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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 1,621 records · Page 90
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Computational insights into the interaction of water with the UiO-66 metal–organic framework and its functionalized derivatives

The UiO-66 metal–organic framework (MOF) has been identified as a promising hydrophilic material for water harvesting. Recent studies show that its water uptake ability at low relative humidity (RH) can be improved by incorporating hydrophilic functional groups into the framework. In this work, we provide computational insights into the adsorption of water in UiO-66 and its functionalized derivatives to reveal the role played by different adsorption sites and functional groups in the adsorption mechanism. We started by developing molecular models for UiO-66, UiO-66-NH 2 , UiO-66-OH, and UiO-66-(OH) 2 compatible with the MB-pol data-driven many-body potential of water. We then benchmarked these models against ab initio data. Here we used these models to perform molecular dynamics simulations and calculate radial distribution functions, IR spectra, and two-dimensional density distribution maps for water in the MOFs. These results consistently show that the μ 3 -OH sites are the preferential interaction sites for water in UiO-66 and all its variants, and the formation of localised water clusters inside the octahedral pores is responsible for the abrupt step in the experimental adsorption isotherms. Furthermore, the presence of functional groups in the framework allows water to cluster in the octahedral pores at lower RH, thus making the MOF a more efficient water harvester. Overall, this study provides molecular-level insights into the pore filling process of UiO-66 and its functionalized derivatives, which are needed for the design of efficient water harvesting materials based on MOFs.

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

Ultrafast visualization of incipient plasticity in dynamically compressed matter

Plasticity is ubiquitous and plays a critical role in material deformation and damage; it inherently involves the atomistic length scale and picosecond time scale. A fundamental understanding of the elastic-plastic deformation transition, in particular, incipient plasticity, has been a grand challenge in high-pressure and high-strain-rate environments, impeded largely by experimental limitations on spatial and temporal resolution. Here, we report femtosecond MeV electron diffraction measurements visualizing the three-dimensional (3D) response of single-crystal aluminum to the ultrafast laser-induced compression. We capture lattice transitioning from a purely elastic to a plastically relaxed state within 5 ps, after reaching an elastic limit of ~25 GPa. Our results allow the direct determination of dislocation nucleation and transport that constitute the underlying defect kinetics of incipient plasticity. Large-scale molecular dynamics simulations show good agreement with the experiment and provide an atomic-level description of the dislocation-mediated plasticity.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Amidine-Functionalized Poly(2-vinyl-4,4-dimethylazlactone) for Selective and Efficient CO 2 Fixing

Development of novel polymeric materials capable of efficient CO 2 capture and separation under ambient conditions is crucial for cost-effective and practical industrial applications. Here we report the facile synthesis of a new CO 2 -responsive polymer through post-polymerization modification of poly(2 vinyl-4,4-dimethylazlactone) (PVDMA). The reactive pendant azlactone groups of PVDMA are easily modified with 4-(N-methyltetrahydropyrimidine) benzyl alcohol (PBA) without any by-product formation. FTIR and TGA experiments show the new PBA functionalized polymer powder can reversibly capture CO 2 at room temperature and under atmospheric pressure. CO2 capture was selective, showing a high fixing efficiency even with a mixed gas system (20% CO 2 , 80% N 2 ) similar to flue gas. CO 2 release occurred at room temperature and release profiles were investigated as a function of temperature. Density Functional Theory (DFT) calculations coupled with modeling and simulation reveal the presence of two CO 2 binding sites in the PBA functionalized polymer resulting in a two-step CO 2 release at room temperature. Finally, we find that the ease of material preparation, high fixing efficiency, and robust release characteristics suggest that post-polymerization modification may be a useful route to designing new materials for CO 2 capture.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Fuel assembly shaker and truck test simulation

