Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Nuclear Equation of State”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

0D Modeling of Reactor Networks Within Zuzax

We report on progress in developing macroscopic balance equations for combustion and electrochemistry systems. A steady state solution capability is described for the macroscopic reactor network, with an associated steady state continuation method and solution storage capability added in. An example is provided of continuation of a hydrogen flame versus the equivalence ratio. The reactor modeling capability is extended to charged fluid systems, with a description of the new ChargedFluidReactor, SubstrateElement, and MetalCurrentElement reactor classes and novel setup of unknowns within these reactors that preserve charge neutrality. Zuzax's setup for electrochemistry is explained including the specification of the electron chemical potential and the adherence to the SHE Reference electrode specification. The description of the different ways to enter electrochemical reaction rates are described, contrasted, and their derivations with respect to one another are derived. An example of using the ChargedFluidReactor within corrosion problems is provided. We present a description of calculations to understand the phenomena of corrosion of copper from a micron sized droplet of NaCl water droplet, where secondary spreading occurs. An analysis of the discrepancies with experiment is carried out, demonstrating that macroscopic balances can be an important tool for understanding what major factors need to be addressed for a better understanding of a physical system.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Chiral condensate and the equation of state at nonzero baryon density from the hadron resonance gas model with a repulsive mean field

We study the QCD equation of state and the chiral condensate using the hadron resonance gas model with repulsive mean-field interactions. We find that the repulsive interactions improve the agreement with the lattice results on the derivatives of the pressure with respect to the baryon chemical potential up to eighth order. From the temperature dependence of the chiral condensate we estimate the crossover temperature as a function of baryon chemical potential, T p c ( μ B ) . We find that the chiral crossover line starts to deviate significantly from the chemical freeze-out line already for μ B > 400 MeV . Furthermore, we find that the chiral pseudocritical line can be parametrized as T p c ( μ B ) / T p c ( 0 ) = 1 − κ 2 [ μ B / T p c ( 0 ) ] 2 − κ 4 [ μ B / T p c ( 0 ) ] 4 with κ 2 = 0.0150 ( 2 ) and κ 4 = 3.1 ( 6 ) × 10 − 5 , which are in agreement with lattice QCD results for small values of μ B . For the first time we find a tiny but nonzero value of κ 4 in our study. Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

A User Guide to PARET/ANL

PARET was originally created in 1969 at what is now Idaho National Laboratory (INL), to analyze reactivity insertion events in research and test reactor cores cooled by light or heavy water, with fuel composed of either plates or pins. The use of PARET is also appropriate for fuel assemblies with curved fuel plates when their radii of curvatures are large with respect to the fuel plate thickness. The PARET/ANL version of the code has been developed at Argonne National Laboratory (ANL) under the sponsorship of the U.S. Department of Energy/NNSA since the inception of the Reactor Conversion Program. Since Reduced Enrichment for Research and Test Reactors (RERTR) began in 1978, PARET/ANL has been benchmarked to experimental data including SPERT testing, and used to determine the expected transient behavior of a large number of reactors regardless of enrichment both inside and outside the Reactor Conversion Program. This document provides the pertinent information for the use of PARET/ANL Version 7.6. PARET/ANL models the various fueled regions of a reactor core as channels. Each of these channels consists of a single flat fuel plate/pin (including cladding and, optionally, a gap) with water coolant on each side. In slab geometry the coolant channels for a given fuel plate are of identical dimensions (mirror symmetry), but they can be of different thickness in each channel. There can be many channels, but each channel is independent and coupled only through reactivity feedback effects to the whole core. The time-dependent differential equations that represent the system are replaced by an equivalent set of finite-difference equations in space and time, which are integrated numerically. PARET/ANL uses fundamentally the same numerical scheme as RELAP5 for the time-integration of the point-kinetics equations. The one-dimensional thermal-hydraulic model includes temperature-dependent thermal properties of the solid materials, such as heat capacity and thermal conductivity, as well as the transient heat production and heat transfer from the fuel meat to the coolant. Temperature- and pressure-dependent thermal properties of the coolant such as enthalpy, density, thermal conductivity, and viscosity are also used in determining parameters such as friction factors and heat transfer coefficients. The code first determines the steady-state solution for the initial state. Then the solution of the transient is obtained by integration in time and space. Multiple heat transfer, DNB and flow instability correlations are available. The code was originally developed to model reactors cooled by an open loop, which was adequate for rapid transients in pool-type cores. An external loop model appropriate for Miniature Neutron Source Reactors (MNSR’s) was also added to PARET/ANL to model natural circulation within the vessel, heat transfer from the vessel to pool and heat loss by evaporation from the pool. PARET/ANL also contains models for decay heat after shutdown, control rod reactivity versus time or position, time-dependent pump flow, and loss-of-flow event with flow reversal as well as logic for trips on period, power, and flow. Feedback reactivity effects from coolant density changes and temperature changes are represented by tables. Feedback reactivity from fuel heat-up (Doppler Effect) is represented by a four-term polynomial in powers of fuel temperature. Photo-neutrons produced in beryllium or in heavy water may be included in the point-kinetics equations by using additional delayed neutron groups.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Comparison of spatial dynamics and point kinetics approaches in multiphysics modeling of the molten salt reactor experiment

