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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
NASA NTRS2021

Cirrus Cloud Top-of-the-Atmosphere Net Daytime Forcing in the Alaskan Subarctic from Ground-Based MPLNET Monitoring

Cirrus cloud daytime top-of-the-atmosphere radiative forcing (TOA CRF) is estimated for a two-year NASA Micro-Pulse Lidar Network (532 nm; MPLNET) dataset collected at Fairbanks, Alaska. Two-year averaged daytime TOA CRF is estimated at between -1.08 and 0.78 W·m-2 (-0.49 to 1.10 W·m-2 in 2017, and -1.67 to 0.47 W·m-2 in 2018). This subarctic study completes a now trilogy of MPLNET ground-based cloud forcing investigations, following midlatitude and tropical studies by Campbell et al. (2016; C16) at Greenbelt, Maryland and Lolli et al. (2017) at Singapore. C16 hypothesize a global meridional daytime TOA CRF gradient that begins positive at the equator (2.20 – 2.59 W·m-2 over land and -0.46 – 0.42 W·m-2 over ocean at Singapore), becomes neutral in the midlatitudes (0.03 – 0.27 W·m-2 over land in Maryland) and turns negative moving poleward. This study does not completely confirm C16, as values are not found as exclusively negative. Evidence in historical reanalysis data suggests that daytime cirrus forcing in and around the subarctic likely once was exclusively negative. Increasing tropopause heights, inducing higher and colder cirrus, have likely increased regional forcing over the last forty years. We hypothesize that subarctic inter-annual cloud variability is likely a considerable influence on global cirrus cloud forcing sensitivity, given the irregularity of polar versus midlatitude synoptic weather intrusions. This study and hypothesis lays basis for an extrapolation of these MPLNET experiments to satellite-based lidar cirrus cloud datasets.

James R Campbell↗
NASA NTRS2021

The Influence of Direct Radiative Forcing Versus Indirect Sea Surface Temperature Warming on Southern Hemisphere Subtropical Anticyclones Under Global Warming

Southern hemisphere subtropical anticyclones are projected to change in a warmer climate during both austral summer and winter. A recent study of CMIP 5 & 6 projections found a combination of local diabatic heating changes and static-stability-induced changes in baroclinic eddy growth as the dominant drivers. Yet the underlying mechanisms forcing these changes still remain uninvestigated. This study aims to enhance our mechanistic understanding of what drives these Southern Hemisphere anticyclones changes during both seasons. Using an AGCM, we decompose the response to CO2-induced warming into two components: (1) the fast atmospheric response to direct CO2 radiative forcing, and (2) the slow atmospheric response due to indirect sea surface temperature warming. Additionally, we isolate the influence of tropical diabatic heating with AGCM added heating experiments. As a complement to our numerical AGCM experiments, we analyze the Atmospheric and Cloud Feedback Model Intercomparison Project experiments. Results from sensitivity experiments show that slow subtropical sea surface temperature warming primarily forces the projected changes in subtropical anticyclones through baroclinicity change. Fast CO2 atmospheric radiative forcing on the other hand plays a secondary role, with the most notable exception being the South Atlantic subtropical anticyclone in austral winter, where it opposes the forcing by sea surface temperature changes resulting in a muted net response. Lastly, we find that tropical diabatic heating changes only significantly influence Southern Hemisphere subtropical anticyclone changes through tropospheric wind shear changes during austral winter.

Subtropical anticyclone↗
NASA NTRS2022

A Broadband X-ray Imaging Spectroscopy in the 2030s: The FORCE Mission

We present the Focusing on Relativistic universe and Cosmic Evolution (FORCE) mission, the product of a JAXA/NASA collaboration. The FORCE mission will achieve 10 times higher sensitivity in the hard X-ray band in comparison to any previous hard X-ray mission. FORCE aims to be launched in the early 2030s, as a perfect hard X-ray complement to Athena. FORCE provides broadband (1-79 keV) X-ray imaging spectroscopy with high angular resolution (<15"). FORCE will be the most powerful X-ray probe for discovering obscured/hidden black holes and studying high energy particle acceleration in our Universe.

Ann H Cardiff↗
NASA NTRS2023

Observational Evidence of Strong Forcing from Aerosol Effect on Low Cloud Coverage

Aerosols cool Earth’s climate indirectly by increasing low cloud brightness and their coverage (Cf), constituting the aerosol indirect forcing (AIF). The forcing partially offsets the greenhouse warming and positively correlates with the climate sensitivity. However, it remains highly uncertain. Here, we show direct observational evidence for strong forcing from Cf adjustment to increased aerosols and weak forcing from cloud liquid water path adjustment. We estimate that the Cf adjustment drives between 52% and 300% of additional forcing to the Twomey effect over the ocean and a total AIF of −1.1 ± 0.8 W m -2 . The Cf adjustment follows a power law as a function of background cloud droplet number concentration, N d . It thus depends on time and location and is stronger when N d is low. Cf only increases substantially when background clouds start to drizzle, suggesting a role for aerosol-precipitation interactions. Our findings highlight the Cf adjustment as the key process for reducing the uncertainty of AIF and thus future climate projections.