This study continues the modeling support of the SNL shaker table task from 2013 and includes analysis of the SNL 2014 truck test campaign. Detailed finite element models of the fuel assembly surrogate used by SNL during testing form the basis of the modeling effort. Additional analysis was performed to characterize and filter the accelerometer data collected during the SNL testing. The detailed fuel assembly finite element model was modified to improve the performance and accuracy of the original surrogate fuel assembly model in an attempt to achieve a closer agreement with the low strains measured during testing. The revised model was used to recalculate the shaker table load response from the 2013 test campaign. As it happened, the results remained comparable to the values calculated with the original fuel assembly model. From this it is concluded that the original model was suitable for the task and the improvements to the model were not able to bring the calculated strain values down to the extremely low level recorded during testing. The model needs more precision to calculate strains that are so close to zero. The truck test load case had an even lower magnitude than the shaker table case. Strain gage data from the test was compared directly to locations on the model. Truck test strains were lower than the shaker table case, but the model achieved a better relative agreement of 100-200 microstrains (or 0.0001-0.0002 mm/mm). The truck test data included a number of accelerometers at various locations on the truck bed, surrogate basket, and surrogate fuel assembly. This set of accelerometers allowed an evaluation of the dynamics of the conveyance system used in testing. It was discovered that the dynamic load transference through the conveyance has a strong frequency-range dependency. This suggests that different conveyance configurations could behave differently and transmit different magnitudes of loads to the fuel even when traveling down the same road at the same speed. It is recommended that the SNL conveyance system used in testing be characterized through modal analysis and frequency response analysis to provide context and assist in the interpretation of the strain data that was collected during the truck test campaign.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2015

Regulated Breathing Effect of Silicon Negative Electrode for Dramatically Enhanced Performance of Li-Ion Battery

Si is an attractive negative electrode material for lithium ion batteries due to its high specifi c capacity (≈3600 mAh g –1 ). However, the huge volume swelling and shrinking during cycling, which mimics a breathing effect at the material/electrode/cell level, leads to several coupled issues including fracture of Si particles, unstable solid electrolyte interphase, and low Coulombic effi ciency. In this work, the regulation of the breathing effect is reported by using Si–C yolk–shell nanocomposite which has been well-developed by other researchers. The focus is on understanding how the nanoscaled materials design impacts the mechanical and electrochemical response at electrode level. For the fi rst time, it is possible to observe one order of magnitude of reduction on breathing effect at the electrode level during cycling: the electrode thickness variation reduced down to 10%, comparing with 100% in the electrode with Si nanoparticles as active materials. The Si–C yolk–shell nanocomposite electrode exhibits excellent capacity retention and high cycle effi ciency. In situ transmission electron microscopy and fi nite element simulations consistently reveals that the dramatically enhanced performance is associated with the regulated breathing of the Si in the new composite, therefore the suppression of the overall electrode expansion.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2020

Tailoring ductile-phase toughened tungsten hierarchical microstructures for plasma-facing materials

Biological materials, such as bones, nacre, etc., have been found to show attractive and unique combinations of stiffness, strength and fracture toughness. Research has been conducted in various engineering areas to mimic the naturally hierarchical microstructures or nanostructures of these materials to produce materials with optimum stiffness, high strength and fracture toughness for their intended structural applications. In the same objective, this work applies a multiscale microstructural approach recently developed to investigate the deformation and fracture behavior of ductile phase toughened tungsten (W) materials such as tungsten-nickel/iron (W-Ni/Fe) composites that possess lamellar-like and hierarchical “brick-and-mortar” (BAM) microstructures. First, the approach is used to simulate tensile loading of W-Ni/Fe specimens cut out from hot-rolled W-Ni/Fe plates which possess lamellar-like microstructures. The finite element model of the gage section of the specimen consists of a W-Ni/Fe dual-phase microstructural domain in which the constitutive behaviors of W and Ni/Fe phases are described by an elastic-plastic damage model. The predicted material stress-strain response and crack pattern development as a function of loading are then compared to the corresponding experimental results to determine the constitutive model parameters for W and Ni/Fe. Subsequently, the model parameters are used to analyze W-Ni/Fe BAM microstructures that are artificially created to investigate the effects of microstructural features and morphologies on the composite stress-strain response, damage, and fracture patterns. The modeling shows that regular BAM microstructures that experience bridging mechanism combined with crack penetration across W-phase regions exhibit significantly higher strengths than the rather random lamellar-like microstructures. More significantly, however adjusting the brick’s length-to-height ratio, the BAM microstructure can be designed to allow a more distributed damage zone which leads to increased strength, ductility and fracture energy.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Dynamics of antiferroelectric phase transition in PbZrO 3

