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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 1,801 records · Page 100

Microscale mechanical modeling of deformable geomaterials with dynamic contacts based on the numerical manifold method

Abstract Micromechanical modeling of geomaterials is challenging because of the complex geometry of discontinuities and potentially large number of deformable material bodies that contact each other dynamically. In this study, we have developed a numerical approach for micromechanical analysis of deformable geomaterials with dynamic contacts. In our approach, we detect contacts among multiple blocks with arbitrary shapes, enforce different contact constraints for three different contact states of separated, bonded, and sliding, and iterate within each time step to ensure convergence of contact states. With these features, we are able to simulate the dynamic contact evolution at the microscale for realistic geomaterials having arbitrary shapes of grains and interfaces. We demonstrate the capability with several examples, including a rough fracture with different geometric surface asperity characteristics, settling of clay aggregates, compaction of a loosely packed sand, and failure of an intact marble sample. With our model, we are able to accurately analyze (1) large displacements and/or deformation, (2) the process of high stress accumulated at contact areas, (3) the failure of a mineral cemented rock samples under high stress, and (4) post-failure fragmentation. The analysis highlights the importance of accurately capturing (1) the sequential evolution of geomaterials responding to stress as motion, deformation, and high stress; (2) large geometric features outside the norms (such as large asperities and sharp corners) as such features can dominate the micromechanical behavior; and (3) different mechanical behavior between loosely packed and tightly packed granular systems.

58 GEOSCIENCES↗

Effect of indium alloying on the charge carrier dynamics of thick-shell InP/ZnSe quantum dots

In this work, thick-shell InP/ZnSe III–V/II–VI quantum dots (QDs) were synthesized with two distinct interfaces between the InP core and ZnSe shell: alloy and core/shell. Despite sharing similar optical properties in the spectral domain, these two QD systems have differing amounts of indium incorporation in the shell as determined by high-resolution energy-dispersive x-ray spectroscopy scanning transmission electron microscopy. Ultrafast fluorescence upconversion spectroscopy was used to probe the charge carrier dynamics of these two systems and shows substantial charge carrier trapping in both systems that prevents radiative recombination and reduces the photoluminescence quantum yield. The alloy and core/shell QDs show slight differences in the extent of charge carrier localization with more extensive trapping observed in the alloy nanocrystals. Despite the ability to grow a thick shell, structural defects caused by III–V/II–VI charge carrier imbalances still need to be mitigated to further improve InP QDs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Visualizing the SEI formation between lithium metal and solid-state electrolyte

The solid electrolyte interphase (SEI) is regarded as the most important factor affecting the durability of lithium-metal anode in all-solid-state batteries (ASSBs). Despite its significance, the nucleation and growth mechanism of SEI is not yet well understood. Here, we elucidate the thermodynamics and kinetics governing SEI formation at the Li|β-Li 3 PS 4 interface at the atomic scale via thermodynamic phase equilibrium analysis and machine-learning-potential-assisted molecular dynamics (MD) simulations. An accurate moment tensor potential using the machine-learning method is developed for a reactive model of Li|β-Li 3 PS 4 . This potential enabled us to perform large-scale MD simulations with the model size expanded to the experimental dimensions (~40 nm) while maintaining the same level of accuracy as density functional theory calculations. The results reveal a four-stage evolution process at the Li|β-Li 3 PS 4 interface, namely (i) fast ion diffusion, (ii) nucleation, (iii) Li 2 S growth, and (iv) stabilization. Notably, we demonstrate that the SEI can be categorized into crystalline and amorphous regions. The simulated SEI thickness, structure, and composition closely match experimental findings, validating the accuracy of the MD simulations. We further disclose the significant impact of ion diffusion kinetic limitations on the phase formation and crystallization of interfacial products. Furthermore, we shed light on the detailed potential energy (PE) distribution of lithium along the direction perpendicular to the interface. Finally, this information is crucial for better understanding interfacial ion mobility.

