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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Multiscale Models for Fibril Formation: Rare Events Methods, Microkinetic Models, and Population Balances

Amyloid fibrils are thought to grow by a two-step dock-lock mechanism. However, previous simulations of fibril formation (i) overlook the bi-molecular nature of the docking step and obtain rates with first-order units, or (ii) superimpose the docked and locked states when computing the potential of mean force for association and thereby muddle the docking and locking steps. Here, we developed a simple microkinetic model with separate locking and docking steps and with the appropriate concentration dependences for each step. We constructed a simple model comprised of chiral dumbbells that retains qualitative aspects of fibril formation. We used rare events methods to predict separate docking and locking rate constants for the model. The rate constants were embedded in the microkinetic model, with the microkinetic model embedded in a population balance model for “bottom-up” multiscale fibril growth rate predictions. These were compared to “top-down” results using simulation data with the same model and multiscale framework to obtain maximum likelihood estimates of the separate lock and dock rate constants. We used the same procedures to extract separate docking and locking rate constants from experimental fibril growth data. Our multiscale strategy, embedding rate theories, and kinetic models in conservation laws should help to extract docking and locking rate constants from experimental data or long molecular simulations with correct units and without compromising the molecular description.

Shayesteh Zadeh, Armin (ORCID:0000000299896710)↗
DOE OSTI2024

Decarbonizing Building Thermal Systems: A How-to Guide for Heat Pump Systems and Beyond

Buildings account for a substantial portion of carbon emissions, primarily due to the widespread use of fossil fuels in heating systems. Decarbonization of heating is essential to meet climate targets and reduce the environmental impact of buildings. Heat pumps are capable of leveraging renewable energy sources and can provide heating and cooling in an energy-efficient manner. By leveraging heat pump technology, buildings can significantly reduce their carbon footprint, minimize energy consumption, and decrease their reliance on fossil fuels. The design and construction community plays a pivotal role in facilitating the transition to heat pump systems for heating and cooling. However, this transition requires specialized knowledge and expertise. This resource was developed for architects, engineers, and contractors in response to an industry need for a comprehensive technical resource that guides them through the intricacies of heat pump system design, installation, and maintenance. This resource provides detailed information on system sizing, selection of appropriate heat systems, heat sources, and integration with existing building systems. Moreover, it emphasizes best practices for ensuring operational efficiency, system longevity, and reliability. The development of this recourse was a collaborative effort between NREL/DOE Better Buildings Design and Construction Allies and ASHRAE Task Force for Building Decarbonization. This resource is composed of two complimentary portions that will be completed and released on separate time frames. The first portion will be completed and released in 2023, while the second portion will be released in 2024.

building thermal systems↗
DOE OSTI2024

Prandtl number effects on extreme mixing events in forced stratified turbulence

Relatively strongly stratified turbulent flows tend to self-organise into a ‘layered anisotropic stratified turbulence’ (LAST) regime, characterised by relatively deep and well-mixed density ‘layers’ separated by relatively thin ‘interfaces’ of enhanced density gradient. Understanding the associated mixing dynamics is a central problem in geophysical fluid dynamics. It is challenging to study LAST mixing, as it is associated with Reynolds numbers $Re := UL/\nu \gg 1$ and Froude numbers $Fr :=(2{\rm \pi} U)/(L N) \ll 1$ ( $U$ and $L$ being characteristic velocity and length scales, $\nu$ the kinematic viscosity and $N$ the buoyancy frequency). Since a sufficiently large dynamic range (largely) unaffected by stratification and viscosity is required, it is also necessary for the buoyancy Reynolds number $Re_{b} := \epsilon /(\nu N^{2}) \gg 1$ , where $\epsilon$ is the (appropriately volume-averaged) turbulent kinetic energy dissipation rate. This requirement is exacerbated for oceanically relevant flows, as the Prandtl number $Pr := \nu /\kappa = {O}(10)$ in thermally stratified water (where $\kappa$ is the thermal diffusivity), thus leading (potentially) to even finer density field structures. We report here on four forced fully resolved direct numerical simulations of stratified turbulence at various Froude ( $Fr=0.5, 2$ ) and Prandtl ( $Pr=1, 7$ ) numbers forced so that $Re_{b}=50$ , with resolutions up to $30\,240 \times 30\,240 \times 3780$ . We find that, as $Pr$ increases, emergent ‘interfaces’ become finer and their contribution to bulk mixing characteristics decreases at the expense of the small-scale density structures populating the well-mixed ‘layers’. However, extreme mixing events (as quantified by significantly elevated local destruction rates of buoyancy variance $\chi _0$ ) are always preferentially found in the (statically stable) interfaces, irrespective of the value of $Pr$ .