In this work, we present validation test results of fully coupled neutronics and thermal-hydraulics models of the Molten Salt Reactor Experiment (MSRE) against experimental data of the zero power pump transients and the natural circulation tests at low power. To capture the strong coupling between neutronics and thermal-hydraulics due to fuel circulation, and to account for the delayed neutron precursor (DNP) distribution, the porous media thermal-hydraulics solver Pronghorn was fully coupled to the spatial neutron dynamics code Griffin, which solves the neutron diffusion equation, and to the 0-D point kinetics solver Squirrel, using a 2-D homogenized representation of the MSRE. The validation test results show very good agreement with experimental data for both point kinetics and spatial dynamics simulations, capturing the strong feedback effect and DNP losses in the MSRE. The 0-D code Squirrel accurately predicted the time-dependent behavior in the MSRE given the steady-state spatial dynamics solution of Griffin.

42 - ENGINEERING↗
DOE OSTI2026

An–imidophosphorane (An = U–Pu) bond covalency and proton-coupled electron transfer thermodynamics driven by orbital energy matching

A series of mid-actinide (An = U–Pu) tetrahomoleptic complexes supported by highly electron-donating imidophosphorane ligands, NPC ([NP t Bu(pyrr) 2 ] − , where t Bu = C(CH 3 ) 3 ; pyrr = pyrrolidinyl = N(C 4 H 8 )), are systematically investigated computationally and experimentally to elucidate the nature of actinide–ligand (An–L) covalency across the An 3+/4+/5+ oxidation states. Trends in An–L bonding and redox properties for these complexes, together with their protonated counterparts, are examined using orbital-, electron density-, and energy-decomposition-based methods. This integrated approach reveals progressively improved energy matching between α-spin An 5f and N im 2p orbitals with increasing atomic number and oxidation state, becoming particularly pronounced in the ligand-dominant π-bonding orbitals of An 4+ and An 5+ . In contrast to the An 3+ species, the enhanced An 5f π contributions in the higher-valent counterparts drive the increase in An–N im covalency for later An, thereby inverting the covalency trend to U < Np < Pu. Redistribution of electron density towards the An and N im atomic basins due to the growing energy-matching assisted covalency correlates with higher pKa values and increased N im –H bond dissociation free energies in protonated An 4+ complexes. Electron density at Nim in An 4+ shows a linear correlation with the p K a values calculated via the Bordwell equation. Calculations predict a cathodic shift of 0.84–1.00 V in the redox couples upon protonation, a trend validated when experimentally accessible. These findings demonstrate an increasing role of covalency driven by orbital energy matching from U to Pu in tuning the thermodynamic driving force for proton-coupled electron transfer in the An 5+ species.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2025