Tianle Yuan↗
DOE OSTI2020

Optimization of the Reax force field for the lithium–oxygen system using a high fidelity charge model

Studies using molecular dynamics (MD) have long struggled to simulate the failure modes of materials, predicting unrealistically high ductility and failing to capture brittle fracture. The primary cause of this shortcoming is an inadequate description of bond breaking. While reactive force fields such as ReaxFF show improvements compared to traditional force fields, the charge models used yield unphysical partial charges, especially during dissociation of ionic bonds. This flaw may be remedied by using the atom-condensed Kohn–Sham density functional theory (DFT) approximated to a second order (ACKS2) charge model for determining partial charges. In this work, we present a new ACKS2-enabled Reax force field for fracture simulations of lithium oxide systems, which was obtained by training against an extensive set of DFT, multireference configuration interaction (MRCI), and MRCI+Q reference data using genetic optimization techniques. This new force field significantly improves the bond breaking behavior, but still cannot fully capture the brittle fracture in MD simulations, suggesting more research is needed to improve simulation of brittle fracture.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A new method for obtaining model-free viscoelastic material properties from atomic force microscopy experiments using discrete integral transform techniques

Viscoelastic characterization of materials at the micro- and the nanoscale is commonly performed with the aid of force–distance relationships acquired using atomic force microscopy (AFM). The general strategy for existing methods is to fit the observed material behavior to specific viscoelastic models, such as generalized viscoelastic models or power-law rheology models, among others. Here we propose a new method to invert and obtain the viscoelastic properties of a material through the use of the Z-transform, without using a model. We present the rheological viscoelastic relations in their classical derivation and their z-domain correspondence. We illustrate the proposed technique on a model experiment involving a traditional ramp-shaped force–distance AFM curve, demonstrating good agreement between the viscoelastic characteristics extracted from the simulated experiment and the theoretical expectations. We also provide a path for calculating standard viscoelastic responses from the extracted material characteristics. The new technique based on the Z-transform is complementary to previous model-based viscoelastic analyses and can be advantageous with respect to Fourier techniques due to its generality. Additionally, it can handle the unbounded inputs traditionally used to acquire force–distance relationships in AFM, such as ramp functions, in which the cantilever position is displaced linearly with time for a finite period of time.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Development of a variable tensioning system to reduce separation force in large scale stereolithography

Projection micro stereolithography (PµSL) is an additive manufacturing tool that offers multiple advantages, including unparalleled resolution and throughput, but the ability to print high viscosity resin for large-scale parts is limited. One of the key challenges in PµSL is to separate a newly polymerized layer from the vat floor without damaging the part. Since the separation force scales with the printing area, the risk of damaging the part increases significantly with larger-scale systems and must be addressed. In this paper, a novel roll-to-roll, variable tensioning system is proposed to reduce the separation force during printing. A mathematical model is proposed to predict the separation force for different 2D geometries, and a set of experiments is conducted on an experimental prototype to validate the model. Finally, the effects of different separation parameters including peel rate and peel angle are discussed in detail. The results show that the proposed tensioning system reduces the separation force significantly.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Solute- and solvent-based electromotive force cells for activity measurements of electroactive species in molten salts

A novel combination of solute- and solvent-based electrodes was used to determine the activities of NdCl 3 and GdCl 3 in molten LiCI-KCI eutectic using electromotive force measurements across a broad concentration range of dissolved electroactive species. First, an electrochemical cell using solute-based electrodes was used to define the relative activity of each species as a function of concentration and the concentration region in which Henry's law was applicable. Next, the electromotive force between a solute-based electrode with a known NdCl 3 or GdCl 3 concentration and a solvent-based electrode with a known electromotive force was measured. The solvent-based electrode potential was converted to the Lithium Eutectic Electrode (LEE) potential, which allowed the activity of dissolved NdCl 3 and GdCl 3 to be calculated at the concentrations measured using the solute-based electrodes. The described two-cell method uses electromotive force measurements to accurately determine the activity of electroactive species over a wide concentration range and provides a simple approach to closing the knowledge gap of thermochemical properties of molten salts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Discrete ordinates analysis of the forced-flight variance reduction technique in Monte Carlo neutral particle transport simulations

