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DOE OSTI2023

Condensation heat transfer and pressure drop of low-global warming potential refrigerants in smooth aluminum tubes

In this work we report condensation heat transfer coefficient and pressure drop data for R-454B, R-32, and R-454C. These refrigerants are low Global Warming Potential (GWP) replacements for R-410A. We obtained these data in a smooth 7.2 mm outer diameter (5.94 mm inner diameter) aluminum tube. In these experiments, the key variables were condensation temperature (35 °C ≤ T cond ≤ 50 °C) and refrigerant mass flux (151.1 ≤ G ≤ 347.3 kg m –2 s –1 ). In general, for similar nominal operating conditions, we measured the highest heat transfer coefficients for R-32 and the lowest for R-454C. Among the correlations we used to predict the heat transfer data for all three refrigerants, the one developed by Thome et al. (2003) predicted the data with the greatest accuracy. Deviations between experimental data and predictions of this correlation were 21.7% for R-454B (with SBG correction), 22.0% for R-32, and 18.8% for R-454C (with SBG correction). Experimental pressure gradient data were predicted by the Friedel correlation Friedel (1979) with deviations of 13.8% for R-454B, 9.8% for R-32, and 10.2% for R-454C. In this work, we also compare the predictions of the Cavallini et al. correlation Cavallini et al. (2006) for R-454B and R-32 in smooth copper versus smooth aluminum tubes. To improve this correlation’s predictive capability for aluminum tubes, we have proposed some modifications. After incorporating these modifications, the deviations between the correlation’s predictions and our data were 10% for R-454B (with SBG correction), 8.1% for R-32, and 5.2% for R-454C (with SBG correction). Furthermore, these data and findings will assist the HVAC and refrigeration industry to implement low-GWP refrigerants in condensers using smooth aluminum tubes.

Aluminum tube↗

DOE OSTI2021

Exploring and enhancing the accuracy of interior-scaled Perdew–Zunger self-interaction correction

The Perdew–Zunger self-interaction correction (PZ-SIC) improves the performance of density functional approximations for the properties that involve significant self-interaction error (SIE), as in stretched bond situations, but overcorrects for equilibrium properties where SIE is insignificant. This overcorrection is often reduced by local scaling self-interaction correction (LSIC) of the PZ-SIC to the local spin density approximation (LSDA). Here, we propose a new scaling factor to use in an LSIC-like approach that satisfies an additional important constraint: the correct coefficient of the atomic number Z in the asymptotic expansion of the exchange–correlation (xc) energy for atoms. LSIC and LSIC+ are scaled by functions of the iso-orbital indicator z σ , which distinguishes one-electron regions from many-electron regions. LSIC+ applied to the LSDA works better for many equilibrium properties than LSDA-LSIC and the Perdew, Burke, and Ernzerhof generalized gradient approximation (GGA), and almost close to the strongly constrained and appropriately normed (SCAN) meta-GGA. LSDA-LSIC and LSDA-LSIC+, however, fail to predict interaction energies involving weaker bonds, in sharp contrast to their earlier successes. It is found that more than one set of localized SIC orbitals can yield a nearly degenerate energetic description of the same multiple covalent bond, suggesting that a consistent chemical interpretation of the localized orbitals requires a new way to choose their Fermi orbital descriptors. To make a locally scaled down SIC to functionals beyond the LSDA requires a gauge transformation of the functional’s energy density. Here, the resulting SCAN-sdSIC, evaluated on SCAN-SIC total and localized orbital densities, leads to an acceptable description of many equilibrium properties including the dissociation energies of weak bonds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Two-Fluid and Discrete Element Modeling of a Parallel Plate Fluidized Bed Heat Exchanger for Concentrating Solar Power

A novel high-temperature particle solar receiver is developed using a light trapping planar cavity configuration. As particles fall through the cavity, the concentrated solar radiation warms the boundaries of the receiver and in turn heats the particles. Particles flow through the system, forming a fluidized bed at the lower section, leaving the system from the bottom at a constant flowrate. Air is introduced to the system as the fluidizing medium to improve particle heat transfer and mixing. A laboratory scale cavity receiver is built by collaborators at the Colorado School of Mines and their data are used for model validation. In this experimental setup, near IR quartz lamp is used to provide flux to the vertical wall of the heat exchanger. The system is modeled using the discrete element method and a continuum two-fluid method. The computational model matches the experimental system size and the particle size distribution is assumed monodisperse. A new continuum conduction model that accounts for the effects of solid concentration is implemented, and the heat flux boundary condition matches the experimental setup. Radiative heat transfer is estimated using a widely used correlation during the post-processing step to determine an overall heat transfer coefficient. The model is validated against testing data and achieves less than 30% discrepancy and a heat transfer coefficient greater than 1000 W/m2 K.