Acausality-driven instabilities in relativistic viscous hydrodynamics

We investigate non-linear instabilities stemming from superluminal propagation of information in Israel-Stewart-like models of relativistic viscous fluid dynamics. In relativity, the characteristic speed of propagation of information, $w$, and the speed of the fluid, $v$, allow us to differentiate between regimes of the hydrodynamic equations that are acausal but stable ($w>1$), unstable ($v^{2} w^{2} \geq 1$), and covariantly ill-posed ($w^{2} \leq 0$). As an analytical benchmark, we present a new solution that illustrates these distinct regimes. We compare this analytical solution to the result of a numerical relativistic viscous fluid dynamics solver, and confirm that the analytical result can be recovered numerically in the stable regime, whether causal or acausal. The onset of numerical instabilities is further found to occur in the regime predicted by the analytical solution.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

A comparison of surrogate constitutive models for viscoplastic creep simulation of HT-9 steel

Mechanistic microstructure-informed constitutive models for the mechanical response of polycrystals are a cornerstone of computational materials science. However, as these models become increasingly more complex – often involving coupled differential equations describing the effect of specific deformation modes – their associated computational costs can become prohibitive, particularly in optimization or uncertainty quantification tasks that require numerous model evaluations. To address this challenge, surrogate constitutive models that balance accuracy and computational efficiency are highly desirable. Data-driven surrogate models, that learn the constitutive relation directly from data, have emerged as a promising solution. In this work, we develop two local surrogate models for the viscoplastic response of a steel: a piecewise response surface method and a mixture of experts model. These surrogates are designed to adapt to complex material behavior, which may vary with material parameters or operating conditions. The surrogate constitutive models are applied to creep simulations of HT-9 steel, an alloy of considerable interest to the nuclear energy sector due to its high tolerance to radiation damage, using training data generated from viscoplastic self-consistent (VPSC) simulations. In conclusion, we define a set of test metrics to numerically assess the accuracy of our surrogate models for predicting viscoplastic material behavior, and show that the mixture of experts model outperforms the piecewise response surface method in terms of accuracy.

36 MATERIALS SCIENCE↗
DOE OSTI2021

The BEST framework for the search for the QCD critical point and the chiral magnetic effect

The Beam Energy Scan Theory (BEST) Collaboration was formed with the goal of providing a theoretical framework for analyzing data from the Beam Energy Scan (BES) program at the relativistic heavy ion collider (RHIC) at Brookhaven National Laboratory. The physics goal of the BES program is the search for a conjectured QCD critical point as well as for manifestations of the chiral magnetic effect. We describe progress that has been made over the previous five years. This includes studies of the equation of state and equilibrium susceptibilities, the development of suitable initial state models, progress in constructing a hydrodynamic framework that includes fluctuations and anomalous transport effects, as well as the development of freezeout prescriptions and hadronic transport models. Lastly, we address the challenge of integrating these components into a complete analysis framework. This document describes the collective effort of the BEST Collaboration and its collaborators around the world.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

A Multiscale Approach to Simulate Non‐Isothermal Multiphase Flow in Deformable Porous Materials

Coupled thermal, hydraulic, and mechanical processes in porous materials play important roles in several energy and environmental technologies. The Darcy-Brinkman-Biot (DBB) framework has proven effective in modeling multiphase fluid flow in deformable porous solids across both pore and Darcy scales, including in systems where fractures coexist with a porous matrix. In this study, we extend the DBB framework, originally designed for isothermal conditions, to address non-isothermal problems by incorporating an energy conservation equation. The resulting solver, hybridBiotThermalInterFoam, enables simulations of coupled multiphase fluid flow, heat transfer, and solid deformation in hybrid-scale systems containing both solid-free regions and ductile porous domains. The new solver is validated through comparisons with analytical solutions and, also, against established heat transfer solvers chtMultiRegionFoam and compressibleInterFoam. Further, a series of 2D and 3D case studies, including two-phase heat transfer in solid-free, static, or deformable porous media, highlights the solver's capacity to simulate complex flow dynamics and heat transport in systems involving high mobility ratios, viscous fingering, and fracture propagation. Our results establish the feasibility of incorporating thermal effects in simulations of a wide variety of energy geotechnics and environmental applications, including enhanced hydrocarbon recovery, soil remediation, and enhanced geothermal energy systems.