Mechanics↗
DOE OSTI2024

Fiber Sorbents – A Versatile Platform for Sorption-Based Gas Separations

Increasing demand for high-purity fine chemicals and a drive for process intensification of large-scale separations have driven significant work on the development of highly engineered porous materials with promise for sorption-based separations. While sorptive separations in porous materials offer energy-efficient alternatives to longstanding thermal-based methods, the particulate nature of many of these sorbents has sometimes limited their large-scale deployment in high-throughput applications such as gas separations, for which the necessary high feed flow rates and gas velocities accrue prohibitive operational costs. These processability limitations have been historically addressed through powder shaping methods aimed at the fabrication of structured sorbent contactors based on pellets, beads or monoliths, commonly obtained as extrudates. These structures overcome limitations such as elevated pressure drops commonly recorded across powder adsorption beds but often accrue thermal limitations arising from elevated particle density and aggregation, which ultimately cap their maximum separation performance. Furthermore, the harsh mechanical strain to which powder particles are subjected during contactor fabrication, in the form of extrusion/compression forces, can result in partial pore occlusion and framework degradation, further limiting their performance. Here, we present the development of porous fiber sorbents as an alternative sorbent contactor design capable of addressing sorbent processability limitations while enabling an array of performance-maximizing heat integration capabilities. This new sorbent form factor leverages pre-existing know-how from hollow fiber spinning to produce fiber-shaped sorbent contactors through the phase inversion of known polymers in a process known as dry-jet/wet quenching. The process of phase inversion allows microporous sorbent particles to be latched onto a macroporous polymer matrix under mild processing conditions, thus making it compatible with soft porous materials prone to amorphization under traditional pelletization conditions. Sorbent fibers can be created with different geometries through control of the spinning apparatus and process, offering the possibility to produce monolithic and hollow fibers alike, the latter of which can be integrated with thermalization fluid flows. In this Account, we summarize our progress in the field of fiber sorbents from both design and application standpoints. We further guide the reader through the evolution of this field from the early inceptive work on zeolite hollow fibers to recent developments on MOF fibers. We highlight the versatile nature of fiber sorbents, both from the composition, fabrication and structure points of view, and further demonstrate how fiber sorbents offer alternative paths in tackling new and challenging chemical separation challenges like direct air capture (DAC), with a final perspective on the future of the field.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Disruption of Z-Disc Function Promotes Mechanical Dysfunction in Human Myocardium: Evidence for a Dual Myofilament Modulatory Role by Alpha-Actinin 2

The ACTN2 gene encodes α-actinin 2, located in the Z-disc of the sarcomeres in striated muscle. In this study, we sought to investigate the effects of an ACTN2 missense variant of unknown significance (p.A868T) on cardiac muscle structure and function. Left ventricular free wall samples were obtained at the time of cardiac transplantation from a heart failure patient with the ACTN2 A868T heterozygous variant. This variant is in the EF 3–4 domain known to interact with titin and α-actinin. At the ultrastructural level, ACTN2 A868T cardiac samples presented small structural changes in cardiomyocytes when compared to healthy donor samples. However, contractile mechanics of permeabilized ACTN2 A868T variant cardiac tissue displayed higher myofilament Ca 2+ sensitivity of isometric force, reduced sinusoidal stiffness, and faster rates of tension redevelopment at all Ca 2+ levels. Small-angle X-ray diffraction indicated increased separation between thick and thin filaments, possibly contributing to changes in muscle kinetics. Molecular dynamics simulations indicated that while the mutation does not significantly impact the structure of α-actinin on its own, it likely alters the conformation associated with titin binding. Our results can be explained by two Z-disc mediated communication pathways: one pathway that involves α-actinin’s interaction with actin, affecting thin filament regulation, and the other pathway that involves α-actinin’s interaction with titin, affecting thick filament activation. This work establishes the role of α-actinin 2 in modulating cross-bridge kinetics and force development in the human myocardium as well as how it can be involved in the development of cardiac disease.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Liquid-induced topological transformations of cellular microstructures

