Search NASA⌕ Search

SEARCH · Search NASA

Results for “theoretical developments”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,405 records · Page 78
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

New Description of Evolution of Magnetic Phases in Artificial Honeycomb Lattice

Artificial magnetic honeycomb lattice provides a two-dimensional archetypal system to explore novel phenomena of geometrically frustrated magnets. According to theoretical reports, an artificial magnetic honeycomb lattice is expected to exhibit several phase transitions to unique magnetic states as a function of reducing temperature. Experimental investigations of permalloy artificial honeycomb lattice of connected ultra-small elements, ≃ 12 nm, reveal a more complicated behavior. First, upon cooling the sample to intermediate temperature, T≃ 175 K, the system manifests a non-unique state where the long range order co-exists with short-range magnetic charge order and weak spin ice state. Second, at much lower temperature, T≃ 6 K, the long-range spin solid state exhibits a re-entrant behavior. Both observations are in direct contrast to the present understanding of this system. New theoretical approaches are needed to develop a comprehensive formulation of this two dimensional magnet.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Acid–base concentration swing for direct air capture of carbon dioxide

This work demonstrates the first experimental evidence of the acid–base concentration swing (ABCS) for direct air capture of CO 2 . This process is based on the effect that concentrating particular acid–base chemical reactants will strongly acidify solution, through Le Chatelier's principle, and result in outgassing absorbed CO 2 . After collecting the outgassed CO 2 , diluting the solution will result in a reversal of the acid–base reaction, basifying the solution and allowing for atmospheric CO 2 absorption. The experimental study examines a system that includes sodium cation as the alkalinity carrier, boric acid, and a polyol complexing agent that reversibly reacts with boric acid to strongly acidify solution upon concentration. Though the tested experimental system faces absorption rate and water capacity limitations, the ABCS process described here provides a basis for further process optimization. A generalized theoretical ABCS reaction framework is developed and different reaction orders and conditions are studied mathematically. Higher order reactions yield favorable cycle output results, reaching volumetric cycle capacity above 50 mM for third-order and 80 mM for fourth-order reactions. Optimal equilibrium constants are determined in order to guide alternative chemical searches and synthetic chemistry design targets. There is a substantial energetic benefit for reaction orders above the first, with second- and third-order ABCS cycles exhibiting a thermodynamic minimum work for the concentrating and outgassing steps around 150 kJ per mole of CO 2 . A significant advantage of the ABCS is that it can be driven through well-developed and widely-deployed desalination technologies, such as reverse osmosis, with opportunities for energy recovery when recombining the concentrated and diluted streams, and extraction can occur directly from the liquid phase upon vacuum application.

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

Understanding the effects of symmetric salt on the structure of a planar dipolar polymer brush

The effects of added salt on a planar dipolar polymer brush immersed in a polar solvent are studied using a field theoretic approach. The field theory developed in this work provides a unified framework for capturing effects of the inhomogeneous dielectric function, translational entropy of ions, crowding due to finite sized ions, ionic size asymmetry, and ion solvation. In this paper, we use the theory to study the effects of ion sizes, their concentration, and ion-solvation on the polymer segment density profiles of a dipolar brush immersed in a solution containing symmetric salt ions. The interplay of crowding effects, translational entropy, and ion solvation is shown to exhibit either an increase or decrease in the brush height. Translational entropy and crowding effects due to finite sizes of the ions tend to cause expansion of the brush as well as uniform distribution of the ions. By contrast, ion-solvation effects, which tend to be stronger for smaller ions, are shown to cause shrinkage of the brush and inhomogeneous distribution of the ions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

An in situ shearing x-ray measurement system for exploring structures and dynamics at the solid–liquid interface

Revealing interfacial structure and dynamics has been one of the essential thematic topics in material science and condensed matter physics. Synchrotron-based x-ray scattering techniques can deliver unique and insightful probing of interfacial structures and dynamics, in particular, in reflection geometries with higher surface and interfacial sensitivity than transmission geometries. We demonstrate the design and implementation of an in situ shearing x-ray measurement system, equipped with both inline parallel-plate and cone-and-plate shearing setups and operated at the advanced photon source at Argonne National Laboratory, to investigate the structures and dynamics of end-tethered polymers at the solid-liquid interface. With a precise lifting motor, a micrometer-scale gap can be produced by aligning two surfaces of a rotating upper shaft and a lower sample substrate. A torsional shear flow forms in the gap and applies tangential shear forces on the sample surface. The technical combination with nanoscale rheology and the utilization of in situ x-ray scattering allow us to gain fundamental insights into the complex dynamics in soft interfaces under shearing. In this work, we demonstrate the technical scope and experimental capability of the in situ shearing x-ray system through the measurements of charged polymers at both flat and curved interfaces upon shearing. Furthermore, through the in situ shearing x-ray scattering experiments integrated with theoretical simulations, we aim to develop a detailed understanding of the short-range molecular structure and mesoscale ionic aggregate morphology, as well as ion transport and dynamics in soft interfaces, thereby providing fundamental insight into a long-standing challenge in ionic polymer brushes with a significant technological impact.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Spatially Dependent Multiple Testing Under Model Misspecification, With Application to Detection of Anthropogenic Influence on Extreme Climate Events