25 ENERGY STORAGE↗

Salt Solutions in Carbon Nanotubes: The Role of Cation-π Interactions

Understanding the structure of aqueous electrolytes at interfaces is essential for predicting and optimizing device performance for a wide variety of emerging energy and environmental technologies. In this work, we investigate the structure of two com- mon salt solutions, NaCl and KCl, at a hydrophobic interface within narrow carbon nanotubes (CNTs). Using a combination of first-principles and classical molecular dynamics simulations in conjunction with molecular orbital analysis, we find that the solvation structure of the cations in the CNTs can deviate substantially from the conventional weakly interacting hydrophobic picture. Instead, interactions between solvated ions and π-orbitals of the CNTs are found to play a critically important role. Specifically, the ion solvation structure is ultimately determined by a complex interplay between cation- interactions and the intrinsic flexibility of the solvation shell. In the case of K + , these effects result in an unusually strong propensity to partially desolvate and reside closer to the carbon wall than both Na + and Cl - , in sharp contrast to the known ion ordering at the water-vapor interface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A split-step method to include electron–electron collisions via Monte Carlo in multiple rate equation simulations

A split-step numerical method for calculating ultrafast free-electron dynamics in dielectrics is introduced. The two split steps, independently programmed in C++11 and FORTRAN 2003, are interfaced via the presented open source wrapper. The first step solves a deterministic extended multi-rate equation for the ionization, electron–phonon collisions, and single photon absorption by free-carriers. The second step is stochastic and models electron–electron collisions using Monte-Carlo techniques. This combination of deterministic and stochastic approaches is a unique and efficient method of calculating the nonlinear dynamics of 3D materials exposed to high intensity ultrashort pulses. Results from simulations solving the proposed model demonstrate how electron–electron scattering relaxes the non-equilibrium electron distribution on the femtosecond time scale.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

On Transients in Detached Bridgman Growth

In detached Bridgman growth, a gap exists between the growing crystal and the crucible wall. According to crystal shape stability theory, only specific gap widths will be dynamically stable. Beginning with a crystal diameter that differs from stable conditions, the transient crystal growth process is analyzed. The transient shapes are calculated assuming that the growth angle is constant. Anisotropy and dynamic contact angle effects are considered. In microgravity, dynamic stability depends only on capillary effects and is decoupled from heat transfer. However, heat transfer will influence the crystal-melt interface shape. The local angles and the crystal-melt-vapor triple junction are analyzed and the applicability of the Herring formula is discussed. A potential microgravity experiment is proposed which would enhance our understanding of the detached growth dynamic stability problem.

Mazuruk, K.↗

Influence of Combined Whole-Body Vibration Plus G-Loading on Visual Performance

Recent engineering analyses of the integrated Ares-Orion stack show that vibration levels for Orion crews have the potential to be much higher than those experienced in Gemini, Apollo, and Shuttle vehicles. Of particular concern to the Constellation Program (CxP) is the 12 Hz thrust oscillation (TO) that the Ares-I rocket develops during the final ~20 seconds preceding first-stage separation, at maximum G-loading. While the structural-dynamic mitigations being considered can assure that vibration due to TO is reduced to below the CxP crew health limit, it remains to be determined how far below this limit vibration must be reduced to enable effective crew performance during launch. Moreover, this "performance" vibration limit will inform the operations concepts (and crew-system interface designs) for this critical phase of flight. While Gemini and Apollo studies provide preliminary guidance, the data supporting the historical limits were obtained using less advanced interface technologies and very different operations concepts. In this study, supported by the Exploration Systems Mission Directorate (ESMD) Human Research Program, we investigated display readability-a fundamental prerequisite for any interaction with electronic crew-vehicle interfaces-while observers were subjected to 12 Hz vibration superimposed on the 3.8 G loading expected for the TO period of ascent. Two age-matched groups of participants (16 general population and 13 Crew Office) performed a numerical display reading task while undergoing sustained 3.8 G loading and whole-body vibration at 0, 0.15, 0.3, 0.5, and 0.7 g in the eyeballs in/out (x-axis) direction. The time-constrained reading task used an Orion-like display with 10- and 14-pt non-proportional sans-serif fonts, and was designed to emulate the visual acquisition and processing essential for crew system monitoring. Compared to the no-vibration baseline, we found no significant effect of vibration at 0.15 and 0.3 g on task error rates (ER) or response times (RT). Significant degradations in both ER and RT, however, were observed at 0.5 and 0.7 g for 10-pt, and at 0.7 g for 14-pt font displays. These objective performance measures were mirrored by participants' subjective ratings. Interestingly, we found that the impact of vibration on ER increased with distance from the center of the display, but only for vertical displacements. Furthermore, no significant ER or RT aftereffects were detected immediately following vibration, regardless of amplitude. Lastly, given that our reading task required no specialized spaceflight expertise, our finding that effects were not statistically distinct between our two groups is not surprising. The results from this empirical study provide initial guidance for evaluating the display readability trade-space between text-font size and vibration amplitude. However, the outcome of this work should be considered preliminary in nature for a number of reasons: 1. The single 12 Hz x-axis vibration employed was based on earlier load-cycle models of the induced TO environment at the end of Ares-I first stage flight. Recent analyses of TO mitigation designs suggest that significant concurrent off-axis vibration may also occur. 2. The shirtsleeve environment in which we tested fails to capture the full kinematic and dynamic complexity of the physical interface between crewmember and the still-to-bematured helmet-suit-seat designs, and the impact these will have for vibration transmission and consequent performance. 3. By examining performance in this reading and number processing task, we are only assessing readability, a first and necessary step that in itself does not directly address the performance of more sophisticated operational tasks such as vehicle-health monitoring or manual control of the vehicle.