The fundamental topology of cellular structures—the location, number and connectivity of nodes and compartments—can profoundly affect their acoustic, electrical5, chemical, mechanical and optical properties, as well as heat, fluid and particle transport. Approaches that harness swelling, electromagnetic actuation and mechanical instabilities in cellular materials have enabled a variety of interesting wall deformations and compartment shape alterations, but the resulting structures generally preserve the defining connectivity features of the initial topology. Achieving topological transformation presents a distinct challenge for existing strategies: it requires complex reorganization, repacking, and coordinated bending, stretching and folding, particularly around each node, where elastic resistance is highest owing to connectivity. Here we introduce a two-tiered dynamic strategy that achieves systematic reversible transformations of the fundamental topology of cellular microstructures, which can be applied to a wide range of materials and geometries. Our approach requires only exposing the structure to a selected liquid that is able to first infiltrate and plasticize the material at the molecular scale, and then, upon evaporation, form a network of localized capillary forces at the architectural scale that ‘zip’ the edges of the softened lattice into a new topological structure, which subsequently restiffens and remains kinetically trapped. Reversibility is induced by applying a mixture of liquids that act separately at the molecular and architectural scales (thus offering modular temporal control over the softening–evaporation–stiffening sequence) to restore the original topology or provide access to intermediate modes. Guided by a generalized theoretical model that connects cellular geometries, material stiffness and capillary forces, we demonstrate programmed reversible topological transformations of various lattice geometries and responsive materials that undergo fast global or localized deformations. In conclusion, we then harness dynamic topologies to develop active surfaces with information encryption, selective particle trapping and bubble release, as well as tunable mechanical, chemical and acoustic properties.

42 ENGINEERING↗
DOE OSTI2026

UltraSep Acoustic Separation Platform

UltraSep is an intelligent ultrasonic separation platform that transforms solid–liquid separation through real-time eigenfrequency resonance locking and ultra-low power energy optimization. By dynamically matching ultrasonic output to system resonance while maximizing particulate removal per unit of applied energy, UltraSep replaces centrifugation and fouling-prone filtration with precision-controlled acoustic forces that significantly reduce power consumption, mechanical complexity, and operating cost while improving recovery performance. This integrated platform unites patented resonance-based acoustic control and energy-per-removal optimization with chemistry-enhanced separation and proprietary system software into a scalable, high-impact commercial technology.

42 ENGINEERING↗
DOE OSTI2022

The role of surface forces in environment-enhanced cracking of brittle solids

Fracture initiation and propagation in brittle materials is promoted in surface-reactive (sorptive) environments, a phenomenon known as subcritical crack growth (SCG). Laboratory measured crack-propagation velocity vs. stress intensity factor relationships typically exhibit highly nonlinear, multi-stage characteristics that are sensitive to environmental factors such as adsorbate concentration and temperature. For practical purposes, empirical relationships (e.g., a power law) have been used to describe this complex phenomenon. However, how the overall SCG behavior emerges from the underlying fundamental processes near the crack tip, such as the interaction of the crack surfaces separated by only a few nanometers and mass transport within the nano-confined space, is still not well understood. This paper develops a mechanistic, surface-force-based fracture theory (SFFT) which integrates surface force models, fluid transport models, and linear elastic fracture mechanics to quantitatively explain the multi-stage characteristics of SCG in brittle solids. A numerical model is developed based on SFFT and solved through an implicit partitioned scheme for efficiency and modularity. The results are validated by Wiederhorn's data on crack propagation in soda-lime glasses at a wide range of relative humidity levels. We show that, for the first time, the entire range of an SCG curve can be captured by a single physics-based model. The predicted SCG curves reveal that the development of repulsive disjoining pressure behind the crack tip can be responsible for the reduced apparent fracture toughness in a sorptive environment. In conclusion, the shape of the SCG curve, and its changes with respect to the environment, is found to critically depend on the assumed transport models.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Machine Learning and IAST-Aided High-Throughput Screening of Cationic and Silica Zeolites for Alkane Capture, Storage, and Separations

