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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 1,225 records · Page 68
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Crystal orientation dependent intersubband transition in semipolar AlGaN/GaN single quantum well for optoelectronic applications

The optical properties of intersubband transition in a semipolar AlGaN/GaN single quantum well (SQW) are theoretically studied, and the results are compared with polar c-plane and nonpolar m-plane structures. The intersubband transition frequency, dipole matrix elements, and absorption spectra are calculated for SQW on different semipolar planes. It is found that SQW on a certain group of semipolar planes (55° < θ < 90° tilted from c-plane) exhibits low transition frequency and long wavelength response with high absorption quantum efficiency, which is attributed to the weak polarization-related effects. Furthermore, these semipolar SQWs show tunable transition frequency and absorption wavelength with different quantum well thicknesses, and stable device performance can be achieved with changing barrier thickness and Al compositions. All the results indicate that the semipolar AlGaN/GaN quantum wells are promising candidate for the design and fabrication of high performance low frequency and long wavelength optoelectronic devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Block copolymer templated self-assembly of disk-shaped molecules

Stacking of disk-shaped organic molecules is a promising strategy to develop electronic and photovoltaic devices. Here, we investigate the capability of a soft block copolymer matrix that microphase separates into a cylindrical phase to direct the self-assembly of disk-shaped molecules by means of molecular simulations. We show that two disk molecules confined in the cylinder domain experience a depletion force, induced by the polymer chains, which results in the formation of stacks of disks. This entropic interaction and the soft confinement provided by the matrix are both responsible for the structures that can be self-assembled, which include slanted or columnar stacks. In addition, we evidence the transmission of stresses between the different minority domains of the microphase, which results in the establishment of a long-ranged interaction between disk molecules embedded in different domains; this interaction is of the order of the microphase periodicity and may be exploited to direct assembly of disks at larger scales.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Design and optimization of nanoparticle-pigmented solar selective absorber coatings for high-temperature concentrating solar thermal systems

In this paper, we present a systematic approach for the design and optimization of nanoparticle-pigmented solar selective absorbers for operation at 750 °C. Using the scattering and absorption cross-sections calculated by Lorenz-Mie scattering theory as input, we employ a four-flux radiative transfer method to investigate the solar selectivity mechanism and optimize the optical-to-thermal conversion efficiency (η therm ) as a function of the metallic nanoparticle material, the nanoparticle diameter, the volume fraction, and the coating thickness. Among the nanoparticle material candidates in this study, C54-TiSi 2 is the best option with an optimized η therm = 87.0% for a solar concentration ratio of C = 100 and η therm = 94.4% for C = 1000 at 750 °C. NiSi is also a promising candidate comparable to TiSi 2 in thermal efficiency, Experimentally, an un-optimized 200 nm-diameter TiSi 2 nanoparticle-silicone solar selective coating has already achieved η therm = 89.8% for C = 1000 at 750 °C. This performance is consistent with the theoretical model and close to the thermal efficiency of the commercial Pyromark 2500 coatings (90.1%). We also demonstrate that Ni/NiSi core-shell structures embedded in the SiO 1.5 matrix is thermally stable at 750 °C for 1000 h in air. Lastly, these results indicate that silicide cermet coatings are promising to achieve high optical performance and high temperature thermal stability simultaneously.

14 SOLAR ENERGY↗
DOE OSTI2018

Nonlinear ultrasonic response of voids and Cu precipitates in body-centered cubic Fe

Interpreting nonlinear ultrasonic signals detected in nondestructive evaluation of radiation damage needs the knowledge of the correlation between defects and nonlinearity. In this work, molecular dynamics simulations are performed to study the effect of distributed vacancies, voids, Cu atoms, and Cu precipitates on nonlinear ultrasonic response in body-centered cubic (bcc) Fe. The nonlinearity parameter calculated from the second harmonic amplitude in the perfect lattice is 2.73. Vacancies are found to increase the nonlinearity. Surprisingly, clusters of vacancies in the form of spherical voids show an opposite effect. This finding can be used to conveniently distinguish vacancies from voids in the material. Unlike vacancies, individual Cu atoms decrease the nonlinearity. Clustering of Cu atoms into Cu precipitates further decrease the nonlinearity. Interestingly, precipitates with a diameter of 2 nm and larger exhibit a similar effect despite their different structure and coherency with the Fe matrix.