readability↗

PROPERTIES AND MODELING OF UNRESOLVED FINE STRUCTURE LOOPS OBSERVED IN THE SOLAR TRANSITION REGION BY IRIS

Recent observations from the Interface Region Imaging Spectrograph ( IRIS ) have discovered a new class of numerous low-lying dynamic loop structures, and it has been argued that they are the long-postulated unresolved fine structures (UFSs) that dominate the emission of the solar transition region. In this letter, we combine IRIS measurements of the properties of a sample of 108 UFSs (intensities, lengths, widths, lifetimes) with one-dimensional non-equilibrium ionization simulations, using the HYDRAD hydrodynamic model to examine whether the UFSs are now truly spatially resolved in the sense of being individual structures rather than being composed of multiple magnetic threads. We find that a simulation of an impulsively heated single strand can reproduce most of the observed properties, suggesting that the UFSs may be resolved, and the distribution of UFS widths implies that they are structured on a spatial scale of 133 km on average. Spatial scales of a few hundred kilometers appear to be typical for a range of chromospheric and coronal structures, and we conjecture that this could be an important clue for understanding the coronal heating process.

79 ASTRONOMY AND ASTROPHYSICS↗

Electrokinetic comparison of CaF 2 and AgCl from a MDS perspective

CaF 2 has limited electrokinetic sensitivity to fluoride ions in solution and the positive CaF 2 surface charge is not reversed at high fluoride ion concentration. Similar insensitivity of surface charge to high fluoride ion concentration has been observed for other alkali and alkaline earth fluoride salts. On the contrary, chloride ions act as potential determining ions for AgCl and reverse the surface charge, as expected. FTIR-IRS results indicate that the AgCl/water interface has a water structure-breaking tendency, whereas the CaF 2 /water interface has a structure-making tendency. Here, it is speculated that the strong hydrogen bonding between fluoride ions and water prevents the accommodation of excess fluoride ions at surface lattice sites of fluorite, and therefore explains the low sensitivity of the fluorite surface charge sign and magnitude to fluoride ion concentration. However, this speculation has not been examined at the molecular level and is evaluated by molecular dynamics simulations (MDS) in the research presented in this paper. Higher hydrogen bond density at the CaF 2 mineral/water interface confirms that the water structure has stronger hydrogen bonding at both the CaF 2 mineral surface and with the F - ion in solution. In this way, the interaction of the F - ion with the CaF 2 surface is inhibited.

36 MATERIALS SCIENCE↗

Causal interaction in high frequency turbulence at the biosphere–atmosphere interface: Structure–function coupling

At the biosphere–atmosphere interface, nonlinear interdependencies among components of an ecohydrological complex system can be inferred using multivariate high frequency time series observations. Information flow among these interacting variables allows us to represent the causal dependencies in the form of a directed acyclic graph (DAG). Here, we use high frequency multivariate data at 10 Hz from an eddy covariance instrument located at 25 m above agricultural land in the Midwestern US to quantify the evolutionary dynamics of this complex system using a sequence of DAGs by examining the structural dependency of information flow and the associated functional response. We investigate whether functional differences correspond to structural differences or if there are no functional variations despite the structural differences. We base our analysis on the hypothesis that causal dependencies are instigated through information flow, and the resulting interactions sustain the dynamics and its functionality. To test our hypothesis, we build upon causal structure analysis in the companion paper to characterize the information flow in similarly clustered DAGs from 3-min non-overlapping contiguous windows in the observational data. We characterize functionality as the nature of interactions as discerned through redundant, unique, and synergistic components of information flow. Through this analysis, we find that in turbulence at the biosphere–atmosphere interface, the variables that control the dynamic character of the atmosphere as well as the thermodynamics are driven by non-local conditions, while the scalar transport associated with CO and H 2 O is mainly driven by short-term local conditions.

