce an extension of the non-equilibrium dynamical mean field theory to incorporate the effects of static random disorder in the dynamics of a many-particle system by integrating out different disorder configurations resulting in an effective time-dependent density-density interaction. We use this method to study the non-equilibrium transient dynamics of a system described by the Fermi Anderson-Hubbard model following an interaction and disorder quench. The method recovers the solution of the disorder-free case for which the system exhibits qualitatively distinct dynamical behaviors in the weak-coupling (prethermalization) and strong-coupling regimes (collapse-and-revival oscillations). However, we find that weak random disorder promotes thermalization. In the weak coupling regime, the jump in the quasiparticle weight in the prethermal regime is suppressed by random disorder while in the strong-coupling regime, random disorder reduces the amplitude of the quasiparticle weight oscillations. These results highlight the importance of disorder in the dynamics of realistic many-particle systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

A improved equation of state for Xe gas bubbles in gamma U-Mo fuels

A monolithic fuel design based on a U-Mo alloy has been selected as the fuel type for conversion of the United States High-Performance Research Reactors (HPRRs). An issue with U-Mo monolithic fuel is the large amount of swelling that takes place during operation. The accurate prediction of fuel evolution under irradiation requires implementation of correct thermodynamic properties into mesoscale and continuum level fuel performance modeling codes. However, the thermodynamic properties of the fission gas bubbles (such as the relationship among bubble size, equilibrium Xe concentration, and bubble pressure) are not well known. This work studies Xe bubbles in ?U-Mo from a diameter of 3 nm up to 8.5 nm and from 400 K up to 700 K. The energetic relationship of Xe bubbles with regard to voids and Xe substitutional atoms is described. The transition is also determined for when a bubble becomes over-pressurized. Finally, an equation of state is fit to the pressure as a function of molar volume and temperature.

Beeler, Benjamin↗
DOE OSTI2025

Equilibrium expectations for non-Gaussian fluctuations near a QCD critical point

With the highly anticipated results from the Beam Energy Scan II program at RHIC being recently revealed, an understanding of particle-number fluctuations and their significance as a potential signature of a possible QCD critical point is crucial. Early works that embarked on this endeavor sought to estimate the fluctuations due to the presence of a critical point assuming they stay in equilibrium. From these results came the proposal to focus efforts on higher, non-Gaussian, moments of the event-by-event distributions, in particular of the number of protons. These non-Gaussian moments are especially sensitive to critical fluctuations, as their magnitudes are proportional to high powers of the critical correlation length. As the equation of state provides key input for hydrodynamical simulations of heavy-ion collisions, we estimate equilibrium fluctuations from the BEST equation of state (EoS) that includes critical features from the 3D Ising Model. In particular, the proton factorial cumulants and their dependence on non-universal mapping parameters is investigated within the BEST EoS. Furthermore, the correlation length, as a central quantity for the assessment of fluctuations in the vicinity of a critical point, is also calculated in a consistent manner with the scaling equation of state. An understanding of the equilibrium estimates of proton factorial cumulants will be useful for further comparison to estimates of out-of-equilibrium fluctuations in order to determine the magnitude of the observable fluctuations to be expected in heavyion collision experiments, in which the time spent near a critical point is short.

