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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Shocks and information exchange in de Sitter space

We discuss some implications of recent progress in understanding the black hole information paradox for complementarity in de Sitter space. Extending recent work by two of the authors, we describe a bulk procedure that allows information expelled through the cosmological horizon to be received by an antipodal observer. Generically, this information transfer takes a scrambling time t=H- 1 (S ds ). We emphasize that this procedure relies crucially on selection of the Bunch-Davies vacuum state, interpreted as the thermofield double state that maximally entangles two antipodal static patches. The procedure also requires the presence of an (entangled) energy reservoir, created by the collection of Hawking modes from the cosmological horizon. We show how this procedure avoids a cloning paradox and comment on its implications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Exploring color-octet scalar parameter space in minimal R-symmetric models

In this work we study the collider phenomenology of color-octet scalars (sgluons) in minimal supersymmetric models endowed with a global continuous R symmetry. We systematically catalog the significant decay channels of scalar and pseudoscalar sgluons and identify novel features that are natural in these models. These include decays in nonstandard diboson channels, such as to a gluon and a photon; three-body decays with considerable branching fractions; and long-lived particles with displaced vertex signatures. We also discuss the single and pair production of these particles and show that they can evade existing constraints from the Large Hadron Collider, to varying extents, in large regions of reasonable parameter space. We find, for instance, that a 725 GeV scalar and a 350 GeV or lighter pseudoscalar can still be accommodated in realistic scenarios.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Moduli space reconstruction and Weak Gravity

Abstract We present a method to construct the extended Kähler cone of any Calabi-Yau threefold by using Gopakumar-Vafa invariants to identify all geometric phases that are related by flops or Weyl reflections. In this way we obtain the Kähler moduli spaces of all favorable Calabi-Yau threefold hypersurfaces withh 1,1 ≤ 4, including toric and non-toric phases. In this setting we perform an explicit test of the Weak Gravity Conjecture by using the Gopakumar-Vafa invariants to count BPS states. All of our examples satisfy the tower/sublattice WGC, and in fact they even satisfy the stronger lattice WGC.

Physics↗
DOE OSTI2020

An adaptive space-time phase field formulation for dynamic fracture of brittle shells based on LR NURBS

Here, we present an adaptive space-time phase field formulation for dynamic fracture of brittle shells. Their deformation is characterized by the Kirchhoff–Love thin shell theory using a curvilinear surface description. All kinematical objects are defined on the shell’s mid-plane. The evolution equation for the phase field is determined by the minimization of an energy functional based on Griffith’s theory of brittle fracture. Membrane and bending contributions to the fracture process are modeled separately and a thickness integration is established for the latter. The coupled system consists of two nonlinear fourth-order PDEs and all quantities are defined on an evolving two-dimensional manifold. Since the weak form requires C 1 -continuity, isogeometric shape functions are used. The mesh is adaptively refined based on the phase field using Locally Refinable (LR) NURBS. Time is discretized based on a generalized-α method using adaptive time-stepping, and the discretized coupled system is solved with a monolithic Newton–Raphson scheme. Finally, the interaction between surface deformation and crack evolution is demonstrated by several numerical examples showing dynamic crack propagation and branching.

42 ENGINEERING↗
DOE OSTI2025

Enhancing Interpretability in Generative Modeling: Statistically Disentangled Latent Spaces Guided by Generative Factors in Scientific Datasets

This study addresses the challenge of statistically extracting generative factors from complex, high-dimensional datasets in unsupervised or semi-supervised settings. We investigate encoder-decoder-based generative models for nonlinear dimensionality reduction, focusing on disentangling low-dimensional latent variables corresponding to independent physical factors. Introducing Aux-VAE, a novel architecture within the classical Variational Autoencoder framework, we achieve disentanglement with minimal modifications to the standard VAE loss function by leveraging prior statistical knowledge through auxiliary variables. These variables guide the shaping of the latent space by aligning latent factors with learned auxiliary variables. We validate the efficacy of Aux-VAE through comparative assessments on multiple datasets, including astronomical simulations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Materials for Small Nuclear Reactors and Micro Reactors, Including Space Reactors