This paper presents mathematical formulations and methods to predict the effect of forced-flight variance reduction on Monte Carlo tally variance and calculation time. This includes deducing biasing operators that are then used to construct a history-score probability density function (HSPDF), which represents all possible Monte Carlo random walks and gives the probability of a Monte Carlo history scoring in a tally from a particular phase-space position. The history-score moment equations (HSMEs), the statistical moments of the HSPDF, are then derived to calculate the statistical behavior of the Monte Carlo tally when forced-flight variance reduction is applied. In addition, the future-time equation (FTE) is derived to predict the Monte Carlo computational time as a result of applying forced-flight variance reduction. The solutions of the HSMEs and FTE can be used to predict Monte Carlo computational cost. Furthermore, this work also describes a discrete ordinates method to solve the forced-flight HSMEs and FTE. Several 1-D and 2-D test problems verify that the derivations are performed and implemented correctly.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Force reduction of friction stir welding and processing of steel

Friction stir welding and processing (FSW&P) is considered as a new fabrication method for canisters and repair of existing dry cask storage system canisters (generally made of austenitic stainless steel). Low heat input compared to fusion joining processes and grain refinement associated with low-temperature FSW&P result in a material with improved mechanical properties and equivalent generalized corrosion performance relative to the base metal. But FSW&P of austenitic stainless steel requires significant tool forge axis force to produce a weld (or a run). Exploratory runs utilizing forge axis force control were conducted to investigate the minimum force required to achieve defect-free runs. The correlation between forge axis force and resultant plunge depth was also investigated. Furthermore, detailed microstructural characterization was conducted to display the microstructural variation within the nugget zone.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A machine learning-based interaction force model for non-spherical and irregular particles in low Reynolds number incompressible flows

In this study, interaction force of non-spherical particles in low Reynolds number gas-solid flow is investigated by neural network approaches. An artificial neural network (ANN) model is developed to correlate the non-spherical particle shape and the flow conditions with the interaction force. To define the particle shape, spherical harmonic expansion is applied. Furthermore, variational autoencoder model is then used to extract latent geometric features. The latent vector is utilized as an input with the Reynolds number for the ANN. The interaction force data, which is used as output data of the ANN, is obtained by particle resolved direct numerical simulation for 5200 non-spherical particles. The proposed model enables unsupervised extraction for non-spherical particle shapes and accurate predictions on the interaction force without heavy computation. This study provides the model that can explain complicated shapes of particles and be applied to a large scale, computational fluid dynamics simulation.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2024

Recent advances in chiral EFT based nuclear forces and their applications

During the past two decades, chiral effective field theory has evolved into a powerful tool to derive nuclear forces from first principles. Nearly all two-nucleon interactions have been worked out up to sixth order of chiral perturbation theory, while, with few exceptions, three-nucleon forces, which play a subtle, but crucial role in microscopic nuclear structure calculations, have been derived up to fifth order. We review the current status of these forces as well as their applications in nuclear many-body systems. While the ab initio description of light nuclei is generally very successful, we point out and analyze problems encountered with medium-mass nuclei. We also survey the construction of equations of state for symmetric nuclear matter and neutron-rich matter based on chiral forces. A focal point is the symmetry energy and its impact on neutron skins and systems of astrophysical relevance. The physics of neutron-rich systems, from nuclei to compact stars, is essentially determined by the density dependence of the symmetry energy. Here, we review the status of predictions in comparison with latest empirical constraints, with particular attention to those extracted from parity-violating electron scattering.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Cutting force and stability for inserted cutters using structured light metrology

This paper describes force and stability prediction for inserted end and face mills using a reverse engineering approach. Structured light scanning is used to identify the spatial coordinates of the points that define the multiple insert cutting edges. These points are used to extract the cutting edge radius and angle and are then incorporated in a time domain simulation that predicts cutting force and tool/workpiece deflection for user-selected operating parameters. Good agreement between predicted and measured cutting forces is demonstrated. The process stability is then predicted using the validated force model and measured structural dynamics.

Machining↗
DOE OSTI2020

Cutting force and stability prediction for inserted cutters

Here, this paper presents an approach for inserted end/face mill force and stability predictions using a reverse engineering approach. Structured light scanning is implemented to identify the spatial coordinates of the points that define the multiple insert cutting edges. These points are analyzed to extract the cutting edge radius and angle values, which are then incorporated in a time domain simulation that predicts cutting force and tool/workpiece deflection for user-selected operating parameters. Good agreement between predicted and measured cutting forces is first demonstrated. The process stability is then predicted using the validated force model and measured structural dynamics. Observations about the stability dependence on insert geometry are finally presented for a selected end mill.