The Weather Risk Attribution Forecast (WRAF) is a forecasting tool that uses output from global climate models to make simultaneous attribution statements about whether and how greenhouse gas emissions have contributed to extreme weather across the globe. However, in conducting a large number of simultaneous hypothesis tests, the WRAF is prone to identifying false “discoveries.” A common technique for addressing this multiple testing problem is to adjust the procedure in a way that controls the proportion of true null hypotheses that are incorrectly rejected, or the false discovery rate (FDR). Unfortunately, generic FDR procedures suffer from low power when the hypotheses are dependent, and techniques designed to account for dependence are sensitive to misspecification of the underlying statistical model. In this paper, we develop a Bayesian decision-theoretical approach for dependent multiple testing and a nonparametric hierarchical statistical model that flexibly controls false discovery and is robust to model misspecification. We illustrate the robustness of our procedure to model error with a simulation study, using a framework that accounts for generic spatial dependence and allows the practitioner to flexibly specify the decision criteria. Finally, we apply our procedure to several seasonal forecasts and discuss implementation for the WRAF workflow. Lastly, supplementary materials for this article, including a standardized description of the materials available for reproducing the work, are available as an online supplement.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Synthetic light-cone catalogues of modern redshift and weak lensing surveys with abacussummit

ABSTRACT The joint analysis of different cosmological probes, such as galaxy clustering and weak lensing, can potentially yield invaluable insights into the nature of the primordial Universe, dark energy, and dark matter. However, the development of high-fidelity theoretical models is a necessary stepping stone. Here, we present public high-resolution weak lensing maps on the light-cone, generated using the N-body simulation suite abacussummit, and accompanying weak lensing mock catalogues, tuned to the Early Data Release small-scale clustering measurements of the Dark Energy Spectroscopic Instrument. Available in this release are maps of the cosmic shear, deflection angle, and convergence fields at source redshifts ranging from z = 0.15 to 2.45 as well as cosmic microwave background convergence maps for each of the 25 base-resolution simulations ($L_{\rm box} = 2000\, h^{-1}\, {\rm Mpc}$ and Npart = 69123) as well as for the two huge simulations ($L_{\rm box} = 7500\, h^{-1}\, {\rm Mpc}$ and Npart = 86403) at the fiducial abacussummit cosmology. The pixel resolution of each map is 0.21 arcmin, corresponding to a healpix Nside of 16 384. The sky coverage of the base simulations is an octant until z ≈ 0.8 (decreasing to about 1800 deg2 at z ≈ 2.4), whereas the huge simulations offer full-sky coverage until z ≈ 2.2. Mock lensing source catalogues are sampled matching the ensemble properties of the Kilo-Degree Survey, Dark Energy Survey, and Hyper Suprime-Cam data sets. The mock catalogues are validated against theoretical predictions for various clustering and lensing statistics, such as correlation multipoles, galaxy–shear, and shear–shear, showing excellent agreement. All products can be downloaded via a Globus endpoint (see Data Availability section).

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Machine learning approach for vibronically renormalized electronic band structures

Here, we present a machine learning (ML) method for efficient computation of vibrational thermal expectation values of physical properties from first principles. Our approach is based on the nonperturbative frozen phonon formulation in which stochastic Monte Carlo algorithm is employed to sample configurations of nuclei in a supercell at finite temperatures based on a first-principles phonon model. A deep-learning neural network is trained to accurately predict physical properties associated with sampled phonon configurations, thus bypassing the time-consuming ab initio calculations. To incorporate the point-group symmetry of the electronic system into the ML model, group-theoretical methods are used to develop a symmetry-invariant descriptor for phonon configurations in the supercell. We apply our ML approach to compute the temperature dependent electronic energy gap of silicon based on density functional theory (DFT). We show that, with less than a hundred DFT calculations for training the neural network model, an order of magnitude larger number of sampling can be achieved for the computation of the vibrational thermal expectation values. Our work highlights the promising potential of ML techniques for finite temperature first-principles electronic structure methods.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Empirical Evaluation of GPS Clock Accuracy for Isochronous Droop-based Inverters