Karthein, Jamie M. [Massachusetts Institute of Tec↗
DOE OSTI2024

Simulations of radiatively cooled magnetic reconnection driven by pulsed power

Magnetic reconnection is an important process in astrophysical environments, as it reconfigures magnetic field topology and converts magnetic energy into thermal and kinetic energy. In extreme astrophysical systems, such as black hole coronae and pulsar magnetospheres, radiative cooling modifies the energy partition by radiating away internal energy, which can lead to the radiative collapse of the reconnection layer. In this paper, we perform two- and three-dimensional simulations to model the MARZ (Magnetic Reconnection on Z) experiments, which are designed to access cooling rates in the laboratory necessary to investigate reconnection in a previously unexplored radiatively cooled regime. These simulations are performed in GORGON, an Eulerian two-temperature resistive magnetohydrodynamic code, which models the experimental geometry comprising two exploding wire arrays driven by 20 MA of current on the Z machine (Sandia National Laboratories). Radiative losses are implemented using non-local thermodynamic equilibrium tables computed using the atomic code Spk, and we probe the effects of radiation transport by implementing both a local radiation loss model and P 1/3 multi-group radiation transport. The load produces highly collisional, super-Alfvénic (Alfvén Mach number M A ≈ 1.5), supersonic (Sonic Mach number M S ≈ 4–5) strongly driven plasma flows which generate an elongated reconnection layer (Aspect Ratio L/δ≈100 , Lundquist number S L ≈ 400). The reconnection layer undergoes radiative collapse when the radiative losses exceed the rates of ohmic and compressional heating (cooling rate/hydrodynamic transit rate = τ$^{–1}_{cool}$/τ$^{–1}_{H}$ ≈100); this generates a cold strongly compressed current sheet, leading to an accelerated reconnection rate, consistent with theoretical predictions. Lastly, the current sheet is also unstable to the plasmoid instability, but the magnetic islands are extinguished by strong radiative cooling before ejection from the layer.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Dynamical control in a prethermalized molecular ultracold plasma: Local dissipation drives global relaxation

Prethermalization occurs as an important phase in the dynamics of isolated many-body systems when coupled degrees of freedom relax in a subspace separated from a state of complete thermodynamic equilibrium by a gap in energy or other conserved quantity. Slow equilibration from a prethermal phase can localize the dynamics of natural and model systems despite high dimensionality and limited disorder. Here, we report the signature of an enduring prethermal regime of arrested relaxation in the molecular ultracold plasma that forms following the avalanche of a state-selected Rydberg gas of nitric oxide. For a wide range of initial conditions, this system enters a critical phase in which a density of NO + and electrons balances a population of Rydberg molecules. Electron collisions mix orbital angular momentum, scattering Rydberg electrons to states of very high ℓ . The rapid predissociation of molecules in states of low- ℓ purifies this high- ℓ ensemble. The angular momentum barrier that separates NO + ions and electrons creates an extraordinary gap between the plasma states of n ≈ ℓ , with measured n > 200 and penetrating states of ℓ = 0 , 1 , and 2. Evolution to a statistically equilibrated state of N and O atoms cannot occur without Rydberg electron penetration, and this gap blocks relaxation for a millisecond or more. A weak radiofrequency (RF) field drives ℓ -mixing electron collisions that erase this gap, causing wholesale dissipation. Remarkably, a local quantum-state transition promoting an exceedingly small fraction of the molecules in the prethermalized ensemble to a predissociative state also acts with a global effect, driving the entire system to a dissipative equilibrium. Using the Lindblad master equation, we illustrate qualitatively similar dynamics for a toy model of an open quantum system that consists of a localized set of spins on which dissipation acts at a single site as a gateway to equilibrium. Published by the American Physical Society 2025

Wang, Ruoxi↗
DOE OSTI2021

Modeling the Strategic Behavior of an Active Distribution Network in the ISO Markets

With increasing integration of distributed energy resources (DERs), active distribution networks (ADNs) can actively participate in the electricity markets by dispatching their DERs, which can change the existing electricity market paradigm. It is essential to investigate the strategic behaviors of ADNs and their DER dispatch when they participate in the wholesale market as price-makers. This paper proposes a bi-level optimization model to study the strategic behavior of an ADN in both energy and reserve markets. The optimal scheduling of DERs in the ADN is modeled as the upper level problem and the joint energy and reserve market-clearing of the ISO is modeled as the lower-level problem. The two-level optimization models exchange bidding information and energy/reserve prices with each other. The proposed bi-Ievel optimization problem is converted to a mathematical programming with equilibrium constraints (MPEC) by using Karush-Kuhn Tucker (KKT) conditions and strong duality theory. Further, the MPEC problem is reformulated as a computationally-solvable mixed integer second order cone programming (MISOCP) model. The simulation results on an illustrative case demonstrate the impact of the strategic bidding of the ADN on the day-ahead energy and reserve market prices.

active distribution network↗
DOE OSTI2023

Transfer Learning of High-Fidelity Opacity Spectra in Autoencoders and Surrogate Models

