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DOE OSTI2026

Molecular dynamics based study on the effects of cation size on the local structure and diffusion in polymerized ionic liquids

We have used coarse-grained molecular dynamics simulations to understand the effect of cation size on ion diffusion in polymerized ionic liquids at temperatures well above the glass transition temperature of the polymers. We investigated dependencies of the diffusion constant on the cation radius and static dielectric constant and interpreted these results in terms of underlying structural changes, and decoupling phenomenon. We have found non-monotonic effects of the cation radius on the diffusion constant, with a maximum at an intermediate radius resulting from two different size dependent effects. Changes in the radial distribution functions characterizing spatial distribution of cations with respect to anions result in a monotonic increase in the coordination number. This yields an increase in the effective interaction energy as a function of cation radius, which can explain the decrease in the diffusion constant. This increase is counteracted at small cation radii by a corresponding increase in decoupling of cation and anion dynamics. In addition, the diffusion constant is found to increase on increasing the static dielectric constant for all radii of the cations. These results highlight the significant role of decoupling in designing polymerized ionic liquids with an enhanced diffusion constant of cations.

Gillespie, Colin [ORNL] (ORCID:0000000320287080)↗

DOE OSTI2024

Pressure-induced polyamorphic transition in CaA l 2 O 4 glass

In situ high-pressure ultrasonic velocity measurements of CaAl 2 O 4 glass reveal abrupt irreversible discontinuities in the elastic wave velocities at ~8–10 GPa. Total structure factor and pair distribution functions measured by synchrotron x-ray diffraction show a rapid change in the intermediate range structure attributed to a rearrangement of calcium ions over this narrow pressure region. Atomistic models obtained from molecular dynamics simulations reveal that this intermediate range structure is explained by a transition of Ca–O void radius distribution from a bimodal distribution with peaks at ~2.1 and ~2.4 Å to a single distribution centered at ~2.1 Å. Further, these abrupt structural changes involving the rapid increase in elastic wave velocity are markedly different to the continuous transformations observed in conventional network-forming glasses, such as SiO 2 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Anomalous temperature dependence of elastic limit in metallic glasses

Abstract Understanding the atomistic mechanisms of inelastic deformation in metallic glasses (MGs) remains challenging due to their amorphous structure, where local carriers of plasticity cannot be easily defined. Using molecular dynamics (MD) simulations, we analyzed the onset of inelastic deformation in CuZr MGs, specifically the temperature dependence of the elastic limit, in terms of localized shear transformation (ST) events. We find that although the ST events initiate at lower strain with increasing temperature, the elastic limit increases with temperature in certain temperature ranges. We explain this anomalous behavior through the framework of an energy-strain landscape (ESL) constructed from high-throughput strain-dependent energy barrier calculations for the ST events identified in the MD simulations. The ESL reveals that the anomalous behavior is caused by the transition of ST events from irreversible to reversible with increasing temperature. An analytical formulation is developed to predict this transition and the temperature dependence of the elastic limit.

36 MATERIALS SCIENCE↗

DOE OSTI2021

A Circularity Assessment for Silicon Solar Panels Based on Dynamic Material Flow Analysis: Preprint

Solar photovoltaics (PV) are the fastest growing renewable energy technology for clean, inexpensive, and sustainable electricity generation. Along with numerous technical roadmaps to improve system cost, performance and reliability, the PV industry should also plan to handle large volumes of silicon panel waste, which is initially estimated to be ~13 million metric tons (MT) by 2050 in the U.S. alone. Understanding the magnitude of material needs and how material flows throughout the PV panel life cycle could respond to design, operational and different end-of-life (EOL) circular pathways will help transition into a circular, resource-conserving economy. Herein, we introduce a dynamic material flow analysis (DMFA) framework based on electricity generation to quantify time-series stocks and flows of bulk PV materials (e.g., solar glass and aluminum frames) throughout the life cycles of utility-scale silicon PV systems in the U.S. in the period 2000-2100. We apply the model to a range of scenarios to understand how material demands depend on selected PV-related parameters, different material circularity strategies, and recent module design trends (e.g., bifacial, frameless). We found that float glass and aluminum in PV installations would likely reach 100 million MT and 12 million MT by 2100, respectively, in the baseline scenario. The most influential parameters for PV installation and subsequent waste reduction are found to be module lifetime, module efficiency, annual degradation, and material reduction. Module recycling and component remanufacturing were found to be the most effective material circularity strategies for waste minimization. Panel reuse has negligible savings on waste under current module efficiencies compared to replacements with newer generations with higher efficiency. Ongoing trends to produce larger power frameless modules could save 10 million MT of glass and ~9 million MT of aluminum. Our results enable advanced planning for future materials needs and provide insight into potential opportunities to minimize waste.