Small nuclear reactors, including small modular reactors (SMRs) or reactors for space applications, rely on different materials than those typically applied in large-scale nuclear power plants. Examples include molten salts as cooling medium or fuel carrier, metal hydrides as high-temperature moderators, and fuels allowing for higher burnup. All of these also require novel structural materials, for which material interactions have to be understood. Fissionable and fissile materials, such as uranium or plutonium, are rarely considered in materials design other than for nuclear fuels. Similarly, the aspects of radiation damage, occurring during irradiation when a reactor operates, are unique to nuclear materials research. The handling of these materials puts further limitations on the materials science conducted for nuclear materials. All of these issues move research for these materials off the “main stream” of materials science, and cause it to be more easily conducted at national laboratories. However, nuclear reactors offer unique opportunities for carbon-neutral energy generation and have great potential to address if not solve problems arising from global warming. This special topic, sponsored by the TMS Nuclear Materials Committee, focuses on materials research for small nuclear reactors, both experimental and simulation/modeling.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Cosmology with the Laser Interferometer Space Antenna

The Laser Interferometer Space Antenna (LISA) has two scientific objectives of cosmological focus: to probe the expansion rate of the universe, and to understand stochastic gravitational-wave backgrounds and their implications for early universe and particle physics, from the MeV to the Planck scale. However, the range of potential cosmological applications of gravitational-wave observations extends well beyond these two objectives. This publication presents a summary of the state of the art in LISA cosmology, theory and methods, and identifies new opportunities to use gravitational-wave observations by LISA to probe the universe.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Angular momentum eigenstates of the isotropic 3-D harmonic oscillator: Phase-space distributions and coalescence probabilities

The isotropic 3-dimensional harmonic oscillator potential can serve as an approximate description of many systems in atomic, solid state, nuclear, and particle physics. In particular, the question of 2 particles binding (or coalescing) into angular momentum eigenstates in such a potential has interesting applications. Here we compute the probabilities for coalescence of two distinguishable, non-relativistic particles into such a bound state, where the initial particles are represented by generic wave packets of given average positions and momenta. We use a phase-space formulation and hence need the Wigner distribution functions of angular momentum eigenstates in isotropic 3-dimensional harmonic oscillators. These distribution functions have been discussed in the literature before but we utilize an alternative approach to obtain these functions. Along the way, we derive a general formula that expands angular momentum eigenstates in terms of products of 1-dimensional harmonic oscillator eigenstates.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Elimination of NO Pollutant in Semi-enclosed Spaces over Sodium-promoted Cobalt Oxyhydroxide (CoOOH) by Oxidation and Adsorption Mechanism

Low concentrations of NOx accumulated in air in semi-enclosed spaces is a severe health hazard, but its efficient removal at low cost is a grand challenge. A simple method in preparing CoOOH for low-concentration NO removal at room temperature is described here. The samples are synthesized by oxidizing Co(OH)2 to CoOOH with different oxidants (Na2S2O8, O2 and H2O2). Among them, CoOOH prepared by Na2S2O8 (Co-NS) shows remarkable performance for NO abatement, while the samples synthesized by and H2O2 (Co-HO) and O2 (Co-OG) have no apparent NO removal capacity. It is found that the Co-NS material contains a higher concentration of residual Na, which contributes to the decreased crystallinity and increased concentrations of surface active species (Co2+, active oxygen) for NO storage. Following NO storage, the material can be readily regenerated by water washing. The authors from East China University of Science and Technology acknowledge support from National Basic Research Program of China (2013CB933200), National Natural Science Foundation of China (21577035, 21577034), Commission of Science and Technology of Shanghai Municipality (15DZ1205305) and 111 Project (B08021). Aiyong Wang acknowledges the China Scholarship Council for the Joint-Training Scholarship Program with the Pacific Northwest National Laboratory (PNNL). PNNL is operated by Battelle for the US DOE under contract DE-AC05-76RL01830. FG is supported by the U.S. DOE/Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Office.