The dynamics of the phase transition in antiferroelectric PbZrO 3 which is a subject of a decades long debate, is examined using first-principles-based simulations. This is achieved through development of a computational approach that allows calculations of generalized complex susceptibilities at an arbitrary point of the Brillouin zone. Application of this approach to the case of PbZrO 3 predicts the temperature evolution of many of its lattice modes, some of which remain elusive or even ``invisible'' in experiments. Here, the computational data suggest that two lattice modes are primarily responsible for the antiferroelectric phase transition in this material: the one associated with oxygen octahedra tilts dynamics and the other due to lead ions antipolar vibrations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Being Scientific: Saryu Fensin: Sparking innovations in both materials science and shock physics

As an enterprising materials scientist, Saryu Fensin leverages both experiments and simulations to improve understanding of how materials behave when subjected to extreme forces. Her aim is to use the complementary techniques to design and develop innovative materials for use in extreme conditions such as stockpile-focused applications. “To certify our stockpile with confidence, we need to understand the role a material’s microstructure plays in determining its dynamic properties,” Saryu says. “I’m hoping to solve this puzzle and improve our predictive capability to model material response in extreme conditions. Achieving this kind of specific controlled functionality of materials could have a big impact on the Laboratory’s national security science mission.” Her tools include molecular dynamics, Monte Carlo methods, gas gun experiments, metallography and various microscopy techniques. She looks forward to the prospect of new capabilities that could let her "see" inside materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

A Safe Response to Renewable Energy Hazards

The International Association of Fire Fighters (IAFF) and Underwriters Laboratories, LLC (UL) in conjunction with UL Solutions initiated a joint project in 2022 under an agreement with the United States Department of Energy-Office of Energy Efficiency and Renewable Energy (DOE-EERE). This project focused on two separate and important initiatives related to energy efficiency in residential buildings. Initiative 1: Fire Performance on Energy Efficient Exterior Walls. Initiative 2: Firefighting Tactics in Residential Properties with Building Energy Storage Systems (BESS). The project’s first initiative addresses concerns surrounding new technologies with enhanced, energy-efficient exterior walls installed on residential properties. The concerns of fire rapidly traveling vertically up the exterior of these walls were examined. This addressed a growing concern from the first responder community that many times, the fires on the exterior of residential buildings have already evolved into an attic fire by the time of arrival – making it problematic to address the fire scenario. The test plan for Initiative 1 incorporated a modified version of an American Society for Testing and Materials (ASTM) test method, ASTM E2707, Standard Test Method for Determining Fire Penetration of Exterior Wall Assemblies Using a Direct Flame Impingement Exposure, as the foundation of the research. The test method involved a wall structure intended to represent retrofit construction to evaluate how fire would spread vertically or laterally. The second aspect of the UL-IAFF Project focuses on the fire service response to Residential Battery Energy Storage System (RBESS) incidents. These simulation tests were constructed in the large-scale fire test facility at UL Solutions’ Northbrook, IL campus. A baseline test was conducted that involved a test structure with no batteries—shelving units populated with standardized commodities, representing a typical garage with cellulosic and plastic contents. Three additional tests have been conducted to generate data with the contribution of energy storage system (ESS) batteries to compare fire and explosion hazards against the baseline test. Through this work, fire service tactical considerations can be explored. From the data, the team can determine 1) the visual indicators of a residential fire that has involved an RBESS (or, potentially, other large batteries) and 2) the impact of fire service-initiated ventilation of the structure on the fire conditions and explosion risks.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
NASA NTRS1984

Dynamics and control of orbiting flexible beams and platforms under the influence of solar radiation and thermal effects

Expressions for thermal deflections of uniform thin beams and plates exposed to solar heating are obtained as a function of the properties of the material and the solar incidence angle. The major effect of the solar radiation pressure interacting with the thermally deformed structure is found to give rise to disturbance moments on the structure. The thermal deformations of the structures are assumed to be within 0.1 percent of the characteristic length of the structure. With the assumed thermal deformations, the resulting uncontrolled transient responses of these geosynchronous orbiting structures to the solar radiation pressure induced disturbances are simulated. The resulting rigid modal oscillations are found to be an order of magnitude larger than for those cases previously considered in which only the solar radiation pressure effect on vibrating structures was treated. Modifications of control laws and/or the feedback gain values are considered in order to improve the transient response characteristics under the thermally induced disturbances.