58 GEOSCIENCES↗

Surface Hydration and Hydroxyl Configurations of Gibbsite and Boehmite Nanoplates

Discontinuation of the bulk structure at the interface between metal oxide particles and water leads to altered bonding characteristics and unique facet-dependent molecular environments. Surface hydration and consequent hydroxylation adds further complexity to the interface, details that for metal (oxy)hydroxides are especially difficult to isolate from the background signal of bulk structural hydroxyls. Here we probe for the first time the hydroxylation and hydration structures on basal surfaces of gibbsite (?-Al(OH)3) and boehmite (?-AlOOH) nanoplates at ambient conditions, using the interface-sensitive technique vibrational sum frequency generation spectroscopy (VSFG). Hydroxyl stretching modes at the interfaces with adsorbed water layers compared directly to Raman and infrared bulk modes show that while gibbsite surface frequencies were sharp and nearly identical to those in the bulk, boehmite surface hydroxyls displayed a very different broad spectrum of states. Ab initio molecular dynamics simulations of both basal surfaces with and without hydration waters reveal that gibbsite surface hydroxyls interact only weakly with overlying hydration waters remaining essentially unperturbed, whereasthose on boehmite can interact more strongly facilitated by higher configurational degrees of freedom at the interface. The findings clearly unveil substantial differences in the hydrated interfacial dynamics of these two otherwise similar materials, with implications for their interfacial chemistry and wettability.

Sassi, Michel JPC↗

Acoustic Mismatch Model for Thermal Contact Conductance of Van Der Waals Contacts Under Static Force

We report that Van der Waals interfaces play a major role in technology today. Thermal transport in material systems with van der Waals interfaces is mainly limited by the contact conductance. Although the effects of static force, such as pressure or the electrostatic part of hydrogen bonds, on the thermal contact conductance of van der Waals interfaces have been examined in a few studies, the focus was either on numerical simulation using techniques such as molecular dynamics or on experimental investigation. In this article, an analytical model of thermal contact conductance that accounts for the effects of static force and adhesion energy is presented. The application of static forces is found to cause a decrease in the intermolecular distance, which leads to increased interatomic forces across the interfaces and thus higher thermal conductance. The model is in good agreement with experimental data on the effect of pressure on thermal conductance collected by Gotsmann and Lantz (Nature Materials, Vol. 12, p. 59–65, 2012).

36 MATERIALS SCIENCE↗

Modeling Water Vapor Transport at Liquid/Membrane Interfaces for Applications in Liquid Desiccant Air Conditioners (CRADA CRD-17-679 Final Report)

Conventional compressor-based cooling has undergone incremental changes over the past 100 years. Further improvements in efficiency require evermore complex systems, especially under humid conditions. Meso-porous membranes offer unique opportunities for efficient humidity control in buildings using an absorbent desiccant solution, but membranes are not designed or optimized for this purpose. This project will use molecular dynamic simulations to determine optimal membrane properties for these air conditioning applications, focusing on the membrane properties at the membrane/liquid/air interface. Optimal membrane designs will enable smaller, more durable, and less expensive designs of these membrane air conditioning systems.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Dynamic stability of active sites in hydr(oxy)oxides for the oxygen evolution reaction

The poor activity and stability of electrode materials for the oxygen evolution reaction are the main bottlenecks in the water-splitting reaction for H 2 production. In this work, by studying the activity–stability trends for the oxygen evolution reaction on conductive M 1 O x H y , Fe–M 1 O x H y and Fe–M 1 M 2 O x H y hydr(oxy)oxide clusters (M 1 = Ni, Co, Fe; M 2 = Mn, Co, Cu), we show that balancing the rates of Fe dissolution and redeposition over a MO x H y host establishes dynamically stable Fe active sites. Together with tuning the Fe content of the electrolyte, the strong interaction of Fe with the MO x H y host is the key to controlling the average number of Fe active sites present at the solid/liquid interface. We suggest that the Fe–M adsorption energy can therefore serve as a reaction descriptor that unifies oxygen evolution reaction catalysis on 3 d transition-metal hydr(oxy)oxides in alkaline media. Thus, the introduction of dynamically stable active sites extends the design rules for creating active and stable interfaces.