NOx abatement, NOx adsorber, ambient temperature, ↗
DOE OSTI2026

Adsorption-based direct air capture using hierarchical porous composites prepared via confined-space crystallization

Capturing CO₂ at trace concentration remains a critical challenge in sustainable carbon management via adsorption, as conventional adsorbents suffer from low CO₂ selectivity, poor moisture tolerance, and energy-intensive regeneration requirements. Here, we report a hierarchical Ba²⁺-exchanged silicoaluminophosphate (Ba²⁺-CSAPO-34) composite synthesized via confined-space crystallization within an activated carbon matrix. Comprehensive characterization revealed a confined nucleation mechanism and the successful incorporation of Ba²⁺ active sites within the SAPO-34 framework, achieved via a two-step liquid ion-exchange protocol. The core-shell architecture combines the selective CO₂ binding of Ba²⁺-functionalized SAPO-34 with the hydrophobic protection of the carbon shell. Fixed-bed adsorption tests demonstrated strong CO₂ binding (at 500-2500 ppm), no roll-up, and effective suppression of water affinity, while maintaining high selectivity even at 90% relative humidity. A phenomenological adsorption model, validated against dynamic breakthrough data, accurately predicted dynamic adsorption behavior under real-world operating conditions, enabling rational process design for direct air capture (DAC) and closed-loop life support systems. Furthermore, these results establish Ba²⁺-CSAPO-34 as a scalable, moisture-resistant adsorbent that addresses key limitations in trace CO₂ capture, advancing practical implementation of carbon removal technologies.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

D2NO: Efficient handling of heterogeneous input function spaces with distributed deep neural operators

Neural operators have been applied in various scientific fields, such as solving parametric partial differential equations, dynamical systems with control, and inverse problems. However, challenges arise when dealing with input functions that exhibit heterogeneous properties, requiring multiple sensors to handle functions with minimal regularity. To address this issue, discretization-invariant neural operators have been used, allowing the sampling of diverse input functions with different sensor locations. However, existing frameworks still require an equal number of sensors for all functions. We propose a novel distributed approach to further relax the discretization requirements and solve the heterogeneous dataset challenges. Our method involves partitioning the input function space and processing individual input functions using independent and separate neural networks. A centralized neural network is used to handle shared information across all output functions. This distributed methodology reduces the number of gradient descent back-propagation steps, improving efficiency while maintaining accuracy. Here, we demonstrate that the corresponding neural network is a universal approximator of continuous nonlinear operators and present three numerical examples to validate its performance.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Interpretable and flexible non-intrusive reduced-order models using reproducing kernel Hilbert spaces

This paper develops an interpretable, non-intrusive reduced-order modeling technique using regularized kernel interpolation. Existing non-intrusive approaches approximate the dynamics of a reduced-order model (ROM) by solving a data-driven least-squares regression problem for low-dimensional matrix operators. Our approach instead leverages regularized kernel interpolation, which yields an optimal approximation of the ROM dynamics from a user-defined reproducing kernel Hilbert space. We show that our kernel-based approach can produce interpretable ROMs whose structure mirrors full-order model structure by embedding judiciously chosen feature maps into the kernel. The approach is flexible and allows a combination of informed structure through feature maps and closure terms via more general nonlinear terms in the kernel. We also derive a computable a posteriori error bound that combines standard error estimates for intrusive projection-based ROMs and kernel interpolants. In conclusion, the approach is demonstrated in several numerical experiments that include comparisons to operator inference using both proper orthogonal decomposition and quadratic manifold dimension reduction.

Data-driven model reduction↗
DOE OSTI2022

Real-space Green’s function approach to photoelectron diffraction

We discuss the real-space Green’s function (RSGF) approach for core-level photoelectron diffraction (PD) and its comparison to x-ray absorption spectra (XAS). We focus especially on the separable Green’s function formalism for efficient calculations of high-order multiple scattering. Computational details such as scattering potentials, self-energy effects, Debye–Waller factors, and inelastic losses are discussed. Finally, we consider prospects for improving ab initio PD calculations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Efficient and robust stability analysis in the internal energy, volume, and moles (UVN) space

Hydrodynamic simulation of fluids in vessels is often based on the internal energy (U), volume (V), and the number of moles of all components ( re N = N 1 , N 2 , ..., N n ) as the working variables to determine the thermodynamic state by finding the global maximum of entropy. The procedure of finding the equilibrium state may be divided into two steps: stability analysis and phase-split computations. Stability analysis is performed first, and the phase-split computation proceeds if the system is unstable. Most of the past work on UVN space has been based on phase-split computations, while the stability analysis is barely investigated. Furthermore, previous studies for the stability analysis use only Newton's method to solve the non-linear algebraic equations. We present an efficient and robust approach for stability analysis where UVN is specified. The successive substitution iteration (SSI) is used to provide good initial guesses for Newton's method. The proposed approach results in a reduced number of unknowns and does not require a large number of iterations to achieve convergence in Newton's method. Overall, our proposed formulation is compatible with different equations of state and is applicable to both pure component and multi-components. The robustness and efficiency of the algorithm for stability analysis are demonstrated in various examples.