Setyawan, Wahyu↗
DOE OSTI2024

Efficient real space formalism for hybrid density functionals

We present an efficient real space formalism for hybrid exchange-correlation functionals in generalized Kohn–Sham density functional theory (DFT). In particular, we develop an efficient representation for any function of the real space finite-difference Laplacian matrix by leveraging its Kronecker product structure, thereby enabling the time to solution of associated linear systems to be highly competitive with the fast Fourier transform scheme while not imposing any restrictions on the boundary conditions. We implement this formalism for both the unscreened and range-separated variants of hybrid functionals. We verify its accuracy and efficiency through comparisons with established planewave codes for isolated as well as bulk systems. In particular, we demonstrate up to an order-of-magnitude speedup in time to solution for the real space method. We also apply the framework to study the structure of liquid water using ab initio molecular dynamics, where we find good agreement with the literature. Overall, the current formalism provides an avenue for efficient real-space DFT calculations with hybrid density functionals.

Chemistry↗
DOE OSTI2018

Two types of cellulose synthesis complex knit the plant cell wall together

Plant secondary cell walls (SCWs) compose most of Earth’s renewable fibers and biomass (1), and they have irreplaceable roles in the plant lifestyle, ecosystem cycles, carbon sequestration, and human industry. Nonetheless, much remains unknown about how these strong, cellulose-rich polymer networks are synthesized and assembled. Watanabe et al. (2) generate key insights into the dynamic regulation of the cellulose synthase (CESA) enzyme family during the transition between the synthesis of the primary cell wall (PCW), which surrounds all expanding plant cells, and the SCW, which confers specialized functions to some cells. The PCW and SCW become unified despite being successively synthesized and having different matrix polymers and cellulose content. This structural coherency is related to the little-explored “transition period” of cell wall synthesis (3–6), the focus of Watanabe et al.’s research (2). Here, their results provide clues about how differences in SCW properties of diverse plants may arise and point to the isomer-specific regulation of intracellular membrane protein trafficking, leading to important future research directions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

In-medium similarity renormalization group for closed and open-shell nuclei

We present a pedagogical introduction to the in-medium similarity renormalization group (IMSRG) framework for ab initio calculations of nuclei. The IMSRG performs continuous unitary transformations of the nuclear many-body Hamiltonian in second-quantized form, which can be implemented with polynomial computational effort. Through suitably chosen generators, it is possible to extract eigenvalues of the Hamiltonian in a given nucleus, or drive the Hamiltonian matrix in configuration space to specific structures, e.g., band- or block-diagonal form. Exploiting this flexibility, we describe two complementary approaches for the description of closed- and open-shell nuclei: the first is the multireference IMSRG (MR-IMSRG), which is designed for the efficient calculation of nuclear ground-state properties. The second is the derivation of non-empirical valence-space interactions that can be used as input for nuclear shell model (i.e., configuration interaction (CI)) calculations. This IMSRG+shell model approach provides immediate access to excitation spectra, transitions, etc, but is limited in applicability by the factorial cost of the CI calculations. We review applications of the MR-IMSRG and IMSRG+shell model approaches to the calculation of ground-state properties for the oxygen, calcium, and nickel isotopic chains or the spectroscopy of nuclei in the lower sd shell, respectively, and present selected new results, e.g., for the ground- and excited state properties of neon isotopes.

Hergert, H.↗
DOE OSTI2024

Improved Three-Dimensional Reconstructions in Electron Ptychography through Defocus Series Measurements

A detailed analysis of ptychography for three-dimensional (3D) phase reconstructions of thick specimens is performed. Here, we introduce multi-focus ptychography, which incorporates a 4D-STEM defocus series to enhance the quality of 3D reconstructions along the beam direction through a higher overdetermination ratio. This method is compared with established multi-slice ptychography techniques, such as conventional ptychography, regularized ptychography, and multi-mode ptychography. Additionally, we contrast multi-focus ptychography with an alternative method that uses virtual optical sectioning through a reconstructed scattering matrix (S-matrix), which offers more precise 3D structure information compared to conventional ptychography. Our findings from multiple 3D reconstructions based on simulated and experimental data demonstrate that multi-focus ptychography surpasses other techniques, particularly in accurately reconstructing the surfaces and interface regions of thick specimens.