04 OIL SHALES AND TAR SANDS↗
DOE OSTI2021

Validation of Oregon State University High Temperature Test Facility Experiments Using Pronghorn

The OSU High Temperature Test Facility is a quarter-scale diameter, 1/64 scale volume test facility meant to replicate thermophysical phenomena in the prototypical General Atomics Modular High Temperature Gas Reactor. Tests pertaining to conduction cooldown events were performed from 2016-2019, providing a large database by which computational methods that are applicable to different length scales can be validated. One of these codes is Pronghorn, which is a coarse-meshed, porous-based subchannel thermal hydraulics code based on the MOOSE application, with the intention of better capturing the physics of both conduction and convection heat transfer within the OSU HTTF core. The goal of this summer project is to develop the framework by which Pronghorn can perform validation exercises of the HTTF core for benchmarking, by generating a mesh appropriate to the geometry of the HTTF core, developing input decks that accurately capture the initial and boundary conditions, materials, and relevant equations to the physics seen in the HTTF core, and using a postprocessor to compare simulation results to various experimental data. While validation of codes is a multi-year project, a mesh has been generated and tested in Pronghorn that meets mass conservation and basic heat transfer principles. The next step is to accurate depict the fluid inlet and outlet boundary conditions, which will be performed using computational fluid dynamics software.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2022

Verification and validation of the Alternative Nonlinear Two-phase Subchannel (ANTS) code

The Alternative Nonlinear Two-phase Subchannel solver (ANTS) code was written to provide a fast-running, steady-state, pin-resolved modeling and simulation tool for analysis of common boiling water reactor (BWR) geometry and common operating conditions. ANTS has been integrated into the Virtual Environment for Reactor Application (VERA) core simulator software, where it can be used to provide a thermal/hydraulic (T/H) subchannel solution that is then used to provide neutronic feedback as well as perform the fuel depletion and temperature solution. Herein, this paper presents the rigorous analysis performed on the ANTS code, which includes both code and solution verification testing, benchmarking with the existing two-phase subchannel capability in VERA, CTF, and validation testing using popular two-phase experiments such as PWR Sub-channel and Bundle Tests (PSBT), BWR Full-size Fine-mesh Bundle Tests (BFBT), Risø, and FRIGG. This assessment was used to qualify ANTS for its intended applications before its use for core-scale, multiphysics BWR simulations. In general, it was found that agreement with experimental data was good; errors were within the range of experimental data uncertainty. Furthermore, code and solution verification confirmed that the governing equations and the most important closure terms were correctly implemented and behaving as expected.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

CTF Theory Manual (V.4.2)

Coolant-Boiling in Rod Arrays—Two Fluids (COBRA-TF) is a thermal/hydraulic (T/H) simulation code designed for light water reactor (LWR) vessel analysis. It uses a two-fluid, three-field (i.e. fluid film, fluid drops, and vapor) modeling approach. Both sub-channel and 3D Cartesian forms of 9 conservation equations are available for LWR modeling. The code was originally developed by Pacific Northwest Laboratory in 1980 and had been used and modified by several institutions over the last few decades. COBRA-TF also found use at the Pennsylvania State University (PSU) by the Reactor Dynamics and Fuel Modeling Group (RDFMG) and has been improved, updated, and subsequently re-branded as CTF. As part of the improvement process, it was necessary to generate sufficient documentation for the open-source code which had lacked such material upon being adopted by RDFMG. This document serves mainly as a theory manual for CTF, detailing the many two-phase heat transfer, drag, and important accident scenario models contained in the code as well as the numerical solution process utilized. Coding of the models is also discussed, all with consideration for updates that have been made when transitioning from COBRA-TF to CTF. Further documentation outside of this manual is also available at RDFMG which focus on code input deck generation and source code global variable and module listings