concentrating solar power↗

DOE OSTI2023

Multiphase Modeling in a Parallel Plate Fluidized Bed Receiver for Concentrating Solar Power

A novel high temperature particle solar receiver is developed by using a light trapping planar cavity configuration. As particles fall through the cavity, the concentrated solar radiation warms the boundaries of the receiver and in turn heats the particles. Particles flow through the system, forming a packed bed at the lower end, leaving the system from the bottom at a constant flow rate. Air is introduced to the system as the fluidizing medium to improve particle heat transfer and mixing. A laboratory scale cavity receiver is built and a near IR quartz lamp is used to provide flux to the vertical wall of the heat exchanger. The system is modeled using a continuum two-fluid method. The computational model matches the experimental system size and the particle size distribution is assumed monodisperse. A conduction model that accounts for the effects of solid concentration is implemented, and the heat flux boundary condition matches the experimental setup. Radiative heat transfer is estimated using a widely used correlation during the post-processing step to determine an overall heat transfer coefficient. The model is validated against testing data and achieves less than 30% discrepancy and a heat transfer coefficient greater than 1000 W/m2K.

CSP↗

DOE OSTI2025

An Early Investigation of the HHL Quantum Linear Solver for Scientific Applications

In this paper, we explore using the Harrow–Hassidim–Lloyd (HHL) algorithm to address scientific and engineering problems through quantum computing, utilizing the NWQSim simulation package on a high-performance computing platform. Focusing on domains such as power-grid management and climate projection, we demonstrate the correlations of the accuracy of quantum phase estimation, along with various properties of coefficient matrices, on the final solution and quantum resource cost in iterative and non-iterative numerical methods such as the Newton–Raphson method and finite difference method, as well as their impacts on quantum error correction costs using the Microsoft Azure Quantum resource estimator. We summarize the exponential resource cost from quantum phase estimation before and after quantum error correction and illustrate a potential way to reduce the demands on physical qubits. This work lays down a preliminary step for future investigations, urging a closer examination of quantum algorithms’ scalability and efficiency in domain applications.

hybrid software for QC-HPC↗

DOE OSTI2025

Integrated Molten Salt Reactor Modeling Capabilities in NEAMS Thermal Hydraulics Tools

The DOE neams program supports a full range of computational thermal fluids analysis capabilities and code developments for a broad range of advanced reactor concepts. The research and development approach under the thermal fluids technical area synergistically combines three length and time scales in a hierarchical multi-scale approach. To enable multi-scale thermal fluids capability using these codes, a key joint effort has been underway to develop an integrated system- and engineering-scale thermal fluids analysis capability, through integration of SAM and Pronghorn codes, both based on the MOOSE framework. This report summarizes recent advances in developing an integrated system- and engineering-scale modeling capability for the msr concept, which has gained significant interest in recent years. A consistent framework was established by coupling Pronghorn and SAM through the Saline interface, with thermophysical properties provided by the Molten Salt Thermal Property Database (MSTDB-TP). Further improvements were made to the coupling schemes and domain-overlapping strategies, enhancing the stability and robustness of multi-code simulations. Verification and validation efforts demonstrate the accuracy of this integration across a range of benchmark problems, including one-dimensional heated pipe flows, three-dimensional natural convection loops with evolving isotopic compositions, and \gls{msre} demonstration cases. Within Pronghorn, new capabilities were introduced to model corrosion and noble-metal plating phenomena, supported by an extended thermal-hydraulics framework and refined turbulence treatments. To capture two-phase flow behavior, a multiphase Euler–Euler model was implemented in Pronghorn, including advanced closure relations, high-resolution advection techniques, and capillary force reconstruction. Preliminary verification cases confirm the fidelity of the approach, while planned validation efforts target canonical multiphase benchmarks and application to msr components such as the msre pump bowl. Finally, updates to SAM’s msr mass transfer modeling were extended to consider noble gas migration into porous structures like graphite. The point kinetics model was updated to include reactivity feedback contributions from any defined species, such as xenon. The gas transport model was expanded for applicability to gas mixtures, bubble efflux phenomena, and species transport between liquid and gas phases. A selection of multi-scale Sherwood number correlations from MOSCATO/NekRS and multi-phase correlations from literature have been added for improved accuracy in calculating mass transfer coefficients. A companion effort on developing system-level redox corrosion has also been incorporated into SAM. Collectively, these enhancements strengthen the predictive capability of SAM and Pronghorn for simulating MSR thermal-hydraulics, corrosion, multiphase behavior, and fission-product transport, providing a more complete toolset for design, safety analysis, and licensing support of next-generation \gls{msr}s.