3D reconstruction↗
DOE OSTI2025

Toward shell model interactions with credible uncertainties

Background: The nuclear shell model is a powerful framework for predicting nuclear structure observables, but relies on interaction matrix elements fit to experimental data as its inputs. Extending the shell model's applicability, particularly toward dripline nuclei, requires efficient fitting methods and credible uncertainty quantification. Traditional approaches face computational challenges and may underestimate uncertainties. Purpose: We develop and test a framework combining eigenvector continuation and Markov chain Monte Carlo to efficiently fit shell model interaction matrix elements and quantify their uncertainties. Methods: Eigenvector continuation is used to emulate shell model calculations, reducing computational costs. The emulator enables Markov chain Monte Carlo sampling to optimize interaction matrix elements and rigorously assess parametric uncertainties. Here, the framework is benchmarked using the USDB interaction in the 𝑠⁢𝑑 shell. Results: The emulator reproduces the USDB interaction with negligible error, validating its use in shell model fitting applications. However, we find that to obtain credible predictive intervals, the model defect of the shell model itself, rather than experimental or emulator error, must be taken into account in order to obtain credible uncertainties. Conclusions: The proposed framework provides an efficient and rigorous approach for fitting shell model interactions and quantifying uncertainties. Further, the normality assumption used in the past appears sufficient to describe the distribution of interaction matrix elements. However, it is crucial to account for model correlations to avoid underestimating uncertainties.

Nuclear forces↗
DOE OSTI2026

Correlated purification for restoring 𝑁-representability in quantum simulation

Experimentally measured reduced density matrices (RDMs) often violate constraints that ensure they represent N-electron states—known as N-representability conditions—because of statistical and hardware noise. In this work, we present a correlated purification framework based on semidefinite programming to restore the accuracy of a noisy, unphysical two-electron RDM (2-RDM). The method performs a bi-objective optimization that minimizes both the many-electron energy and the nuclear norm of the correction to the measured 2-RDM. The nuclear norm, often employed in matrix completion, promotes low-rank corrections, while the energy term acts as a regularization term that can improve the purity of the ground state. While the method is particularly effective for ground states, it can also be applied to excited and nonstationary states by decreasing the weight of the energy relative to the error norm. In an application to fermionic shadow tomography of large hydrogen chains, correlated purification yields substantial reductions in both energy and 2-RDM error, achieving chemical accuracy across dissociation curves. This framework provides a robust strategy for tomography in many-body quantum simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Dimerization and spin decoupling in a two-leg Heisenberg ladder with frustrated trimer rungs

We study the antiferromagnetic spin-half Heisenberg ladder in the presence of an additional frustrating rung spin which is motivated and relevant also for the description of real two-dimensional materials such as the two-dimensional trimer magnet Ba 4 Ir 3 O 10 . We study the zero-temperature phase diagram, where we combine numerical and analytical methods into an overall consistent description. All numerical simulations are also accompanied by studies of the dynamical spin structure factor obtained via the density matrix renormalization group. Overall, we find in the regime of strong rung coupling a gapped dimerized phase related to competing symmetry sectors in Hilbert space that ultimately results in frustration-driven spin-Peierls transition. In the weak rung-coupling regime, the system is uniform, yet shows a gapped spinon continuum together with a sharp coherent low-energy branch which renders the system critical overall. In either case, the additional rung spin quickly get sidelined and nearly decouple in the regime when their bare coupling to the ladder is weakened

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Nuclear Excitation by a Zeptosecond Multi-MeV Laser Pulse

A zeptosecond multi-MeV laser pulse may either excite a ''plasma'' of strongly interacting nucleons or a collective mode. We derive the conditions on laser energy and photon number such that either of these scenarios is realized. We use the nuclear giant dipole resonance as a representative example, and a random-matrix description of the fine-structure states and perturbation theory as tools.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Tensor network simulations of quasi-GPDs in the massive Schwinger model