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

CTF Validation and Verification: Version 4.4

Coolant-Boiling in Rod Arrays- Two Fluids (COBRA-TF) is a thermal/hydraulic (T/H) simulation code designed for light water reactor (LWR) analysis. It uses a two-fluid, three-field (i.e., fluid film, fluid drops, and vapor) modeling approach. Both subchannel and 3D Cartesian forms of nine conservation equations are available for LWR modeling. The code was originally developed by Pacific Northwest Laboratory in 1980 and has been used and modified by several institutions over the last several decades. COBRA-TF is also used at the Pennsylvania State University (PSU) by the Reactor Dynamics and Fuel Modeling Group (RDFMG) and has been improved, updated, and subsequently became the CTF. One part of the improvement process includes validating the methods in CTF. This document seeks to provide a certain level of certainty and confidence in the predictive capabilities of the code for the scenarios it was designed to model—rod bundle geometries with operating conditions that are representative of prototypical pressurized water reactor (PWR)s and boiling water reactor (BWR)s in both normal and accident conditions. This is done by modeling a variety of experiments that simulate these scenarios and then presenting a qualitative and quantitative analysis of the results that demonstrates the accuracy to which CTF is capable of capturing specific quantities of interest.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Design of a prototypical natural circulation water-based reactor cavity cooling system (RCCS) for a pebble-bed generic FHR

A prototypical natural circulation water-based reactor cavity cooling system (RCCS) for the UC Berkeley Mark-1 pebble-bed gFHR is designed based on one-dimensional thermal hydraulics modeling and optimization implemented in an in-house MATLAB code. The model employs a lumped core consisting of fuel pebble and graphite pebble regions, while the graphite reflector, vessel, and RCCS are represented as separate but energy-coupled regions. The model is derived based on steady state energy balance equations accounting for conductive heat transfer from the lumped core to the vessel and subsequent radiative heat transfer to the RCCS and convective heat transfer in the water. Further, mass flow rate is calculated based on momentum and thermal energy balance in the RCCS. Starting with ANL’s water NSTF as baseline, effects of RCCS design parameters such as size of the plate between pipes, pipe diameter, source-to-sink distance, surface emissivity, and pitch from the core are examined in an integral effects framework which accounts for subsequent variation of the mass flow rate, number of pipes, convection coefficient, mean region and surface temperatures, radiative view factors, and water outlet temperature. The importance of including a prototypical reactor design in RCCS design calculations is emphasized as the calculations show that temperature drops from the core to the RCCS fluid to transfer the heat tend to be the limitation not the heat removal capacity of the fluid. A closed-loop design is obtained with capability to safely remove up to 0.72% of the nominal reactor power at maximum estimated peak conditions and 0.40% at shutdown. The design is based on physics calculations and does not account for economic optimization.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2026

Small-𝑥 behavior in QCD from maximal entanglement and conformal invariance

Recent evidence suggests that, at small Bjorken 𝑥, QCD evolution drives the proton into a state of maximal entanglement. If the evolution kernel is assumed to be conformally invariant—as is the case for the Balitsky-Fadin-Kuraev-Lipatov equation—we can describe it by a conformal field theory. Moreover, the central charge 𝑐 of the corresponding conformal field theory emerges as the key parameter governing the 𝑥 dependence of both the entanglement entropy and the structure function. Here we apply the exact Bethe ansatz methods to the quantum spin chain dual to Lipatov’s high energy effective action to extract the central charge of the theory, and find that 𝑐 = 1. This implies the ∼𝑥 −1/3 small 𝑥 behavior for the structure function—the prediction that can be tested at the forthcoming Electron-Ion Collider.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

