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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

High-efficiency purification of CH 4 and H 2 energy sources enabled by a phosphotungstic acid-supported Os single-atom catalyst

Methane (CH 4 ) and hydrogen (H 2 ) show promise as low-carbon energy sources, but their impurities, including H 2 and CO, pose challenges for storage and use. To address these challenges, a robust purification protocol for CH 4 and/or H 2 , combined with the catalytic conversion of impurities into CO 2 and H 2 O, is a compelling solution. Here, in this work, we investigated 11 phosphotungstic acid (PTA)-supported single-atom catalysts (SACs) by density functional theory (DFT) computations. Os 1 /PTA SACs exhibited superior catalytic activity, and the ease of oxidation follows the CO > H 2 > CH 4 order. It facilitated efficient purification of CH 4 in solvents such as water, MeOH, and various others. For H 2 purification, Os 1 /PTA SACs demonstrated excellent performance in gas, water, and MeOH. Notably, in water and MeOH, it selectively removed CO without consuming H 2 with low free energy barriers. The strong Os-PTA interactions and charge transfer mechanism contributed to its exceptional catalytic activity. Our findings shed light on SAC behavior and their potential for efficient CH 4 and H 2 purification. By addressing impurity challenges and improving clean energy utilization, these findings contribute to the development of sustainable energy technologies.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2023

Design of CO 2 Selective Type 3 Porous Liquids Through Porous Host Morphology

Direct air capture (DAC) of CO 2 is a negative emission technology under development to limit the impacts of climate change. The dilute concentration of CO 2 in the atmosphere (~400 ppm) requires new materials for carbon capture with increased CO 2 selectivity that is not met with current carbon capture materials. Porous liquids (PLs) are an emerging candidate for carbon capture and consists of a combination of solvents and porous hosts that creates a liquid with permanent porosity. The fundamental mechanisms of carbon capture in a PL are relatively unknown. To uncover these mechanisms, PLs were synthesized consisting of three different zeolitic-imidazolate framework (ZIF-8, ZIF-67, or ZIF-69) porous host in a water/glycol/2-methylimidazole solvent. The most stable composition was based on ZIF-8 and exhibited carbon capture following exposure to CO 2 . Density functional theory identified a three-step carbon capture mechanism based on (i) reaction of OH- with ethylene glycol in the solution followed by (ii) formation of 2-hydroxyethyl carbonate, which (iii) further react with OH- to form a carbonate species. This mechanism was validated with experimental nuclear magnetic resonance spectroscopy (NMR) to identify the dissolved carbonate phases and the decrease in the pH during CO 2 exposure. Deuterated samples of the ZIF-8 PLs were synthesized and analyzed via neutron diffraction at the Spallation Neutron Sources at Oak Ridge National Laboratory. Results identified differences in diffraction for PLs pre- and post-CO 2 exposure that will be combined with ab initio molecular dynamics data of the same PL composition to identify how the presence of a solvent-porous host interfaces results in carbon capture.

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

Mixed gauge-global symmetries, elliptic modes, and black hole thermodynamics in Hořava-Lifshitz gravity

In Hořava-Lifshitz gravity, a putative consistent theory of quantum gravity for which there is evidence for both black hole thermodynamics and a holographic construction, spacetime is endowed with a preferred dynamical spacelike foliation. The theory has a leaf reparameterization symmetry that is neither global nor local gauge, hyperbolic and elliptic equations of motion, a lack of splittability, and universal horizon black hole solutions. The reparameterization symmetry is “mixed”: it is a local symmetry in one coordinate yet global on each leaf. More broadly it is an example of both unfree and projectable gauge symmetries. The mixed symmetry and associated charge has not yet been accounted for in calculations of universal horizon thermodynamics in Hořava-Lifshitz gravity. This has led to problems, in particular the failure of the first law in a class of asymptotically AdS solutions where the normal to the leaves of the foliation is not aligned with the time translation Killing vector at infinity. We show how the dynamics of the charge corresponding to this symmetry coupled with the other features above resolves this issue. We then briefly comment how this mixed symmetry, the corresponding charge, and the elliptic equations of motion also conspire to evade recent holographic arguments for only local gauge fields in consistent theories of quantum gravity due to the lack of splittability of the elliptic equation and associated mode.