Generalized parton distribution functions (GPDs) are off-diagonal light-cone matrix elements that encode the internal structure of hadrons in terms of quark and gluon degrees of freedom. In this work, we present the first nonperturbative study of quasi-GPDs in the massive Schwinger model, quantum electrodynamics in 1+1 dimensions (QED 2 ), within the Hamiltonian formulation of lattice field theory. Quasidistributions are spatial correlation functions of boosted states, which approach the relevant light-cone distributions in the luminal limit. Using tensor networks, we prepare the first excited state in the strongly coupled regime and boost it to close to the light-cone on lattices of up to 400 lattice sites. We compute both quasiparton distribution functions and, for the first time, quasi-GPDs, and study their convergence for increasingly boosted states. In addition, we perform analytic calculations of GPDs in the two-particle Fock-space approximation and in the Reggeized limit, providing qualitative benchmarks for the tensor network results. Our analysis establishes computational benchmarks for accessing partonic observables in low-dimensional gauge theories, offering a starting point for future extensions to higher dimensions, non-Abelian theories, and quantum simulations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Chapter 9: Human Behavior Dynamics in Sustainability

Human behavior dynamics and actions play a direct and significant role in shaping pathways toward sustainability, resulting in many sustainability challenges. A social dilemma arose when a hypothetical Colorado rural town closed down most of its medicine take-back stations as a result of reduced tax revenue. The current discourse discusses a scenario in which an individual "plays" against everyone else concerning whether to drive to the take-back station to dispose of unused medication (i.e., cooperating) or to flush it or throw it in the landfill (i.e., defecting). Using the structure of the pay-off matrix, this study analyzed unwanted medication disposal from a social dilemma perspective to provide insight into an individual's motivations to cooperate or defect and techniques for encouraging cooperation. The pay-off matrix encompasses four scenarios, namely, win-win when everyone cooperates, you're the sucker when only the individual cooperates, free rider when only the individual defects, and the tragedy of the commons when everyone defects. Reasons for an individual to cooperate include sharing the high moral value with everyone else, valuing social conformity, and taking great pride in doing the right thing, even when cooperating is costly. On the other hand, the individual who defects believes that cooperating will likely make little difference. The individual is selfish or insufficiently motivated by altruism and feels that the bad action will not get caught. When everyone defects, it likely results from participants not wanting to be a "sucker" and a lack of accountability (e.g., no punishment) associated with bad behavior. One solution to the free-rider problem is to appeal to the free rider's altruism. It is important to convince the individual that doing things for the benefit of others can also benefit themselves. Furthermore, a way to fix the social dilemma is to make the defectors pay for their actions that cause the negative externality (i.e., town water contaminated with pharmaceutical chemicals from unwanted medications). The higher the financial incentive for cooperative behavior, the lower the defecting propensity. By including punishment (e.g., discipline and penalty), people tend to defect less often, and highly cooperative outcomes emerge.

ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2014

Death and Transfiguration in Static Staphylococcus epidermidis Cultures

The overwhelming majority of bacteria live in slime embedded microbial communities termed biofilms, which are typically adherent to a surface. However, when several Staphylococcus epidermidis strains were cultivated in static liquid cultures, macroscopic aggregates were seen floating within the broth and also sedimented at the test tube bottom. Light- and electron microscopy revealed that early-stage aggregates consisted of bacteria and extracellular matrix, organized in sheet-like structures. Perpendicular under the sheets hung a network of periodically arranged, bacteria-associated strands. During the extended cultivation, the strands of a subpopulation of aggregates developed into cross-connected wall-like structures, in which aligned bacteria formed the walls. The resulting architecture had a compartmentalized appearance. In late-stage cultures, the wall-associated bacteria disintegrated so that, henceforth, the walls were made of the coalescing remnants of lysed bacteria, while the compartment-like organization remained intact. At the same time, the majority of strand containing aggregates with associated culturable bacteria continued to exist. These observations indicate that some strains of Staphylococcus epidermidis are able to build highly sophisticated structures, in which a subpopulation undergoes cell lysis, presumably to provide continued access to nutrients in a nutrient-limited environment, whilst maintaining structural integrity.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Status of Intersection Theory and Feynman Integrals

Here, we give a pedagogical review of the recently-introduced notion of a "scalar product" between Feynman integrals and how it helps us understand the analytic structure of the perturbative S-matrix.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Pore Formation in the Laminar Structure of Wear-Resistant Modified Powder Coatings

The open porosity of wear-resistant modified coatings is investigated, and their macrostructure is analyzed. A statistical method is proposed for describing the formation of porosity in the laminar structure of a powder coating. The matrix of transition probabilities is determined for a uniform Markov chain. The porosity of a coating on a smooth substrate is calculated.

36 MATERIALS SCIENCE↗