Grid-forming inverters rely upon an internal reference to regulate the grid 's voltage and frequency. Without a reliable reference, issues such as loss of synchronism, frequency instability, and unequal power sharing can occur. One proposed internal phase reference for grid-forming inverters is generated by the controller's clock, but this is affected by nonidealities in the crystal oscillator leading to time drift in the phase reference. To improve the controller's clock accuracy, the Global Positioning System (GPS) can be used to calibrate the internal clock. Previously, GPS-based clock calibration was explored theoretically and various methods were developed for mitigating frequency/phase drift at the power system level. This paper experimentally validates the direct performance of GPS time-calibration at the controller level and justifies its use in maintaining an accurate phase reference for droop-based grid-forming inverters.

clock drift↗
DOE OSTI2022

Movement with meaning: integrating information into meta-ecology

Fluxes of matter, energy and information over space and time contribute to ecosystems' functioning and stability. The meta-ecosystem framework addresses the dynamics of ecosystems linked by these fluxes but, to date, has focused solely on energy and matter. Here, we synthesize existing knowledge of information's effects on local and connected ecosystems and demonstrate how new hypotheses emerge from the integration of ecological information into meta-ecosystem theory. First, we begin by defining information and reviewing how it flows among ecosystems to affect connectivity, local ecosystem function and meta-ecosystem dynamics. We focus on the role of semiotic information: that which can reduce an individual's – or a group's – uncertainty about the state of the world. Semiotic information elicits behavioral, developmental and life history responses from organisms, potentially leading to fitness consequences. Organisms' responses to information can ripple through trophic interactions to influence ecosystem processes, their local and regional dynamics, and the spatiotemporal flows of energy and matter, therefore information should affect meta-ecosystem dynamics such as stability and productivity. While specific subdisciplines of ecology currently consider different types of information (e.g. social and cultural information, natural and artificial light or sound, body condition, genotype and phenotype), many ecological models currently account for neither the spatio–temporal distribution of information nor its perception by organisms. We identify the empirical, theoretical and philosophical challenges in developing a robust information meta-ecology and offer ways to overcome them. Finally, we present new hypotheses for how accounting for realistic information perception and responses by organisms could impact processes such as home range formation and spatial insurance, and thus our understanding of ecological dynamics across spatial and temporal scales. Accounting for information will be essential to understanding how dynamics such as fitness, organismal movement and trophic interactions influence meta-ecosystem functioning, and predicting how ecosystem processes are affected by anthropogenic pressures.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Towards a unified model of neutrino-nucleus interactions

The achievement of the goals of the ongoing and future accelerator-based neutrino experiments – notably the determination of CP violating phase in the lepton sector – will require the development of advanced models of neutrino-nucleus interactions. In this review, we summarise the present status of experimental studies of neutrino-nucleus scattering, and discuss the developments and perspectives of the theoretical approach based on factorisation of the nuclear cross section, which has recently emerged as a promising framework for the description of the variety of processes contributing to the detected signals.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Toward an integrated platform for characterizing laser-driven, isochorically heated plasmas with 1 µm spatial resolution

Warm dense matter is a region of phase space that is of high interest to multiple scientific communities ranging from astrophysics to inertial confinement fusion. Further understanding of the conditions and properties of this complex state of matter necessitates experimental benchmarking of the current theoretical models. We discuss the development of an x-ray radiography platform designed to measure warm dense matter transport properties at large laser facilities such as the OMEGA Laser Facility. Our platform, Fresnel Diffractive Radiography, allows for high spatial resolution imaging of isochorically heated targets, resulting in notable diffractive effects at sharp density gradients that are influenced by transport properties such as thermal conductivity. We discuss initial results, highlighting the capabilities of the platform in measuring diffractive features with micron-level spatial resolution.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Stable White Organic Light-emitting Diodes Enabled by New Materials with Reduced Excited State Lifetime (Final Report)

The Georgia Institute of Technology assembled a multidisciplinary team with complementary expertise in the areas of multi-level molecular simulations (Brédas), chemical synthesis and material characterization (Marder), and device physics and engineering (Kippelen). The team engaged in a two-year integrated theoretical and experimental program to develop blue-emissive layers that can yield simultaneously near 100% internal quantum efficiency (IQE) and short excited-state lifetimes to overcome the existing efficiency vs. stability tradeoff displayed by blue-emitting OLEDs and by WOLEDs, and to demonstrate stable WOLEDs that fulfill or exceed the 2020 target metrics (RDP 2016 section C.1.2) ahead of schedule. In this program, we investigated two general approaches involving the development of wide-bandgap ambipolar hosts with a low ΔEST. Ambipolar host achieved by intermolecular through-space D:A interactions and by intramolecular through-bond interactions between covalently linked D and A segments. Novel hosts were incorporated in to blue-emissive layers (EML) by combining them with suitable fluorescent guest emitters having high quantum yields of emission (Φem) to demonstrate blue-emitting OLEDs with high EQE and low roll-off. This final report describes the most important results achieved during this program

