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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

CTF Theory Manual: 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) vessel analysis. It uses a two-fluid, three-field (i.e., fluid film, fluid drops, and vapor) modeling approach. Both subchannel and three-dimensional Cartesian forms of its governing equations are available for the solution. 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 rebranded as CTF. CTF was later adopted in the early 2010s by Oak Ridge National Laboratory (ORNL) for use in the Consortium for Advanced Simulation of Light Water Reactors (CASL) program, which led to a significant advancement of the code software quality, modeling accuracy, testing systems, and capabilities for improved support of modeling of common LWR nominal and transient behavior. As part of the improvement process, it was necessary to generate sufficient documentation for the public domain code which had lacked such material upon being adopted by RDFMG. This document serves 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. Additional documents available in the CTF documentation suite include the user manual and verification and validation manual.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

CTF Theory Manual: 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) vessel 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 its governing equations are available for the solution. The code was originally developed by Pacific Northwest Laboratory in 1980 and has 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 rebranded as CTF. CTF was later adopted in the early 2010s by Oak Ridge National Laboratory (ORNL) for use in the Consortium for Advanced Simulation of Light Water Reactors (CASL) program, which led to a significant advancement of the code’s software quality, modeling accuracy, testing systems, and capabilities for improved support in modeling common LWR nominal and transient behavior. As part of the improvement process, it was necessary to generate sufficient documentation for the public domain code which had lacked such material upon being adopted by RDFMG. This document serves 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. Additional documents available in the CTF documentation suite include the user manual and the verification and validation manual.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Optical properties of Mo and amorphous MoOx, and application to antireflection coatings for metals

To form antireflection (AR) coatings to hide metal architecture in display technologies, we deposited thin films of metal Mo and oxide MoOx by sputtering targets of various compositions using pure Ar sputter gas. The optical constants [n,k] of these samples were measured by the direct numerical solution of reflectance and transmittance at each wavelength point measured. We find that 50 nm films are uniform in the growth direction, but for thicker 100 nm samples, evidence exists for nonuniform growth, where the top 20 nm appears to be metal rich. From these [n,k], negative Tauc bandgap energies show these oxides are semi-metals. We then identified the specific composition (x) that optimizes the AR response for a host of metals (Al, Cu, Ag, Au). Finally, two methods were used to understand why these MoOx materials function well as AR media, including (i) using phasor rays and (ii) developing a universal expression for the AR condition that applies to both dielectric and metal substrates. In (i), we find two characteristics for AR of metals: (a) its optical thickness should be roughly π3, not the π2 for dielectrics, since for MoOx, their [r^ij,t^ij] Fresnel phases differ from the usual [180°, 0°] of dielectrics; and (b) the medium incorporates a k-dominant strategy whose function is to absorb the energy that is reflected at the AR/metal interface. In (ii), the universal AR condition is found to be r^01+r^12z^=0. For dielectrics, this reduces to the well-known nAR=nairnsub condition. However, for metals, a concise analytic expression is lacking since this expression is highly nonlinear but is easily solved by numerical methods.

Tsu, David V. (ORCID:0000000295903418)↗
DOE OSTI2025

A review of thermo-hydro-mechanical modeling of coupled processes in fractured rock: From continuum to discontinuum perspective

Coupled thermo-hydro-mechanical (THM) processes in fractured rock are playing a crucial role in geoscience and geoengineering applications. Diverse and conceptually distinct approaches have emerged over the past decades in both continuum and discontinuum perspectives leading to significant progress in their comprehending and modeling. This review paper offers an integrated perspective on existing modeling methodologies providing guidance for model selection based on the initial and boundary conditions. By comparing various models, one can better assess the uncertainties in predictions, particularly those related to the conceptual models. The review explores how these methodologies have significantly enhanced the fundamental understanding of how fractures respond to fluid injection and production, and improved predictive capabilities pertaining to coupled processes within fractured systems. It emphasizes the importance of utilizing advanced computational technologies and thoroughly considering fundamental theories and principles established through past experimental evidence and practical experience. The selection and calibration of model parameters should be based on typical ranges and applied to the specific conditions of applications. The challenges arising from inherent heterogeneity and uncertainties, nonlinear THM coupled processes, scale dependence, and computational limitations in representing field scale fractures are discussed. Realizing potential advances on computational capacity calls for methodical conceptualization, mathematical modeling, selection of numerical solution strategies, implementation, and calibration to foster simulation outcomes that intricately reflect the nuanced complexities of geological phenomena. Future research efforts should focus on innovative approaches to tackle the hurdles and advance the state-of-the-art in this critical field of study.