Global Symmetries↗
DOE OSTI2023

Transport across interfaces in symmetric orbifolds

We examine how conformal boundaries encode energy transport coefficients — namely transmission and reflection probabilities — of corresponding conformal interfaces in symmetric orbifold theories. These constitute a large class of irrational theories and are closely related to holographic setups. Our central goal is to compare such coefficients at the orbifold point (a field theory calculation) against their values when the orbifold is highly deformed (a gravity calculation) — an approach akin to past AdS/CFT-guided comparisons of physical quantities at strong versus weak coupling. At the orbifold point, we find that the (weighted-average) transport coefficients are simply averages of coefficients in the underlying seed theory. We then focus on the symmetric orbifold of the T 4 sigma model interface CFT dual to type IIB supergravity on the 3d Janus solution. We compare the holographic transmission coefficient, which was found by [1], to that of the orbifold point. We find that the profile of the transmission coefficient substantially increases with the coupling, in contrast to boundary entropy. We also present some related ideas about twisted-sector data encoded by boundary states.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Islands and Page curves in 4d from Type IIB

Variants of the black hole information paradox are studied in Type IIB string theory setups that realize four-dimensional gravity coupled to a bath. The setups are string theory versions of doubly-holographic Karch/Randall brane worlds, with black holes coupled to non-gravitating and gravitating baths. The 10d versions are based on fully backreacted solutions for configurations of D3, D5 and NS5 branes, and admit dual descriptions as N = 4 SYM on a half space and 3d $T$$^{σ}_{ρ}$ [SU(N)] SCFTs. Island contributions to the entanglement entropy of black hole radiation systems are identified through Ryu/Takayanagi surfaces and lead to Page curves. Analogs of the critical angles found in the Karch/Randall models are identified in 10d, as critical parameters in the brane configurations and dual field theories.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

The superconformal index and black hole instabilities

The superconformal index of $\mathcal{N}$ = 4 supersymmetric Yang-Mills theory with gauge group U(N) has provided powerful insights into the entropy of supersymmetric black holes in AdS 5 × S 5 , including some sub-leading logarithmic and non-perturbative corrections. Recently, the phase space of supersymmetric solutions has been argued to contain configurations other than the asymptotically AdS 5 black hole. Such configurations include the so-called grey galaxies where the black hole at the center is surrounded by a gas of gravitons. By numerically evaluating the superconformal index of $\mathcal{N}$ = 4 supersymmetric Yang-Mills at small values of N, we detect systematic deviations from the entropy of black holes with two distinct angular momenta. We find that the giant graviton expansion of the index is a numerically efficient way of evaluating the index that complements the direct character evaluation and allows for explicit access to N ≤ 15 with up to two giant gravitons in the expansion. We find it remarkable that a supersymmetric quantity in field theory, usually thought of as a rigid counting observable, indeed contains information about different phases in the space of supersymmetric solutions on the gravity side.

AdS-CFT correspondence↗
DOE OSTI2022

Divertorlets concept for low-recycling fusion reactor divertor: experimental, analytical and numerical verification

The 'divertorlets' concept is a potential non-evaporative liquid metal solution for heat removal at low recycling regime. A toroidal divertorlets prototype was built and tested in LMX-U at Princeton Plasma Physics Laboratory to evaluate the performance of this configuration. Here, details of the design, experimental results, comparison with analytical theory and MHD numerical simulations of toroidal divertorlets are covered. Experiments, analytical model and simulations showed agreement and allowed the projection of operation properties at higher magnetic flux densities (reactor-like operation), proving the concept to be a compelling solution for divertor applications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Holography and unitarity

If holography is an equivalence between quantum theories, one might expect it to be described by a map that is a bijective isometry between bulk and boundary Hilbert spaces, preserving the hamiltonian and symmetries. Holography has been believed to be a property of gravitational (or string) theories, but not of non-gravitational theories; specifically Marolf has argued that it originates from the gauge symmetries and constraints of gravity. These observations suggest study of the assumed holographic map as a function of the gravitational coupling G . The zero coupling limit gives ordinary quantum field theory, and is therefore not necessarily expected to be holographic. This, and the structure of gravity at non-zero G , raises important questions about the full map. In particular, construction of a holographic map appears to require as input a solution of the nonperturbative analog of the bulk gravitational constraints, that is, the unitary bulk evolution. Moreover, examination of the candidate boundary algebra, including the boundary hamiltonian, reveals commutators that don’t close in the usual fashion expected for a boundary theory.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Tracking the Light-Induced Excited-State Dynamics and Structural Configurations of an Extraordinarily Long-Lived Metastable State at Room Temperature