We present an approach for quantitatively predicting the temperature-dependent single-component adsorption behavior of linear alkanes in silica and Na-exchanged cationic zeolites using machine learning (ML) models trained from extensive molecular simulations based on force fields with coupled cluster accuracy. A high-performing classification model was developed to distinguish between instances with negligible and non-negligible adsorption. Subsequently, two ML models were trained to predict the single-component adsorption loading and the heat of adsorption at any pressure at 300 K for any zeolite topology and silicon-to-aluminum ratio. The ML models were trained on International Zeolite Association (IZA) zeolites, and their transferability to hypothetical zeolites was successfully validated. We then expand the power of these predictions to adsorbed mixtures at arbitrary temperatures by integrating them with the Clausius–Clapeyron equation and ideal adsorbed solution theory (IAST). This approach was validated and then applied to a temperature swing adsorption separation process to demonstrate its practical utility. We demonstrate how predictions from this ML-enabled approach can allow the selection of high-performing materials that are then validated using detailed molecular simulations based on quantitatively accurate force fields.

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

Low-Level Liquid-Bearing Clouds Contribute to Seasonal Lower Atmosphere Stability and Surface Energy Forcing over a High-Mountain Watershed Environment

Measurements of atmospheric structure and surface energy budgets distributed along a high-altitude moun tain watershed environment near Crested Butte, Colorado, from two separate, but coordinated, field campaigns, Surface Atmosphere Integrated field Laboratory (SAIL) and Study of Precipitation, the Lower Atmosphere, and Surface for Hydrometeorology (SPLASH), are analyzed. This study identifies similarities and differences in how clouds influence the radiative budget over one snow-free summer season (2022) and two snow-covered seasons (2021/22; 2022/23) for this alpine location. A relationship between lower-tropospheric stability stratification and longwave radiative flux from the presence or absence of clouds is identified. When low clouds persisted, often with signatures of supercooled liquid in win ter, the lower troposphere experienced weaker stability, while radiatively clear skies that are less likely to be influenced by liquid droplets were associated with appreciably stronger lower-tropospheric stratification. Corresponding surface turbu lent heat fluxes partitioned differently based upon the cloud–stability stratification regime derived from early morning radiosounding profiles. Combined with the differences in the radiative budget largely resulting from dramatic seasonal dif ferences in surface albedo, the lower atmosphere stratification, surface energy budget, and near-surface thermodynamics are shown to be modified by the effective longwave radiative forcing of clouds. The diurnal evolution of thermodynamics and surface energy components varied depending on the early morning stratification state. Thus, the importance of quies cent versus synoptically active large-scale meteorology is hypothesized as a critical forcing for cloud properties and associ ated surface energy budget variations. The physical relationships between clouds, radiation, and stratification can provide a useful suite of metrics for process understanding and to evaluate numerical models in such an undersampled, highly com plex terrain environment.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Cooling Delays from Iron Sedimentation and Iron Inner Cores in White Dwarfs

Do white dwarfs have inner cores made of iron? Neutron-rich nuclei like 56 Fe experience a net gravitational force and sediment toward the core. Using new phase diagrams and molecular dynamics simulations, we show that 56 Fe should separate into mesoscopic Fe-rich crystallites due to its large charge relative to the background. At solar abundances, these crystallites rapidly precipitate and form an inner core of order 100 km and 10 -3 M ⊙ that may be detectable with asteroseismology. Associated cooling delays could be up to a Gyr for low-mass white dwarfs but are only ~0.1 Gyr for massive white dwarfs, so while this mechanism may contribute to the Q-branch the heating is insufficient to fully explain it.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Isotope separation methods and systems