Coupling scheme↗
DOE OSTI2024

Zero modes of massive fermions delocalize from axion strings

Massless chiral excitations can arise from the interactions between a fermion and an axion string, propagating along the string and allowing it to superconduct. The properties of these excitations, or zero modes, dictate how the string interacts with light and can thus have important phenomenological consequences. In this paper, we add a nowhere-vanishing Dirac mass for the fermion in the usual model of axion electrodynamics. We find that the zero modes exhibit an interesting phase structure in which they delocalize from the string’s core as the mass increases, up until a critical value past which they disappear. We study this structure from an analytic perspective, with explicit numerical solutions, and via anomaly inflow arguments. Finally, we derive the two-dimensional effective theory of the zero mode and its interactions with the four-dimensional gauge field and show how this effective theory breaks down as the zero modes delocalize.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Medium-induced radiative kernel with the Improved Opacity Expansion

We calculate the fully differential medium-induced radiative spectrum at next-to-leading order (NLO) accuracy within the Improved Opacity Expansion (IOE) framework. This scheme allows us to gain analytical control of the radiative spectrum at low and high gluon frequencies simultaneously. The high frequency regime can be obtained in the standard opacity expansion framework in which the resulting power series diverges at the characteristic frequency ω c ~ q^L 2 . In the IOE, all orders in opacity are resumed systematically below ωc yielding an asymptotic series controlled by logarithmically suppressed remainders down to the thermal scale T « ω c , while matching the opacity expansion at high frequency. Furthermore, we demonstrate that the IOE at NLO accuracy reproduces the characteristic Coulomb tail of the single hard scattering contribution as well as the Gaussian distribution resulting from multiple soft momentum exchanges. Finally, we compare our analytic scheme with a recent numerical solution, that includes a full resummation of multiple scatterings, for LHC-inspired medium parameters. Furthermore, we find a very good agreement both at low and high frequencies showcasing the performance of the IOE which provides for the first time accurate analytic formulas for radiative energy loss in the relevant perturbative kinematic regimes for dense media.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Gravitational production of heavy particles during and after inflation

Abstract We investigate the gravitational production of a scalar fieldχwith a mass exceeding the Hubble scale during inflationm χ ≳H I , employing both analytical and numerical approaches. We demonstrate that the steepest descent method effectively captures the epochs and yields of gravitational production in a compact and simple analytical framework. These analytical results align with the numerical solutions of the field equation. Our study covers three spacetime backgrounds: de Sitter, power-law inflation, and the Starobinsky inflation model. Within these models, we identify two distinct phases of particle production: during and after inflation. During inflation, we derive an accurate analytic expression for the particle production rate, accounting for a varying Hubble rate. After inflation, the additional burst of particle production depends on the inflaton mass around its minimum. When this mass is smaller than the Hubble scale during inflation,H I , there is no significant extra production. However, if the inflaton mass is larger, post-inflation production becomes the dominant contribution. Furthermore, we explore the implications of gravitationally produced heavy fields for dark matter abundance, assuming their cosmological stability.

Physics↗
DOE OSTI2024

Out-of-time-ordered-correlators for the pure inverted quartic oscillator: classical chaos meets quantum stability

Out-of-time-ordered-correlators (OTOCs) have been suggested as a means to diagnose chaotic behavior in quantum mechanical systems. Recently, it was found that OTOCs display exponential growth for the inverted quantum harmonic oscillator, mirroring the fact that this system is classically and quantum mechanically unstable. In this work, I study OTOCs for the inverted anharmonic (pure quartic) oscillator in quantum mechanics, finding only oscillatory behavior despite the classically unstable nature of the system. For higher temperature, OTOCs seem to exhibit saturation consistent with a value of –2< x 2 > T < p 2 > T at late times. I provide analytic evidence from the spectral zeta-function and the WKB method as well as direct numerical solutions of the Schrödinger equation that the inverted quartic oscillator possesses a real and positive energy eigenspectrum, and normalizable wave-functions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Convex Programs for Minimal-Area Problems

The minimal-area problem that defines string diagrams in closed string field theory asks for the metric of least area on a Riemann surface with the condition that all non-contractible closed curves have length at least 2π. This is an extremal length problem in conformal geometry as well as a problem in systolic geometry. Here, we consider the analogous minimal-area problem for homology classes of curves and, with the aid of calibrations and the max flow-min cut theorem, formulate it as a local convex program. We derive an equivalent dual program involving maximization of a concave functional. These two programs give new insights into the form of the minimal-area metric and are amenable to numerical solution. We explain how the homology problem can be modified to provide the solution to the original homotopy problem.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Scale-bridging with the extended/generalized finite element method for linear elastodynamics