02 PETROLEUM↗
DOE OSTI2024

Energetics of water expulsion from intervening space between two particles during aggregation

Solvent expulsion away from an intervening region between two approaching particles plays important roles in particle aggregation yet remains poorly understood. Here, in this work, we use metadynamics molecular simulations to study the free energy landscape of removing water molecules from gibbsite and pyrophyllite slit pores representing the confined spaces between two approaching particles. For gibbsite, removing water from the intervening region is both entropically and enthalpically unfavorable. The closer the particles approach each other, the harder it is to expel water molecules. For pyrophyllite, water expulsion is spontaneous, which is different from the gibbsite system. A smaller pore makes the water removal more favorable. When water is being drained from the intervening region, single chains of water molecules are observed in gibbsite pore, while in pyrophyllite pore water cluster is usually observed. Water-gibbsite hydrogen bonds help stabilize water chains, while water forms clusters in pyrophyllite pore to maximize the number of hydrogen bonds among themselves. This work provides the first assessment into the energetics and structure of water being drained from the intervening region between two approaching particles during oriented attachment and aggregation.

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

Triple-junction solar cells with 39.5% terrestrial and 34.2% space efficiency enabled by thick quantum well superlattices

Multijunction solar cell design is guided by both the theoretical optimal bandgap combination as well as the realistic limitations to materials with these bandgaps. For instance, triple-junction III-V multijunction solar cells commonly use GaAs as a middle cell because of its near-perfect material quality, despite its bandgap being higher than optimal for the global spectrum. Here, we modify the middle cell bandgap using thick GaInAs/GaAsP strain-balanced quantum well (QW) solar cells with excellent voltage and absorption. Additionally, these high-performance QWs are incorporated into a triple-junction inverted metamorphic multijunction device consisting of a GaInP top cell, GaInAs/GaAsP QW middle cell, and lattice-mismatched GaInAs bottom cell, each of which has been highly optimized. We demonstrate triple-junction efficiencies of 39.5% and 34.2% under the AM1.5 global and AM0 space spectra, respectively, and the global efficiency is higher than previous record six-junction devices.

14 SOLAR ENERGY↗
DOE OSTI2021

Significant phase-space-driven thermal transport suppression in BC8 silicon

The BC8 silicon allotrope has a lattice thermal conductivity 1–2 orders of magnitude lower than that of diamond-cubic silicon. In the current work, the phonon density of states, phonon dispersion, and lattice thermal conductivity are investigated by inelastic neutron scattering measurements and first-principles calculations. Flat phonon bands are found to play a critical role in the reduction of lattice thermal conductivity in BC8–Si. Such bands in the low-energy range enhance the phonon scattering between acoustic and low-energy optical phonons, while bands in the intermediate-energy range act as a scattering bridge between the high- and low-energy optical phonons. Further, they significantly enlarge the phonon-phonon scattering phase space and reduces the lattice thermal conductivity in this novel silicon allotrope. This work provides insights into the significant reduction of the lattice thermal conductivity in BC8–Si, thus expanding the understanding of novel silicon allotropes and their development for electronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Performance evaluation of pulse shape discrimination capable organic scintillators for space applications

Scintillators with pulse-shape discrimination (PSD) capability are of great interest to many fields in the scientific community. The ability to discern a gamma ray from a neutron using PSD varies between different types of scintillator materials and dopants. Here a new generation of organic scintillator materials with PSD capability were studied to determine their radiation hardness to neutron and gamma-ray radiation. The PSD capability, average pulse shapes, and light output of four types of organic scintillator were characterized before and after neutron and gamma-ray irradiation. The main goal of this investigation is to study the effects of long-term irradiation that may be experienced in space applications on the light output and particle discriminating capabilities of each material. EJ-270, EJ-276, organic glass, and Stilbene were tested. Damage due to neutron irradiation (displacement damage) was not observed in any of the scintillators up to 2.56 x 10 11 n/cm 2 , except for Stilbene which showed a small (12%) decrease in light output. All scintillators presented some light output reduction after gamma-ray irradiation (total ionizing dose), with reductions of 17% (EJ-276 and OGS), 32% (EJ-270), and 42% (Stilbene) observed immediately after 100 kRad.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