36 MATERIALS SCIENCE↗
DOE OSTI2022

Biomolecular assembly processes in the design of novel functional materials

Nature admits innumerable examples where efficient, remarkably parallelized, and precise organization of modular building blocks (e.g., molecules, particles) leads to diverse, complex, and functional structures. Unraveling such processes in order to mimic Nature’s design strategies remains the Holy Grail in establishing a multiscale paradigm for programmable materials production. Success in this endeavor would revolutionize the efficiency and precision with which complex materials are designed and synthesized, and would spawn novel, functional structures tailored precisely for applications. Among promising approaches to this bottom-up strategy is the use of particle-tethered, complementary single-stranded DNA (ssDNA) for programming particle assembly mediated by DNA hybridization into complex structures. The overall goal of our work was to develop a comprehensive computational and theoretical strategy aimed at overcoming current barriers in self-assembly of DNA-functionalized particles (DFPs).

36 MATERIALS SCIENCE↗
DOE OSTI2020

Energy-Efficient Self-Organization and Swarm Behavior in Active Matter

Living systems have the unique ability to form hierarchical assemblies, in which individual constituents can perform tasks cooperatively and emergently. Harnessing such properties is a long-standing challenge for the rational design of dynamic materials, that can respond to their environment, communicate with one another, and undergo a rapid, reversible, assembly through the transduction of energy. Recent developments in the design of smart and active colloidal building blocks have led to tremendous breakthroughs, with, for instance, the onset of synthetic photoactivated active assemblies. In this project, we develop a combined experimental, computational, theoretical and Machine Learning framework to shed light on the physical underpinnings of such assembly processes and program the assembly of smart active materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A Low Fuel Convergence Path to Inertial Confinement Fusion on the National Ignition Facility (Final Report)

After a decade of trying, the grand challenge problem of achieving hot spot ignition on NIF has not been achieved using indirect-drive of a high-convergence single shell capsule inside a hohlraum. Here, the alternate concept of obtaining volume-like ignition of liquid DT fuel via multi-shell implosion using laser polar direct drive (PDD) on NIF was assessed through theoretical analysis, computer simulation, fabrication development and implosion experiments on both the Laboratory for Laser Energetics’ (LLE) Omega laser and the National Ignition Facility (NIF). This research has shown that multi-shell ignition has merit and should be further advanced by the National ICF Program to determine its ultimate limitations for achieving ignition on NIF.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

LDRD23-0184: Resilience and Hazard Risk Assessment to Prioritize Security Operations for Decisions and Impacts (RHAPSODI)

Recent examples provide a significant concern for the resilience of the U.S. electric grid and represent a need for enhanced decision-making to address an increasingly wide range of complex system interactions and potential consequences. In response, this LDRD project produced a proof-of-concept evaluation called the Resilience and Hazard Assessment to Prioritize Security Operations for Decisions and Impacts (RHAPSODI) methodology as an agile and flexible analytic framework capable of addressing multiple, diverse threats to desired electric grid performance. After empirically grounding needs for the future of U.S. electric grid resilience, this project employed the systems-theoretic process analysis (STPA) to develop a systems engineering risk model. The results of a completed feasibility study of a notional high voltage transmission system demonstrate an improved ability to incorporate both spatial (e.g., geographically distributed) and temporal (e.g., dynamic and time-dependent) elements of security risk to the gird. The success of this LDRD project provides the foundation for further evolution of the systems engineering risk model for the grid; derivation of quantitative approaches to evaluate risk and resilience performance; facilitation of agile experimenting and grid sensitivity to a range of vulnerabilities; and development of tools to assist decision-makers in enhancing U.S. electrical grid resilience.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Modeling Charge Transfer Excitation with Variation After Response Quantum Monte Carlo (Final Technical Report)

The electronically excited states of molecules play critical roles both in spectroscopy and in technological application, ranging from UV/Vis absorption experiments to the production of solar fuels. However, certain types of excitations, such as charge transfer excitations, remain difficult to treat with existing methods such as time dependent density functional theory or linear response coupled cluster. Under this Early Career Research Award, we developed a number of different theoretical methods to address this issue, which began with Variational Monte Carlo methods and branched into multiple types of excited-state-specific quantum chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1971

A study of the electromagnetic interaction between planetary bodies and the solar wind

Theoretical and computational techniques were developed for calculating the time dependent electromagnetic response of a radially inhomogeneous moon. The techniques were used to analyze the experimental data from the LSM (lunar surface magnetometer) thus providing an in-depth diagnostic of the Lunar interior. The theory was also incorporated into an existing computer code designed to calculate the thermal evolution of planetary bodies. The program will provide a tool for examining the effect of heating from the TE mode (poloidal magnetic field) as well as the TM mode (toroidal magnetic field).

Schwartz, K.↗