Machining↗
DOE OSTI2023

Development of a Systematic and Extensible Force Field for Peptoids (STEPs)

Peptoids (N-substituted glycines) are a class of biomimetic polymers that have attracted significant attention due to their accessible synthesis and enzymatic and thermal stability relative to their naturally occurring counterparts (polypeptides). While these polymers provide the promise of more robust functional materials via hierarchical approaches, they present a new challenge for computational structure prediction for material design. The reliability of calculations hinges on the accuracy of interactions represented in the force field used to model peptoids. For proteins, structure prediction based on sequence and de novo design has made dramatic progress in recent years; however, these models are not readily transferable for peptoids. Current efforts to develop and implement peptoid-specific force fields are spread out, leading to replicated efforts and a fragmented collection of parameterized sidechains. Here, we developed a peptoid-specific force field containing 70 different side chains, using GAFF2 as starting point. The new model is validated based on the generation of Ramachandran-like plots from DFT optimization compared against force field reproduced potential energy and free energy surfaces as well as the reproduction of equilibrium cis/trans values for some residues experimentally known to form helical structures. In conclusion, equilibrium cis/trans distributions (Kct) are estimated for all parameterized residues to identify which residues have an intrinsic propensity for cis or trans states in the monomeric state.

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

Effect of K + Force Fields on Ionic Conductivity and Charge Dynamics of KOH in Ethylene Glycol

Predicting ionic conductivity is crucial for developing efficient electrolytes for energy storage and conversion and other electrochemical applications. An accurate estimate of ionic conductivity requires understanding complex ion–ion and ion–solvent interactions governing the charge transport at the molecular level. Molecular simulations can provide key insights into the spatial and temporal behavior of electrolyte constituents. However, such insights depend on the ability of force fields to describe the underlying phenomena. In this work, molecular dynamics simulations were leveraged to delineate the impact of force field parameters on ionic conductivity predictions of potassium hydroxide (KOH) in ethylene glycol (EG). Four different force fields were used to represent the K + ion. Diffusion-based Nernst–Einstein and correlation-based Einstein approaches were implemented to estimate the ionic conductivity, and the predicted values were compared with experimental measurements. The physical aspects, including ion-aggregation, charge distribution, cluster correlation, and cluster dynamics, were also examined. A force field was identified that provides reasonably accurate Einstein conductivity values and a physically coherent representation of the electrolyte at the molecular level.

25 ENERGY STORAGE↗
DOE OSTI2025

STEPs-SOL, a Peptoid Force Field Parameterization to Include Solvent Effects

As peptoids (N-substituted glycines) continue to gain popularity as a class of biomimetic polymers, the importance and demand for accurate force fields in molecular simulations also grow. Building on the vacuum-optimized Systematic and Extensible Force Field for Peptoids (STEPs) force field, here we present STEPs-SOL, a novel peptoid force field parametrization that effectively incorporates solvent effects to enhance the accuracy of peptoid simulations. The development of STEPs-SOL is based on the need for precise electrostatic modeling achieved through solvent-specific partial charge optimization. Here, our systematic approach significantly improves agreement with experimental measurements, reducing the mean absolute error in cis/trans ratio predictions (ΔG c/t ) by an average of 38% across multiple peptoid residues and solvent environments. This improved parametrization addresses computational challenges associated with nonbonded energies while maintaining a workflow that relies on high-level quantum mechanical data rather than depending solely on limited experimental equilibrium properties. By evaluating the effects of conformational bias in restrained electrostatic potential (RESP) charge generation and examining their impact on peptoid conformations in various solvents, we enhance our understanding of peptoid structural dynamics while providing a more accurate modeling framework.

force field↗
DOE OSTI2025

Force-Triggered, Biobased Sealants for Prefabricated Building Components: Toward Improved Efficiency and Performance

The prefabricated building construction industry has made extensive progress in expediting the manufacture of prefabricated components at off-site plants. However, the sealing of joints between these components, which is crucial to ensuring the weatherproofing of the assembly, still represents a labor-intensive, on-site effort that relies on the manual installation of tapes and caulks. Here, to reduce work at the jobsite and improve the airtightness and waterproofness of building envelopes, we developed a sealant that can be installed at the plant on prefab components and have the curing reaction triggered at the jobsite by using microencapsulation technology to separate the reactive agents. A series of force-triggered, high-strength, and fast-curing sealants derived from biobased feedstocks were developed, which consist of a biobased epoxy agent encapsulated in a polymer shell, embedded in a biobased amine curing agent. The shell of the microcapsules allows an effective separation of the reactive species in the one-part sealant, allowing shelf stability to an otherwise fast-curing system as well as improving the hydrophobicity of the whole system. When force activates and breaks the microcapsules, the highly reactive epoxy and amine mix and cure, exhibiting peel strength values of up to 143 ppi (pounds per inch). The hydrophobicity of the sealants allows them to retain up to 94% of the original peel strength after complete submersion in water for 24 h, showcasing the water resistivity of the sealant system. The open-air shelf stability of the sealant complex is demonstrated by the obtention of peel strength values of ∼16 ppi when triggering the curing reaction even after being exposed 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 a jobsite. These force-triggered biobased sealants for prefabricated buildings can result in lower installation time and cost and better performance than tapes and caulks at the jobsite.

biobased↗