Krishna, R.↗
NASA NTRS2002

Probabilistic and Possibilistic Analyses of the Strength of a Bonded Joint

The effects of uncertainties on the predicted strength of a single lap shear joint are examined. Probabilistic and possibilistic methods are used to account for uncertainties. A total of ten variables are assumed to be random, with normal distributions. Both Monte Carlo Simulation and the First Order Reliability Method are used to determine the probability of failure. Triangular membership functions with upper and lower bounds located at plus or minus three standard deviations are used to model uncertainty in the possibilistic analysis. The alpha cut (or vertex) method is used to evaluate the possibility of failure. Linear and geometrically nonlinear finite element analyses are used calculate the response of the joint; fracture in the adhesive and material strength failure in the strap are used to evaluate its strength. Although probabilistic and possibilistic analyses provide significantly more information than do conventional deterministic analyses, they are computationally expensive. A novel scaling approach is developed and used to substantially reduce the computational cost of the probabilistic and possibilistic analyses. The possibilistic approach for treating uncertainties appears to be viable during the conceptual and preliminary design stages when limited data are available and high accuracies are not needed. However, this viability is mixed with several cautions that are discussed herein.

Stroud, W. Jefferson↗
NASA NTRS2016

Strata-1: An International Space Station Experiment into Fundamental Regolith Processes in Microgravity

The Strata-1 experiment will study the evolution of asteroidal regolith through long-duration exposure of simulant materials to the microgravity environment on the International Space Station (ISS). Many asteroids feature low bulk densities, which implies high values of porosity and a mechanical structure composed of loosely bound particles, (i.e. the "rubble pile" model), a prime example of a granular medium. Even the higher-density, mechanically coherent asteroids feature a significant surface layer of loose regolith. These bodies are subjected to a variety of forces and will evolve in response to very small perturbations such as micrometeoroid impacts, planetary flybys, and the YORP effect. Our understanding of this dynamical evolution and the inter-particle forces involved would benefit from long-term observations of granular materials exposed to small vibrations in microgravity. A detailed understanding of asteroid mechanical evolution is needed in order to predict the surface characteristics of as-of-yet unvisited bodies, to understand the larger context of samples collected by missions such as OSIRIS-REx and Hayabusa 1 and 2, and to mitigate risks for both manned and unmanned missions to asteroidal bodies. Understanding regolith dynamics will inform designs of how to land and set anchors, safely sample/move material on asteroidal surfaces, process large volumes of material for in situ resource utilization (ISRU) purposes, and, in general, predict behavior of large and small particles on disturbed asteroid surfaces.

Fries, M.↗
NASA NTRSDate not supplied

Recent Advances in Discrete Crack Modeling Applied to Laminated Composites with Emphasis on: Floating Node Method, VCCT and Cohesive Zone Modeling

The present talk will provide an overview of the work performed during the Advanced Composites Project (ACP) on the development, and verification and validation of the Floating Node Method (FNM) as well as the Virtual Crack Closure Technique (VCCT) and cohesive zone modeling (CZM). The FNM is a finite element-based technique to represent crack networks. The complex nature of matrix crack-delamination interactions observed in unidirectional (UD) tape laminates suggests that a methodology such as the FNM method may be required to be able to accurately simulate damage progression in these laminates. Simulating crack onset and growth within the context of the FNM relies on techniques such as VCCT and CZM. The talk is organized to provide, via select examples, an overview of the breadth of the Verification & Validation (V&V) exercises performed during the ACP, and how these challenged the state-of-the art and guided further developments in discrete crack modeling, while helping to establish confidence in the progress made and map the challenges ahead. The performance of the VCCT and CZM individually, and in combination with the FNM can be assessed through verification exercises. These exercises typically consist of a comparison of simulation results to known numerical or analytical solutions. Verification is key to identify implementation issues and limitations that, otherwise, may remain undetected and cloud any subsequent validation efforts. Indeed, a subset of these numerical exercises led to further developments of the VCCT and the FNM method as will be illustrated. Before embarking on the subsequent validation of the framework, it is critical to have adequate characterization data. However, the testing campaign conducted revealed material responses that challenged the state-of-the-art and required further developments. The developments in CZM technology associated with the modeling of the responses of hybrid interfaces (fabric/UD) will be given as an example. Finally, the talk will conclude with a summary of the validation exercises performed under quasi-static and fatigue loadings, highlighting some of the key achievements, outstanding challenges and lessons learned.