42 - ENGINEERING↗

DOE OSTI2021

Quantification of Deformation-Induced Concentration Fluctuations in Polymeric Liquids by Small-Angle Neutron Scattering

This study demonstrates how the large concentration fluctuations of polymeric liquids under deformation and flow can be quantitatively studied by applying the spherical harmonic expansion technique to small-angle neutron scattering. Using a series of binary polymer blends, it is shown that the emergence of the so-called butterfly patterns is caused by the change of sign in the leading anisotropic component of the small-angle spectrum, when the scattering is dominated by intermolecular correlation associated with flow-induced demixing. The increasing spatial fluctuations of concentration are evidenced by the enhancement of the isotropic component of the scattering spectrum in the zero-angle limit and peak shift of the leading anisotropic coefficients toward low Q. Additionally, the spherical harmonic expansion framework permits real-space analysis of anisotropic scattering length density correlation in a convenient form. The methodology described in this work provides a concrete venue for quantitative studies of phase behavior of fluids under deformation and flow via small-angle scattering techniques, where mainly qualitative approaches were previously employed.

Chemical structure↗

DOE OSTI2020

Nonrandom two‐liquid activity coefficient model with association theory

Abstract Considered one of the most versatile and widely used classical thermodynamic models to correlate phase equilibria behavior of nonideal systems, the nonrandom two‐liquid (NRTL) theory does not explicitly account for specific chemical associations such as hydrogen bonding. This deficiency has been recognized as the cause for unsatisfactory representation of association systems like methanol–alkanes binaries. This work presents a practical approach to integrate Wertheim's perturbation theory for association contribution with the classical NRTL model. Specifically, the association contribution is calculated from pre‐determined molecule‐specific association strengths while the physical interaction contribution is captured with NRTL binary interaction parameters. The resulting association NRTL model correlates fluid phase equilibria of association systems with few adjustable parameters and offers improved predictive capability for higher order systems.

Hao, Yifan↗

DOE OSTI2022

Thermodynamic modeling of aqueous lithium salt solutions with association electrolyte nonrandom two-liquid activity coefficient model

The high charge density of lithium ion and the resulting strong association phenomena make thermodynamic modeling of aqueous lithium electrolyte solutions extremely challenging. In this study, the association electrolyte nonrandom two-liquid activity coefficient model of Lin et al. (AIChE J. 2022, 68(2), e17422) is utilized to correlate and predict thermodynamic properties and solubility behavior of aqueous single electrolyte solutions of LiCl, LiBr, LiI, and LiNO 3 , and their mixed electrolyte solutions. Capturing self-association of water, cross-association of ion and water for hydration, and cross-association of cation and anion for ion-pairing, the association model accurately represents the literature experimental data up to saturation concentrations and at the temperature ranging from 263 K to 523 K. Here, this study further investigated the effect of anions of the lithium salts, and re-confirmed that the order of solution non-ideality as LiI > LiBr > LiCl > LiNO 3 because the anions with stronger association strengths are more likely to form ion pairs and thus lower the mean ionic activity coefficients.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

The inflationary wavefunction from analyticity and factorization

Here, we study the analytic properties of tree-level wavefunction coefficients in quasi-de Sitter space. We focus on theories which spontaneously break dS boost symmetries and can produce significant non-Gaussianities. The corresponding inflationary correlators are (approximately) scale invariant, but are not invariant under the full conformal group. We derive cutting rules and dispersion formulas for the late-time wavefunction coefficients by using factorization and analyticity properties of the dS bulk-to-bulk propagator. This gives a unitarity method which is valid at tree-level for general n-point functions and for fields of arbitrary mass. Using the cutting rules and dispersion formulas, we are able to compute n-point functions by gluing together lower-point functions. As an application, we study general four-point, scalar exchange diagrams in the EFT of inflation. We show that exchange diagrams constructed from boost-breaking interactions can be written as a finite sum over residues. Finally, we explain how the dS identities used in this work are related by analytic continuation to analogous identities in Anti-de Sitter space.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Carving out OPE space and precise O(2) model critical exponents

We develop new tools for isolating CFTs using the numerical bootstrap. A “cutting surface” algorithm for scanning OPE coefficients makes it possible to find islands in high-dimensional spaces. Together with recent progress in large-scale semidefinite programming, this enables bootstrap studies of much larger systems of correlation functions than was previously practical. We apply these methods to correlation functions of charge-0, 1, and 2 scalars in the 3d O(2) model, computing new precise values for scaling dimensions and OPE coefficients in this theory. Our new determinations of scaling dimensions are consistent with and improve upon existing Monte Carlo simulations, sharpening the existing decades-old 8σ discrepancy between theory and experiment.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Many-body factorization and position–momentum equivalence of nuclear short-range correlations