Simulations of high energy density physics are expensive, largely in part for the need to produce nonlocal thermodynamic equilibrium opacities. High-fidelity spectra may reveal new physics in the simulations not seen with low-fidelity spectra, but the cost of these simulations also scales with the level of fidelity of the opacities being used. Neural networks are capable of reproducing these spectra, but neural networks need data to train them, which limits the level of fidelity of the training data. Here this article demonstrates that it is possible to reproduce high-fidelity spectra with median errors in the realm of 3%–4% using as few as 50 samples of high-fidelity Krypton data by performing transfer learning on a neural network trained on many times more low-fidelity data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

An Improved Energy Deposition Model in MPACT and Explicit Heat Generation Coupling with CTF

The default energy deposition model in the CASL neutronics code MPACT assumes all fission energy is deposited locally in fuel rods. Furthermore, equilibrium delayed energy release is assumed for both steady-state and transient calculations. These approximations limit the accurate representation of the heat generation distribution in space and its variations over time, which are essential for power distribution and thermal-hydraulic coupling calculations. In this paper, an improved energy deposition model is presented in both the spatial and time domains. Spatially, the energy deposition through fission, neutron capture, and slowing-down reactions are explicitly modeled to account for the heat generation from all regions of a reactor core, and a gamma smearing scheme is developed that utilizes the gamma sources from neutron fission and capture. In the time domain, the delayed energy release is modeled by solving an additional equation of delayed heat emitters, similar to the equation of delayed neutron precursors.To allow the explicit heat generation coupling, the interfaces between MPACT and CTF were updated to transfer separate heat sources for different material regions (fuel, clad, moderator and guide tube). The results show that the distributions of the energy deposition between MPACT and MCNP agree very well for various 2-D assembly and quarter-core problems without TH feedback. The MPACT/CTF coupled calculation for the hot full power quarter-core case exhibited a reduced peak pin power by 2.3% and a reduced peak fuel centerline temperature by 17 K when using the explicit energy deposition and heat transfer. The new model also shows a maximum 100 pcm keff effect on assembly depletion problems and an increased overall energy release by 7% in a PWR reactivity-initiated accident (RIA) problem.

Liu, Yuxuan↗
DOE OSTI2023

Neural Network Water Model Based on the MB-Pol Many-Body Potential

The MB-pol many-body potential accurately predicts many properties of water, including cluster, liquid phase, and vapor–liquid equilibrium properties, but its high computational cost can make applying it in large-scale simulations quite challenging. Here, in order to address this limitation, we developed a “deep potential” neural network (DPMD) model based on the MB-pol potential for water. We find that a DPMD model trained on mostly liquid configurations yields a good description of the bulk liquid phase but severely underpredicts vapor–liquid coexistence densities. By contrast, adding cluster configurations to the neural network training set leads to a good agreement for the vapor coexistence densities. Liquid phase densities under supercooled conditions are also represented well, even though they were not included in the training set. These results confirm that neural network models can combine accuracy and transferability if sufficient attention is given to the construction of a representative training set for the target system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Nonlinear second order electromagnetic gyrokinetic theory for a tokamak plasma

The steep plasma pressure gradient that forms at the edge of the high confinement, H-mode regime of tokamak operation provides free energy to drive electromagnetic micro-instabilities that are widely believed to influence the transport processes in this so-called pedestal region. This high pressure gradient also provides a high current density (bootstrap current), known to influence ballooning mode stability and to be important for driving kink modes in the ideal magneto-hydrodynamic plasma model (so-called peeling-ballooning modes). Furthermore, efficient, steady state future tokamak power plants must operate with a large bootstrap current in the core and especially concerning spherical tokamaks, confinement will be influenced by electromagnetic turbulence. To accommodate these important situations, conventional electromagnetic gyrokinetic theory is extended to incorporate neoclassical effects in the equilibrium drives, allowing $B_{\vartheta} ~ B_0$ (B0 is the confining magnetic field, and $B_{\vartheta}$ is its poloidal component). This provides a global gyrokinetic model that self-consistently captures the consequences of large bootstrap current fractions on the equilibrium distribution functions.

kink modes↗
DOE OSTI2021

Observing and Modeling the Sequential Pairwise Reactions that Drive Solid‐State Ceramic Synthesis