Methods and systems for the separation of isotopes from an aqueous stream are described as can be utilized in one embodiment to remove and recover tritium from contaminated water. Methods include counter-current flow of an aqueous stream on either side of a separation membrane. The separation membrane includes an isotope selective layer (e.g., graphene) and an ion conductive supporting layer (e.g., Nafion®). An electronic driving force encourages passage of isotopes selectively across the membrane to enrich the flow in the isotopes.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2020

Neutron elastic scattering on calcium isotopes from chiral nuclear optical potentials

We formulate microscopic neutron-nucleus optical potentials from many-body perturbation theory based on chiral two- and three-body forces. The neutron self-energy is first calculated in homogeneous matter to second order in perturbation theory, which gives the central real and imaginary terms of the optical potential. Here, the real spin-orbit term is calculated separately from the density matrix expansion using the same chiral interaction as in the self-energy. Finally, the full neutron-nucleus optical potential is derived within the improved local density approximation utilizing mean-field models consistent with the chiral nuclear force employed. We compare the results of the microscopic calculations to phenomenological models and experimental data up to projectile energies of E = 200 MeV. Experimental elastic differential scattering cross sections and vector analyzing powers are generally well reproduced by the chiral optical potential, but we find that total cross sections are overestimated at high energies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Fast multiscale contrast independent preconditioners for linear elastic topology optimization problems

The goal of this work is to present a fast and viable approach for the numerical solution of the high-contrast state problems arising in topology optimization. The optimization process is iterative, and the gradients are obtained by an adjoint analysis, which requires the numerical solution of large high-contrast linear elastic problems with features spanning several length scales. The size of the discretized problems forces the utilization of iterative linear solvers with solution time dependent on the quality of the preconditioner. The lack of clear separation between the scales, as well as the high-contrast, imposes severe challenges on the standard preconditioning techniques. Thus, here we propose new methods for the high-contrast elasticity equation with performance independent of the high-contrast and the multi-scale structure of the elasticity problem. The solvers are based on two-levels domain decomposition techniques with a carefully constructed coarse level to deal with the high-contrast and multi-scale nature of the problem. The construction utilizes spectral equivalence between scalar diffusion and each displacement block of the elasticity problems and, in contrast to previous solutions proposed in the literature, is able to select the appropriate dimension of the coarse space automatically. The new methods inherit the advantages of domain decomposition techniques, such as easy parallelization and scalability. Finally, the presented numerical experiments demonstrate the excellent performance of the proposed methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

A finite element formulation for deformation twinning induced strain localization in polycrystal magnesium alloys

Deformation twinning induces shear strain localization in hexagonal close-packed crystals and is critical for the material’s ductility and failure. Cracks often occur at twin-twin or twin-grain boundary intersections and propagate along twin bands. However, most crystal plasticity models for deformation twinning are based on a “pseudo-slip” approach and do not capture the localized deformation associated with the formation of each discrete twin band. The few exceptions are discrete twin models that involve very complex numerical algorithms and are often compromised in accuracy due to the numerical convergence. These factors make the discrete twin models hard to adopt. This paper proposes a modification to the conventional finite element weak form, to fully incorporate a twin-induced heterogeneous deformation that does not depend on the “pseudo-slip” assumption. The model starts by splitting the deformation gradient into elastic-slip-twinning components. The twin-induced deformation gradient component is computed separately by solving a microstructural evolution problem and then implemented into finite element weak form by constructing a global “twin-force” vector. The constitutive update (e.g., in the user-defined material subroutine, or UMAT, for ABAQUS) therefore avoids dealing with the twinning and recovers to the form of a regular slip-based crystal plasticity model. The results presented here indicate that the twin-induced strain localization and the associated stress-reversal phenomena near the twin band were naturally captured in the model, which was validated against an in-situ synchrotron X-ray micro-diffraction experiment.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Learning Forecasts of Rare Stratospheric Transitions from Short Simulations