36 MATERIALS SCIENCE↗

Observing Chemical and Morphological Changes in a Cu@TiO x Core@Shell Catalyst: Impact of Reversible Metal-Oxide Interactions on CO 2 Activation and Hydrogenation

A combination of several in-situ techniques (XRD, XAS, AP-XPS, E-TEM) was used to explore links between the structural and chemical properties of a Cu@TiO x catalyst under CO 2 hydrogenation conditions. The active phase of the catalyst involved an inverse oxide/metal configuration, but the initial core@shell motif was disrupted during the pre-treatment in H 2 . As a consequence of strong metal-support interactions, the titania shell cracked and Cu particles migrated from the core to on top of the oxide with the simultaneous formation of a Cu-Ti-O x phase. The generated Cu particles had a diameter of 20-40 nm and were decorated by small clusters of TiO x (< 5 nm in size). Results of in-situ XAS and XRD and images of E-TEM showed a very dynamic system, where the inverse oxide/metal configuration promoted the reactivity of the system towards CO 2 and H 2 . At room temperature, CO 2 oxidized the Cu nanoparticles (CO 2,gas → CO gas + O oxide ) inducing a redistribution of the TiO x clusters and big modifications in catalyst surface morphology. The generated oxide overlayer disappeared at elevated temperatures (> 180 °C) upon exposure to H 2 , producing a transient surface that was very active for the reverse water-gas shift reaction (CO 2 + H 2 → CO + H 2 O) but was not stable at 250 °C. When oxidation and reduction occurred at the same time, under a mixture of CO 2 and H 2 , the surface structure evolved toward a dynamic equilibrium that strongly depended on the temperature. Neither CO 2 nor H 2 can be considered as passive reactants. In the Cu@TiO x system, morphological changes were linked to variations in the composition of metal-oxide interfaces which were reversible with temperature or chemical environment and affected the catalytic activity of the system. Finally, the present study illustrates the dynamic nature of phenomena associated with the trapping and conversion of CO 2 .

36 MATERIALS SCIENCE↗

Effective Modulation of Interlayer Excitons in WSe 2 /WS 2 Heterostructures by Plasmon–Exciton Interaction

Effective charge transfer and carrier separation at the interface are paramount for optimizing the performance of devices based on van der Waals heterostructures. In this investigation, surface plasmons generated by gold nanoparticles are employed to modulate the photocarrier dynamics in WSe 2 /WS 2 heterostructures. The results of pump-probe measurements reveal that the efficiency of carrier transfer across the WSe 2 /WS 2 heterostructure interface can be significantly enhanced via energy transfer mechanisms mediated by gold plasmons. Moreover, the electric field engendered by the plasmonic oscillations can modulate the dipole moment of the interlayer exciton. These well-aligned excitons avoid the annihilation and the extension of the lifetime of the excitons with increased pump power is realized by screening effect. The findings presented herein offer valuable insights for the active manipulation of charge transfer and extend our understanding of the integral role played by plasmon-exciton coupling in mediating charge separation in van der Waals heterostructures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A Theoretical Solid Oxide Fuel Cell Model for System Controls and Stability Design

As the aviation industry moves towards higher efficiency electrical power generation, all electric aircraft, or zero emissions and more quiet aircraft, fuel cells are sought as the technology that can deliver on these high expectations. The Hybrid Solid Oxide Fuel Cell system combines the fuel cell with a microturbine to obtain up to 70 percent cycle efficiency, and then distributes the electrical power to the loads via a power distribution system. The challenge is to understand the dynamics of this complex multi-discipline system, and design distributed controls that take the system through its operating conditions in a stable and safe manner while maintaining the system performance. This particular system is a power generation and distribution system and the fuel cell and microturbine model fidelity should be compatible with the dynamics of the power distribution system in order to allow proper stability and distributed controls design. A novel modeling approach is proposed for the fuel cell that will allow the fuel cell and the power system to be integrated and designed for stability, distributed controls, and other interface specifications. This investigation shows that for the fuel cell, the voltage characteristic should be modeled, but in addition, conservation equation dynamics, ion diffusion, charge transfer kinetics, and the electron flow inherent impedance should also be included.

Kopasakis, George↗

Open-Source Data for MAC-POSTS: Mobility Data Analytics Center - Prediction, Optimization, and Simulation Toolkit for Transportation Systems

MAC-POSTS (Mobility Data Analytics Center - Prediction, Optimization, and Simulation toolkit for Transportation Systems) is a toolkit for dynamic transportation network modeling. Developed by the Mobility Data Analytics Center (MAC) at Carnegie Mellon University, this package implements many classic dynamic transportation network models, as well as new models proposed by MAC members. It has served as one building block for many other models and research projects. As such, this package used to be treated as an internal research project of the MAC lab, and admittedly, the code base is messy, and the interface is hard to use. However, we are working hard to make it a generally usable and useful toolkit for dynamic transportation network modeling. We would really appreciate any feedback, comments, suggestions, or criticisms.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

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