Abstract Solid‐state synthesis from powder precursors is the primary processing route to advanced multicomponent ceramic materials. Designing reaction conditions and precursors for ceramic synthesis can be a laborious, trial‐and‐error process, as heterogeneous mixtures of precursors often evolve through a complicated series of reaction intermediates. Here, ab initio thermodynamics is used to model which pair of precursors has the most reactive interface, enabling the understanding and anticipation of which non‐equilibrium intermediates form in the early stages of a solid‐state reaction. In situ X‐ray diffraction and in situ electron microscopy are then used to observe how these initial intermediates influence phase evolution in the synthesis of the classic high‐temperature superconductor YBa 2 Cu 3 O 6+ x (YBCO). The model developed herein rationalizes how the replacement of the traditional BaCO 3 precursor with BaO 2 redirects phase evolution through a low‐temperature eutectic melt, facilitating the formation of YBCO in 30 min instead of 12+ h. Precursor selection plays an important role in tuning the thermodynamics of interfacial reactions and emerges as an important design parameter in planning kinetically favorable synthesis pathways to complex ceramic materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Hyperon polarization in relativistic heavy ion collisions and axial U(1) symmetry breaking at high temperature

Experiments at the Relativistic Heavy Ion Collider have measured the net polarization of $\text{Λ}$ and $\bar{Λ}$ hyperons and attributed it to a coupling between their spin and the vorticity of the fluid created in heavy ion collisions, but how the spin comes to equilibrium with vorticity is an open problem. Recently, we found that vorticity fluctuations and helicity flip of strange quarks in quark-gluon plasma through perturbative QCD processes resulted in equilibration times far too long to be relevant. Here, we consider the Nambu-Jona-Lasinio model with the inclusion of the six-quark Kobayashi-Maskawa–'t Hooft interaction which breaks axial U(1). In this work, using instanton inspired models for the temperature dependence of the axial symmetry breaking, we find that constituent strange quarks can reach spin equilibrium at temperatures below about 170 MeV, just before they hadronize to form hyperons.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Benchmark for Fuel Shuffling and Depletion for Pebble-Bed Reactors

Pebble bed reactors have specific operational characteristics when their fuel-cycle and fueling operations are considered. They are specifically distinguished by other type of nuclear reactor designs by their online fuel recycling scheme, where the fuel elements that have not yet reached discharge burnup can be reloaded and recycled continuously during normal operation. The fuel in a pebble bed reactor is not stationary and stochastically moves through the core once or several times during its lifetime, which allows them to operate without requiring a large excess reactivity hold for the burnup. However, this characteristic of pebble bed reactors introduces challenges in simulation, as each pebble can take many different trajectories through the core, its composition depends on the details of the irradiation history that is unique to its aggregated path through the core. For predicting the safety performance characteristics, such as source term, maximum fuel temperatures and fuel failure rates, etc., it is important to accurately incorporate the movement of pebbles through the core during their lifetime in a multi-physics simulation together with other phenomena. The equilibrium core analysis for pebble bed reactors are performed with multi-physics tools including fuel depletion in a multi pass reload coupled to the fuel movement. Currently, there are only a few legacy multi-physics simulation tools that can implement the pebble flow characteristics and perform equilibrium core analysis for pebble bed reactors. However, there are development efforts on-going under Department of Energy's Nuclear Energy Advanced Modelling and Simulation program and also in private industry for including these capabilities into their modelling and simulation tools. Any new development in the modelling and simulation tools needs to be validated by using tools such as experiments, analytical solutions or code-to-code benchmarks. In this work, a code-to-code benchmark for the equilibrium core analysis capability of pebble bed reactors was developed. Multiple cases were identified to capture different fuel cycle strategies that can be used in PBRs. The results of each case are presented in terms of overall equilibrium core characteristics: the discharge burnup; spatial burnup distribution; spatial isotopic distributions; axial and radial neutron flux distributions and power history of fuel elements per pass through the core for both a prototypical pebble bed High Temperature Gas-cooled Reactor and a prototypical pebble bed Fluoride-salt cooled High temperature Reactor.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