Abstract Rare events arising in nonlinear atmospheric dynamics remain hard to predict and attribute. We address the problem of forecasting rare events in a prototypical example, sudden stratospheric warmings (SSWs). Approximately once every other winter, the boreal stratospheric polar vortex rapidly breaks down, shifting midlatitude surface weather patterns for months. We focus on two key quantities of interest: the probability of an SSW occurring, and the expected lead time if it does occur, as functions of initial condition. These optimal forecasts concretely measure the event’s progress. Direct numerical simulation can estimate them in principle but is prohibitively expensive in practice: each rare event requires a long integration to observe, and the cost of each integration grows with model complexity. We describe an alternative approach using integrations that are short compared to the time scale of the warming event. We compute the probability and lead time efficiently by solving equations involving the transition operator, which encodes all information about the dynamics. We relate these optimal forecasts to a small number of interpretable physical variables, suggesting optimal measurements for forecasting. We illustrate the methodology on a prototype SSW model developed by Holton and Mass and modified by stochastic forcing. While highly idealized, this model captures the essential nonlinear dynamics of SSWs and exhibits the key forecasting challenge: the dramatic separation in time scales between a single event and the return time between successive events. Our methodology is designed to fully exploit high-dimensional data from models and observations, and has the potential to identify detailed predictors of many complex rare events in meteorology.

Finkel, Justin↗
DOE OSTI2023

Molecular Aspects of Transport in Thin Films of Controlled Architecture (Final Technical Report)

The scientific and technological objectives of this project are motivated by problems in energy technologies that utilize differential transport in nanoscale confined volumes to achieve molecular separations. The core scientific phenomena that control observable behavior - wetting/dewetting, hydrophobicity, stochastic fluctuations in fluid flow, electrokinetics, etc. - are fundamentally different on the nanoscale, because the underlying forces that direct molecular motion are altered upon scaling to nanometer dimensions. We proposed to address this overarching problem by pursuing two objectives. Objective 1 targeted the development of single molecule-based electrokinetic, electrochemical and spectroelectrochemical probes of transport in one-dimensional (1D) nanostructures. Objective 2 focused on the interaction between wetting phenomena and nanoconfined flows under active (electrical and/or electrochemical) control. The studies were intended to develop the design rules, structural motifs, and operating principles needed to achieve singular control over molecular transport in nano-confined volumes, thereby impacting a broad spectrum of energy-relevant separations processes.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2026

Force-triggered, Bio-based, Sealants for Prefabricated Building Components: Towards Improved Efficiency, Performance and Sustainability

The prefabricated building construction industry has made extensive progress in expediting the manufacture of prefabricated components at offsite plants. However, this progress has not translated to the assembly of the prefabricated components at the construction site. Case in point, sealing the joints between components to prevent air leaks requires the manual application of tape, caulk, or spray foam at the jobsite, and performance is highly dependent on the skills of the installer. To reduce assembly time and improve the airtightness and waterproofness of prefabricated components, we developed a sealant that can be installed at the plant and have its curing reaction triggered at the jobsite. Additionally, we used this opportunity to explore the use of bio-based feedstocks that are abundant and not used for food. We evaluated a series of force-triggered, bio-based, high strength, and fast curing sealants, consisting of a one-part heterogeneous system. These sealants are derived from formulations with ≥80% of bio-based components, consisting of a cardanol derived diepoxy that is microencapsulated in a polymer shell and embedded in a cardanol derived amine curing agent. The microcapsule shell allows separation of the reactive species in the one-part sealant allowing a fast-curing system to remain unreacted until the right trigger is applied. When the microcapsules are activated and broken by force, the highly reactive species mix and cure, exhibiting peel strengths up to 143 ppi. The open-air shelf stability of the sealant complexes was demonstrated by peel strength values of ~16 ppi when triggering the curing reaction even after being exposed for 8 months to open air and humidity. The successful on-demand triggering of curing reactions and the shelf stability provide efficacy of these force-triggered sealants for installation on prefabricated components, storage for months prior to delivery, and assembly at the jobsite. These force-triggered bio-based sealants for prefabricated buildings could result in lower installation time and cost as well as better performance than tapes and caulks at the jobsite.

Cortes Guzman, Karen [ORNL] (ORCID:000000028793468↗