Time-resolved X-ray (Tr-XAS) and optical transient absorption (OTA) spectroscopy in the pico-microsecond time scale coupled with Density Functional theory calculations are applied to study the light-induced spin crossover processes of a Fe-based macrocyclic complex in solution. Tr-XAS analysis after light illumination shows the formation of a seven-coordinated high spin quintet metastable state which relaxes to a six-coordinated high spin configuration before decaying to ground state. Kinetic analysis of the macrocyclic complex reveals an unprecedented long-lived decay lifetime of ~42.6 µs. Comparative studies with a non-macrocyclic counterpart illustrate a significantly shortened ~568-old decay lifetime of ~75 ns, and highlight the importance of the ligand arrangement in stabilizing the reactivity of the excited state. Lastly, OTA analysis shows the seven-coordinated high spin state to be formed within ~6.2 ps. Finally, these findings provide a complete understanding of the spin crossover reaction and relaxation pathways of the macrocyclic complex, and reveal the importance of a flexible coordination environment for their rational design.

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

Modeling approaches for addressing unrelaxable bound constraints with unconstrained optimization methods

We explore novel approaches for solving nonlinear optimization problems with unrelaxable bound constraints, which must be satisfied before the objective function can be evaluated. Our method reformulates the unrelaxable bound-constrained problem as an unconstrained optimization problem that is amenable to existing unconstrained optimization methods. The reformulation relies on a domain warping to form a merit function; the choice of the warping determines the level of exactness with which the unconstrained problem can be used to find solutions to the bound-constrained problem, as well as key properties of the unconstrained formulation such as smoothness. We develop theory when the domain warping is a multioutput sigmoidal warping, and we explore the practical elements of applying unconstrained optimization methods to the formulation. Here, we develop an algorithm that exploits the structure of the sigmoidal warping to guarantee that unconstrained optimization algorithms applied to the merit function will find a stationary point to the desired tolerance.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Cluster Variation Method Analysis of Correlations and Entropy in BCC Solid Solutions

Solid solutions occur when multiple chemical species share sites of a common crystal lattice. Although the single site occupation is random, chemical interaction preferences bias the occupation probabilities of neighboring sites, and this bias reduced the entropy of mixing below its ideal value. Sufficiently strong bias leads to symmetry-breaking phase transitions. Here, we apply the cluster variation method to explore solid solutions on body centered cubic lattices in the context of two specific compounds that exhibit opposite ordering trends. Employing density functional theory to model the energetics, we show that CuZn exhibits an order-disorder transition to the CsCl prototype structure, while AlLi instead takes the NaTl prototype structure, and we evaluate their temperature-dependent order parameters, correlations and entropies.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Irradiation damage reduces alloy corrosion rate via oxide space charge compensation effects

Radiation effects in materials often compound and accelerate other detrimental phenomena such as embrittlement, oxidation and creep. However, irradiation can also decrease the oxidation rate, for instance with ZrNb alloys nuclear fuel cladding. In this study, we rationalize this observation on Zr-0.5Nb alloy by introducing a mechanism based on oxide space charge modification, resulting from irradiation enhanced Nb clustering. Here, this mechanism is investigated using a multiscale approach: from the macroscale, to determine post-irradiation oxidation kinetics, to the atomic scale, using in-situ atom probe tomography sample oxidation, to observe elemental solute redistribution across the oxide/metal interface. The mechanism is further supported by high resolution transmission electron microscopy characterization and density functional theory calculations. A point defect model is proposed to account for oxide space charge effects and their changes under irradiation. This integrated, multiscale experimental and modeling approach challenges the current paradigm on irradiation effects and how they can potentially improve materials performance in extreme environments.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Learning macroscopic internal variables and history dependence from microscopic models

This paper concerns the study of history dependent phenomena in heterogeneous materials in a two-scale setting where the material is specified at a fine microscopic scale of heterogeneities that is much smaller than the coarse macroscopic scale of application. Here, we specifically study a polycrystalline medium where each grain is governed by crystal plasticity while the solid is subjected to macroscopic dynamic loads. The theory of homogenization allows us to solve the macroscale problem directly with a constitutive relation that is defined implicitly by the solution of the microscale problem. However, the homogenization leads to a highly complex history dependence at the macroscale, one that can be quite different from that at the microscale. In this paper, we examine the use of machine-learning, and especially deep neural networks, to harness data generated by repeatedly solving the finer scale model to: (i) gain insights into the history dependence and the macroscopic internal variables that govern the overall response; and (ii) to create a computationally efficient surrogate of its solution operator, that can directly be used at the coarser scale with no further modeling. We do so by introducing a recurrent neural operator (RNO), and show that: (i) the architecture and the learned internal variables can provide insight into the physics of the macroscopic problem; and (ii) that the RNO can provide multiscale, specifically FE 2 , accuracy at a cost comparable to a conventional empirical constitutive relation.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Exploring DFT+U parameter space with a Bayesian calibration assisted by Markov chain Monte Carlo sampling