This paper presents an extended/generalized finite element method for bridging scales in linear elastodynamics in the absence of scale separation. More precisely, the GFEMgl framework is expanded to enable the numerical solution of multiscale problems through the automated construction of specially-tailored shape functions, thereby enabling high-fidelity finite element modeling on simple, fixed finite element meshes. Furthermore, this introduces time-dependencies in the shape functions in that they are subject to continuous adaptation with time. The temporal aspects of the formulation are investigated by considering the Newmark-β time integration scheme, and the efficacy of mass lumping strategies is explored in an explicit time-stepping scheme. This method is demonstrated on representative wave propagation examples as well as a dynamic fracture problem to assess its accuracy and flexibility.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Nonoverlapping Localized Exponential Time Differencing Methods for Diffusion Problems

In this paper, we propose nonoverlapping localized exponential time differencing (ETD) methods for diffusion problems. The model time-dependent diffusion equation is first reformulated on subdomains based on the nonoverlapping domain decomposition, in which Neumann boundary conditions are imposed on the interfaces for the subdomain problems and Dirichlet type conditions are enforced to form a space-time interface problem. After spatial discretization by standard central finite differences and temporal integration with the first or second order ETD methods, the fully discrete interface problem is obtained. Such an interface problem is then solved iteratively either at each time step or over the whole time interval: the former involves the solution of stationary problems in each subdomain at each iteration while the latter involves the solution of time-dependent subdomain problems at each iteration. For both approaches, we prove that localized ETD solutions conserve mass exactly and converge in time to the exact space semidiscrete solution. Numerical experiments in two dimensions are also presented to illustrate the performance of the proposed methods.

Mass conservation↗
DOE OSTI2022

Multiscale modeling and nonlinear model predictive control for flue gas desulfurization

The primary source of sulfur dioxide (SO 2 ) emissions is flue gas from fossil fuels-based power plants. SO 2 emissions are known to not only cause health issues, but also have an adverse effect on the environment in various ways. Several Flue Gas Desulfurization (FGD) technologies have been incorporated in power plants. The most popular technology is Wet FGD, where a limestone slurry is used to absorb SO 2 from the flue gas. A detailed droplet scale model describing the instantaneous and finite rate chemistry is developed. The ill-posed Differential-Algebraic Equation (DAE) droplet model is reformulated to a well-posed index-1 DAE through index reduction. The droplet model is integrated with the bulk phase by incorporating gas-liquid mass transfer, and an oxidation reactor model to simulate the dynamic operation of the counter-current spray scrubber. As a result, the model has a well-conditioned Jacobian and overcomes the modeling challenges of previous works and enables numerical solution without requiring carefully selected initialization or specialized solution procedures. The model is successfully validated using power plant measurements, and nonlinear model predictive control (NMPC) studies are demonstrated to optimize recycle stream flowrates to minimize pumping costs.

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

Differentiable lagrangian shock hydrodynamics with application to stable shock acceleration of density interfaces

We develop a gradient based optimization approach for the equations of compressible, Lagrangian hydrodynamics and demonstrate how it can be employed to automatically uncover strategies to control hydrodynamic instabilities arising from shock acceleration of density interfaces. Strategies for controlling the Richtmyer-Meshkov instability (RMI) are of great benefit for inertial confinement fusion (ICF) where shock interactions with many small imperfections in the density interface lead to instabilities which rapidly grow over time. These instabilities lead to mixing which, in the case of laser driven ICF, quenches the runaway fusion process ruining the potential for positive energy return. Here, we demonstrate that control of these instabilities can be achieved by optimization of initial conditions with ( > 100) parameters. Optimizing over a large parameter space like this is not possible with gradient-free optimization strategies. This requires computation of the gradient of the outputs of a numerical solution to the equations of Lagrangian hydrodynamics with respect to the inputs. We show that the efficient computation of these gradients is made possible via a judicious application of (i) adjoint methods, the exact formal representation of sensitivities involving partial differential equations, and (ii) automatic differentiation (AD), the algorithmic calculation of derivatives of functions. Careful regularization of multiple operators including artificial viscosity and timestep control is required. We perform design optimization of > 100 parameter energy field driving the Richtmyer Meshkov instability showing significant suppression while simultaneously enhancing the acceleration of the interface relative to a nominal baseline case.

Hydrophysics↗
DOE OSTI2021

Two-color pyrometry based flame to fuel surface radiative heat flux diagnostic using flamelets

In this study, a non-intrusive two-color pyrometry based radiative heat flux diagnostic is presented that accounts for the self-absorption effects. This diagnostic relies on looking up the flame temperature and soot volume fraction using the ratio of color intensities obtained from digital cameras and numerical solutions of 1D steady-state diffusion flames. Virtual two color pyrometry of computed flame show a unique one-to-one mapping of strained flames with intensity ratio; thereby allowing flames to be indexed and creation of a two-color flamelet manifold (TCFM). The TCFM is a function of two variables; the ratio of red to green intensities (flame index) and physical distance to the stoichiometric surface defined using a level-set function. The developed diagnostic is used in upward flame spread experiments where an approximate flame hull reconstruction method is applied to provide the 3D level-set function and intensity ratio for use of TCFM to provide radiative absorption properties for 3D ray tracing. Accounting for self- absorption effects provide improved soot volume fraction estimates. In conclusion, the radiative heat flux estimates are found to be in very good agreement with literature and improved results are obtained near the flame base.