CTF Validation and Verification: Version 4.3

Coolant-Boiling in Rod Arrays- Two Fluids (COBRA-TF) is a thermal/hydraulic (T/H) simulation code designed for light water reactor (LWR) analysis. It uses a two-fluid, three-field (i.e., fluid film, fluid drops, and vapor) modeling approach. Both subchannel and 3D Cartesian forms of nine conservation equations are available for LWR modeling. The code was originally developed by Pacific Northwest Laboratory in 1980 and has been used and modified by several institutions over the last several decades. COBRA-TF is also used at the Pennsylvania State University (PSU) by the Reactor Dynamics and Fuel Modeling Group (RDFMG) and has been improved, updated, and subsequently became the CTF. One part of the improvement process includes validating the methods in CTF. This document seeks to provide a certain level of certainty and confidence in the predictive capabilities of the code for the scenarios it was designed to model—rod bundle geometries with operating conditions that are representative of prototypical pressurized water reactor (PWR)s and boiling water reactor (BWR)s in both normal and accident conditions. This is done by modeling a variety of experiments that simulate these scenarios and then presenting a qualitative and quantitative analysis of the results that demonstrates the accuracy to which CTF is capable of capturing specific quantities of interest.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Simultaneous imaging of vibrational, rotational, and electronic wave-packet dynamics in a triatomic molecule

Light-induced molecular dynamics often involve the excitation of several electronic, vibrational, and rotational states. Since the ensuing electronic and nuclear motion determines the pathways and outcomes of photoinduced reactions, our ability to monitor and understand these dynamics is crucial for molecular physics, physical chemistry, and photobiology. However, characterizing this complex motion represents a significant challenge when different degrees of freedom are strongly coupled. In this Letter, we demonstrate how the interplay between vibrational, rotational, and electronic degrees of freedom governs the evolution of molecular wave packets in the low-lying states of strong-field-ionized sulfur dioxide. Using time-resolved Coulomb explosion imaging (CEI) and quantum mechanical wave packet simulations, we directly map the bending vibrations of the molecule, show how the vibrational wave packet is influenced by molecular alignment, and elucidate the consequences of nuclear motion for the coupling between the two lowest electronic states of the cation. Furthermore, our results demonstrate that multicoincident CEI can be an efficient experimental tool for characterizing coupled electronic and nuclear motion in polyatomic molecules.

Atomic & molecular processes in external fields↗
DOE OSTI2021

Evaluation of the anisotropic grain boundaries and surfaces of α -U via molecular dynamics

Alloys based on uranium-zirconium are gaining renewed interest as fuels for the Versatile Test Reactor and a number of microreactor designs. Implementing metallic fuel in reactors creates the need for robust descriptive and predictive fuel performance modeling. Here, the current state of metallic fuel performance modeling relies on empirical equations derived from historical experiments, which may be unreliable when applied outside of their temperature, power, and composition phase space. One area where such data is lacking is the irradiation behavior of alpha -U, specifically tearing and porosity formation at the early stages of irradiation. While grain boundaries likely play a key role in this fuel behavior, relatively little is known about grain boundaries in alpha-U. Thus, we evaluate the grain boundary, surface energy, and work of adhesion of alpha -U utilizing molecular dynamics. Symmetric tilt grain boundaries (STGBs) are analyzed with the tilt plane oriented along each major crystallographic axis, for a total of eighty unique grain boundaries. The effect of temperature, tilt plane, and misorientation angle on interfacial energies are analyzed. The interfacial energies typically increase with temperature and there is significant variance as a function of misorientation angle, irrespective of the tilt plane. At 500 K, the average surface energy (1.23 J/m 2 ) is approximately 1.5 times the grain boundary energy (0.79 J/m 2 ), and the work of adhesion is approximately twice the grain boundary energy (1.68 J/m 2 ). Orientations for the likely formation of twins and likely failure planes are identified.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