While mean-field approximations, such as the nuclear shell model, provide a good description of many bulk nuclear properties, they fail to capture the important effects of nucleon–nucleon correlations such as the short-distance and high-momentum components of the nuclear many-body wave function1. Here, we study these components using the effective pair-based generalized contact formalism and ab initio quantum Monte Carlo calculations of nuclei from deuteron to 40 Ca. We observe a universal factorization of the many-body nuclear wave function at short distance into a strongly interacting pair and a weakly interacting residual system. The residual system distribution is consistent with that of an uncorrelated system, showing that short-distance correlation effects are predominantly embedded in two-body correlations. Spin- and isospin-dependent ‘nuclear contact terms’ are extracted in both coordinate and momentum space for different realistic nuclear potentials. The contact coefficient ratio between two different nuclei shows very little dependence on the nuclear interaction model. These findings thus allow extending the application of mean-field approximations to short-range correlated pair formation by showing that the relative abundance of short-range pairs in the nucleus is a long-range (that is, mean field) quantity that is insensitive to the short-distance nature of the nuclear force.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Azimuthal anisotropy of dijet events in PbPb collisions at $$ \sqrt{s_{\textrm{NN}}} $$ = 5.02 TeV

A bstract The path-length dependent parton energy loss within the dense partonic medium created in lead-lead collisions at a nucleon-nucleon center-of-mass energy of $$ \sqrt{s_{\textrm{NN}}} $$ s NN = 5 . 02 TeV is studied by determining the azimuthal anisotropies for dijets with high transverse momentum. The data were collected by the CMS experiment in 2018 and correspond to an integrated luminosity of 1.69 nb − 1 . For events containing back-to-back jets, correlations in relative azimuthal angle and pseudorapidity ( η ) between jets and hadrons, and between two hadrons, are constructed. The anisotropies are expressed as the Fourier expansion coefficients v n , n = 2–4 of these azimuthal distributions. The dijet v n values are extracted from long-range (1 . 5 < |∆ η | < 2 . 5) components of these correlations, which suppresses the background contributions from jet fragmentation processes. Positive dijet v 2 values are observed which increase from central to more peripheral events, while the v 3 and v 4 values are consistent with zero within experimental uncertainties.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Elliptic flow of charged particles at midrapidity relative to the spectator plane in Pb–Pb and Xe–Xe collisions

Measurements of the elliptic flow coefficient relative to the collision plane defined by the spectator neutrons v 2 {$Ψ_{SP}$} in collisions of Pb ions at center-of-mass energy per nucleon–nucleon pair $\sqrt{s_{NN}}=$ 2.76 TeV and Xe ions at $\sqrt{s_{NN}}=$ 5.44 TeV are reported. The results are presented for charged particles produced at midrapidity as a function of centrality and transverse momentum for the 5–70% and 0.2–6 GeV/c ranges, respectively. The ratio between v 2 {$Ψ_{SP}$} and the elliptic flow coefficient relative to the participant plane v 2 {4}, estimated using four-particle correlations, deviates by up to 20% from unity depending on centrality. This observation differs strongly from the magnitude of the corresponding eccentricity ratios predicted by the T R ENTo and the elliptic power models of initial state fluctuations that are tuned to describe the participant plane anisotropies. The differences can be interpreted as a decorrelation of the neutron spectator plane and the reaction plane because of fragmentation of the remnants from the colliding nuclei, which points to an incompleteness of current models describing the initial state fluctuations. A significant transverse momentum dependence of the ratio v 2 {$Ψ_{SP}$} /v 2 {4} is observed in all but the most central collisions, which may help to understand whether momentum anisotropies at low and intermediate transverse momentum have a common origin in initial state fluctuations. The ratios of v 2 {$Ψ_{SP}$} and v 2 {4} to the corresponding initial state eccentricities for Xe–Xe and Pb–Pb collisions at similar initial entropy density show a difference of (7.0 ± 0.9)% with an additional variation of +1.8% when including RHIC data in the T R ENTo parameter extraction. These observations provide new experimental constraints for viscous effects in the hydrodynamic modeling of the expanding quark–gluon plasma produced in heavy-ion collisions at the LHC.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Electrode Elastic Modulus as the Dominant Factor in the Capping Effect in Ferroelectric Hafnium Zirconium Oxide Thin Films