42 ENGINEERING↗
DOE OSTI2023

A projection-based analytical Jacobian framework for chemical kinetics applications

A major challenge in simulating complex combustion systems with detailed chemical kinetic models is the cost of integrating the chemical source terms, often done using stiff ODE solvers that require frequent Jacobian evaluations. Using analytically derived Jacobian matrices instead of divided-difference-based numerical Jacobian approximations can significantly reduce the associated computational cost. However, ambiguities arise in the formulation of analytical Jacobians because the chemical state of the system, or state vector, can be expressed in multiple ways, involving variables that are typically not independent from one another. Here, in this work, the consequences of those ambiguities on practical calculations are characterized in detail, and a generalized, projection-based framework is proposed as a mitigation strategy. Performances are assessed in a series of test cases involving a variety of configurations and numerical solution approaches. Results show that with proper treatment, commonly used analytical Jacobian formulations can be considered as equivalent for practical purposes, thereby alleviating concerns that the state vector chosen to express the governing equations and corresponding analytical Jacobian may significantly impact the accuracy of the simulations.

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

Dynamic modeling and simulation of pressure swing adsorption processes using toPSAil

Pressure swing adsorption (PSA) has attracted significant recent interest for chemical process intensification due to its potential for high energy efficiency and amenability to small, modular designs. However, the lack of simulation tools that are readily available, transparent, and trusted, has been identified as a serious impediment to widespread adoption of PSA, as well as to further research on PSA modeling, numerical solution, optimization, and control. This paper presents a complete framework for dynamic modeling and simulation of PSA processes and its implementation in an open-source simulator called toPSAil. Further, the presentation is tutorial and includes many modeling and implementation details often overlooked in existing literature. Novel methods are presented for handling flow reversals and implementing various pressure–flow relationships, along with controlled boundary conditions. Finally, the code contains several innovations designed to improve efficiency and reduce the extensive trial-and-error tuning often required to produce a working PSA cycle.

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

Phenomena-based graph representations and applications to chemical process simulation

Rapid and robust simulation of chemical processes is critical to conduct process design, optimization, techno-economic analysis, and sustainability analysis. Yet, efficiently solving simulation models remains a challenge due to the highly coupled and nonlinear nature of the underlying algebraic equations that capture the physical phenomena taking place in the process (e.g., material and energy conservation, phase equilibrium, reactions). In this work, we show that graph-theoretic representations of the physical phenomena within unit operations can help navigate and decompose equations to systematically identify alternative approaches for fast and robust numerical solutions. Specifically, we present a graph-theoretic abstraction that captures the connectivity between the model variables/equations and use this abstraction to group variables/equations into fundamental phenomena. We show that phenomena-based decomposition of the underlying equations can help decouple nonlinearities and enforce material/energy conservation at the process level to accelerate convergence. The proposed decomposition approach differs from the more traditional sequential modular simulation approach, in which equations are grouped and decomposed by unit operations. We implemented the phenomena-based decomposition in BioSTEAM—an open-source process simulation platform in Python—and demonstrated that this approach can converge a variety of separation process models. Compared to sequential modular simulation, the phenomena-based approach can converge idealized systems faster, but it can be slower for (or even fail to converge) highly coupled and nonideal process systems.

Convergence↗
DOE OSTI2020

Hydro-mechanical coupled modeling of hydraulic fracturing using the mesh fragmentation technique

The inclusion of special interface elements between standard finite elements is becoming a common technique to model discontinuities in porous media using the finite element method (FEM). Recently, it was proved that high aspect ratio (HAR) elements can reproduce very satisfactorily the main features of behavior observed in a single hydraulically-induced fracture. In this paper, the mesh fragmentation technique (MFT) is proposed to extend the application of HAR elements to simulate more general problems involving the formation of hydraulic fractures in rocks by introducing this type of element in-between the standard FE of a typical mesh. The proposed framework makes use of standard FE techniques. Therefore, it is relatively easy to upgrade an existing FE program for continuous porous media to deal with evolving discontinuities. The proposed approach is verified and validated against available analytical and numerical solutions. The crack patterns predicted by the MFT are also compared with the ones observed in the laboratory. The formation of multiple fractures is also analyzed. In all cases, the proposed technique was able to properly capture the main features of rock behavior subjected to hydraulic fracturing.

58 GEOSCIENCES↗