finite elements↗
DOE OSTI2023

Broadband Photoconductive Sampling in Gallium Phosphide

Abstract Direct measurements of the electric field of light enable new observations of light–matter interactions. In the near‐infrared and visible spectral ranges, this typically relies on techniques that exploit nonlinearities in gases or solids, which limits their sensitivity. Here, a method for the detection of broadband near‐infrared fields spanning more than one octave from 110 to 220 THz based on linear absorption in a semiconductor is demonstrated. This technique, which avoids complex vacuum setups and works under ambient conditions, employs linear photoconductive sampling (LPS) in gallium phosphide. Simulations reveal that the response function of LPS is concerned with the intensity envelope of the gate field, in contrast to electro‐optic sampling, relaxing the stringent temporal requirements on the gate pulse.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Fluorescence intermittency originates from reclustering in two-dimensional organic semiconductors

Fluorescence intermittency or blinking is observed in nearly all nanoscale fluorophores. It is characterized by universal power-law distributions in on- and off-times as well as 1/f behaviour in corresponding emission power spectral densities. Blinking, previously seen in confined zero- and one-dimensional systems has recently been documented in two-dimensional reduced graphene oxide. Here we show that unexpected blinking during graphene oxide-to-reduced graphene oxide photoreduction is attributed, in large part, to the redistribution of carbon sp 2 domains. This reclustering generates fluctuations in the number/size of emissive graphenic nanoclusters wherein multiscale modelling captures essential experimental aspects of reduced graphene oxide’s absorption/emission trajectories, while simultaneously connecting them to the underlying photochemistry responsible for graphene oxide’s reduction. These simulations thus establish causality between currently unexplained, long timescale emission intermittency in a quantum mechanical fluorophore and identifiable chemical reactions that ultimately lead to switching between on and off states.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Controlled synthesis of buried delta-layers of Ag nanocrystals for near-field plasmonic effects on free surfaces

We report on the shallow synthesis by low energy ion implantation of delta-layers of Ag nanocrystals in SiO{sub 2} at few nanometers under its free surface. Transmission electron microscopy observations, ballistic simulations, and reflectance measurements are coupled to define the conditions for which the synthesis is fully controlled and when, on the contrary, this control is lost. We show that low dose implantation leads to the formation of a well-defined single plane of nanocrystals, while for larger doses, sputtering and diffusion effects limit the control of the size, position, and volume amount of these nanocrystals. This paper provides the experimental evidence of the incorporated dose saturation predicted in the literature when implanting metal ions at high doses in glass matrices. Its consequences on the particle population and the plasmonic optical response of the composite layers are carefully analyzed. We show here that this saturation phenomenon is underestimated in standard simulation predictions due to diffusion of metal atoms towards the surface and nanocrystal nucleation during the implantation process.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Radiation response of inorganic scintillators: Insights from Monte Carlo simulations

The spatial and temporal scales of hot particle thermalization in inorganic scintillators are critical factors determining the extent of second- and third-order nonlinear quenching in regions with high densities of electron-hole pairs, which, in turn, leads to the light yield nonproportionality observed, to some degree, for all inorganic scintillators. Therefore, kinetic Monte Carlo simulations were performed to calculate the distances traveled by hot electrons and holes as well as the time required for the particles to reach thermal energy following γ-ray irradiation. CsI, a common scintillator from the alkali halide class of materials, was used as a model system. Two models of quasi-particle dispersion were evaluated, namely, the effective mass approximation model and a model that relied on the group velocities of electrons and holes determined from band structure calculations. Both models predicted rapid electron-hole pair recombination over short distances (a few nanometers) as well as a significant extent of charge separation between electrons and holes that did not recombine and reached thermal energy. However, the effective mass approximation model predicted much longer electron thermalization distances and times than the group velocity model. Comparison with limited experimental data suggested that the group velocity model provided more accurate predictions. Nonetheless, both models indicated that hole thermalization is faster than electron thermalization and thus is likely to be an important factor determining the extent of third-order nonlinear quenching in high-density regions. The merits of different models of quasi-particle dispersion are also discussed.

Prange, Micah P.↗