The discovery of ferroelectricity in hafnia based thin films has catalyzed significant research focused on understanding the ferroelectric property origins and means to increase stability of the ferroelectric phase. Prior studies have revealed that biaxial tensile stress via an electrode “capping effect” is a suspected ferroelectric phase stabilization mechanism. This effect is commonly reported to stem from a coefficient of thermal expansion (CTE) incongruency between the hafnia and top electrode. Despite reported correlations between ferroelectric phase fraction and electrode CTE, the thick silicon substrate dominates the mechanics and CTE-related stresses, negating any dominant contribution from an electrode CTE mismatch toward the capping effect. In this work, these discrepancies are reconciled, and the origin of these differences deriving from electrode elastic modulus, not CTE, is demonstrated. Pt/M/TaN/Hf 0.5 Zr 0.5 O 2 /TaN/Si devices, where M is platinum, TaN, iridium, tungsten, and ruthenium, were fabricated. Sin 2 (ψ)-based X-ray diffraction measurements of biaxial stress in the HZO layer reveal a strong correlation between biaxial stress, remanent polarization, and electrode elastic modulus. Conversely, a low correlation exists between the electrode CTE, HZO biaxial stress, and remanent polarization. A higher elastic modulus enhances the resistance to electrode elastic deformation, which intensifies the capping effect during crystallization, and culminates in the tandem restriction of out-of-plane hafnia volume expansion and preferential orientation of the polar c-axis normal to the plane. These behaviors concomitantly increase the ferroelectric phase stability and polarization magnitude. This work provides electrode material selection guidelines toward the development of high-performing ferroelectric hafnia into microelectronic devices, such as nonvolatile memories.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Multicomponent mutual diffusion in the warm, dense matter regime

We present a study in the warm, dense matter regime of transport properties for a ternary mixture of the isotopes of hydrogen at 5 g/cm3 at temperatures between 50 and 400 eV as well as for a quaternary system with added carbon at 20 g/cm3 and 10 eV. We determine the properties from a series of orbital-free molecular dynamics simulations and calculate the diffusion coefficients in the Maxwell–Stefan (MS) formulation. The Darken approximation, which includes only time correlations between the same atom of the same species, gives reasonable agreement with the full MS results. However, we find that the reasons for this concurrence rest with more complex, and somewhat subtle, details within the MS prescription.

Ticknor, C. (ORCID:0000000199724524)↗

DOE OSTI2022

Strongly correlated itinerant magnetism near superconductivity in NiTa 4 Se 8

Metallic ferromagnets with strongly interacting electrons often exhibit remarkable electronic phases such as ferromagnetic superconductivity, complex spin textures, and nontrivial topology. Here, in this report, we discuss the synthesis of a layered magnetic metal NiTa 4 Se 8 (or Ni 1/4 TaSe 2 ) with a Curie temperature of 58 Kelvin. Magnetization data and density functional theory calculations indicate that the nickel atoms host uniaxial ferromagnetic order of about 0.7µ B per atom, while an even smaller moment is generated in the itinerant tantalum conduction electrons. Strong correlations are evident in flat bands near the Fermi level, a high heat capacity coefficient, and a high Kadowaki-Woods ratio. Density functional theory calculations suggest that electron and hole Fermi surfaces in the ferromagnetic phase are associated with opposite spin polarization. When the system is diluted of magnetic ions, the samples become superconducting below about 2 Kelvin. We discuss possible mechanisms for superconductivity in this family.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2021

Azimuthal dependence of two-particle transverse momentum current correlations

Two-particle transverse momentum correlation functions are a powerful technique for understanding the dynamics of relativistic heavy-ion collisions. Among these, the transverse momentum correlator G 2 (Δη,Δφ) is of particular interest for its potential sensitivity to the shear viscosity per unit of entropy density η/s of the quark-gluon plasma formed in heavy-ion collisions. We use the UrQMD, AMPT, and EPOS models for Au–Au at √ s NN = 200 GeV and Pb–Pb at √ s NN = 2760 GeV to investigate the long range azimuthal dependence of G 2 (Δη,Δφ), and explore its utility to constrain η/s based on charged particle correlations. We find that the three models yield quantitatively distinct transverse momentum Fourier harmonics coefficients $a$ $^{pT}_{n}$. We also observe these coefficients exhibit a significant dependence on η/s in the context of the AMPT model. These observations suggest that exhaustive measurements of the dependence of G 2 (Δφ) with collision energy, system size, collision centrality, in particular, offer the potential to distinguish between different theoretical models and their underlying assumptions. Exhaustive analyses of G 2 (Δφ) obtained in large and small systems should also be instrumental in establishing new constraints for precise extraction of η/s.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