Abstract The density-functional theory is widely used to predict the physical properties of materials. However, it usually fails for strongly correlated materials. A popular solution is to use the Hubbard correction to treat strongly correlated electronic states. Unfortunately, the values of the Hubbard U and J parameters are initially unknown, and they can vary from one material to another. In this semi-empirical study, we explore the U and J parameter space of a group of iron-based compounds to simultaneously improve the prediction of physical properties (volume, magnetic moment, and bandgap). We used a Bayesian calibration assisted by Markov chain Monte Carlo sampling for three different exchange-correlation functionals (LDA, PBE, and PBEsol). We found that LDA requires the largest U correction. PBE has the smallest standard deviation and its U and J parameters are the most transferable to other iron-based compounds. Lastly, PBE predicts lattice parameters reasonably well without the Hubbard correction.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Effects of momentum-dependent quasiparticle renormalization on the gap structure of iron-based superconductors

We discuss the influence of momentum-dependent correlations on the superconducting gap structure in iron-based superconductors. Within the weak coupling approach including self-energy effects at the one-loop spin-fluctuation level, we construct a dimensionless pairing strength functional which includes the effects of quasiparticle renormalization. The stationary solution of this equation determines the gap function at Tc. The resulting equations represent the simplest generalization of spin fluctuation pairing theory to include the effects of an anisotropic quasiparticle weight. We obtain good agreement with experimentally observed anisotropic gap structures in LiFeAs, indicating that the inclusion of quasiparticle renormalization effects in the existing weak-coupling theories can account for the observed anomalies in the gap structure of Fe-based superconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Effect of causality constraints on Bayesian analyses of heavy-ion collisions

There have long been questions about the limits to the validity of relativistic fluid dynamics and whether it is being used outside its regime of validity in modern simulations of relativistic heavy-ion collisions. An important new tool for answering this question is a causality analysis in the nonlinear regime—if the solutions of the evolution equations do not respect relativistic causality, then they are not a faithful representation of the underlying relativistic theory (in this case, quantum chromodynamics). Using this nonlinear criterion, it has recently been shown that hydrodynamics is indeed being used outside its regime of validity in simulations, at least sometimes. Here we explore the phenomenological implications, particularly the quantitative effects of demanding limits on acausality in modern Bayesian parameter estimation. We find that, while typically only a small fraction of the system's energy is initially in an acausal regime, placing strict limits on the allowed energy fraction significantly changes the preferred properties of the initial condition, which in turn alters the extracted medium properties such as bulk viscosity, where large values are no longer favored. Furthermore, these findings highlight the importance of developing better theoretical descriptions of the early-time, out-of-equilibrium dynamics of relativistic heavy-ion collisions.

Bayesian methods↗
DOE OSTI2022

Transient Relativistic Fluid Dynamics in a General Hydrodynamic Frame

In this work, we propose a new theory of second-order viscous relativistic hydrodynamics which does not impose any frame conditions on the choice of the hydrodynamic variables. It differs from Mueller-Israel-Stewart theory by including additional transient degrees of freedom, and its first-order truncation reduces to Bemfica-Disconzi-Noronha-Kovtun theory. Conditions for causality and stability are explicitly given in the conformal regime. As an illustrative example, we consider Bjorken flow solutions to our equations and identify variables which make a hydrodynamic attractor manifest.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Bolt: A Fast Solver for Kinetic Theories Using a High-Resolution Constrained Transport Scheme [Slides]

Our understanding of collisionless and semi-collisional plasmas in the nonlinear regime is limited by the expense of computing solutions numerically. Bolt is a fast, GPU-accelerated code for rapidly computing such solutions with accurate transport and an approximate collision operator. Such calculations are relevant to both problems in astrophysics, such as heat conduction and magnetic reconnection in accretion disks around black holes, and also to programmatic interests at LANL. The bolt code paper, demonstrating accuracy via a suite of test problems calculated on kodiak, is currently in preparation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