circular economy↗

DOE OSTI2021

Neural network potential for Zr–Rh system by machine learning

Zr–Rh metallic glass has enabled its many applications in vehicle parts, sports equipment and so on due to its outstanding performance in mechanical property, but the knowledge of the microstructure determining the superb mechanical property remains yet insufficient. Here, we develop a deep neural network potential of Zr–Rh system by using machine learning, which breaks the dilemma between the accuracy and efficiency in molecular dynamics simulations, and greatly improves the simulation scale in both space and time. Here, the results show that the structural features obtained from the neural network method are in good agreement with the cases in ab initio molecular dynamics simulations. Furthermore, we build a large model of 5400 atoms to explore the influences of simulated size and cooling rate on the melt-quenching process of Zr 77 Rh 23 . Our study lays a foundation for exploring the complex structures in amorphous Zr 77 Rh 23 , which is of great significance for the design and practical application.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

A Circularity Assessment for Silicon Solar Panels Based on Dynamic Material Flow Analysis

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Facile Measurement of the Rotation of a Single Optically Trapped Nanoparticle Using the Diagonal Ratio of a Quadrant Photodiode

Optical tweezers are a powerful tool for exploring physical properties of particles in various environments through analysis of their dynamics in a trapping potential. Analysis of the trapped particle's position is often done using interferometric back-focal-plane detection microscopy in which interference between the trapping laser and the light interacting with the trapped particle is projected on a quadrant photo-diode (QPD). The QPD measurements are almost universally the voltage ratios between the transverse components of the detector (left/right; up/down) that are calibrated to ascertain particle positions and orientations (i.e., rotation). In this paper, we demonstrate how measuring the diagonal ratio of the QPD allows tracking the spinning and orbital motion of optically trapped objects with enhanced sensitivity compared to the conventional transverse ratio and reveals additional information about particle dynamics. The diagonal ratio "balances" the signal from opposite sides of the QPD, allowing common mode noise reduction and increased measurement sensitivity of the rotating nanospheres at frequencies from below 200 Hz to above 15 kHz. We show that the variability in particle rotation rates is due to slight differences in the aspect ratio of the nanoparticles. We also measure in situ a gradual acceleration in the spinning frequency of trapped nanoparticles due to photothermal shedding of surface ligands and the resulting decrease of rotational friction in solution. The accelerating particles spin at rates exceeding 30 kHz and are eventually "optically printed" onto the glass coverslip on top of the liquid cell enclosure. The diagonal ratio is a simple, readily available, and powerful enabler for measuring rotational dynamics with a 5-fold sensitivity increase over conventional QPD measurements. This affords opportunities for controlling the orientational dynamics of trapped nanoparticles, which is crucial for various applications, including nanoscale mechanical motors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Machine learning prediction of glass transition temperature of conjugated polymers from chemical structure

Predicting the glass transition temperature (T g ) is of critical importance as it governs the thermomechanical performance of conjugated polymers (CPs). Here, we report a predictive modeling framework to predict T g of CPs through the integration of machine learning (ML), molecular dynamics (MD) simulations, and experiments. With 154 T g data collected, an ML model is developed by taking simplified “geometry” of six chemical building blocks as molecular features, where side-chain fraction, isolated rings, fused rings, and bridged rings features are identified as the dominant ones for T g . MD simulations further unravel the fundamental roles of those chemical building blocks in dynamical heterogeneity and local mobility of CPs at a molecular level. The developed ML model is demonstrated for its capability of predicting T g of several new high-performance solar cell materials to a good approximation. The established predictive framework facilitates the design and prediction of T g of complex CPs, paving the way for addressing device stability issues that have hampered the field from developing stable organic electronics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1973

Ar-40/Ar-36 variations in Apollo 15 and 16 regolith

Values of Ar-40/Ar-36 have been determined for a large number of Apollo 15 and Apollo 16 fines, including samples from a range of depths in the Apollo 15 and 16 deep drill cores. Most of the Ar-40 in these samples is 'excess Ar-40' in that it has not been produced by in situ decay of K. Values of Ar-40/Ar-36 range from 0.74 to 4.35 and demonstrate that the regolith is not well mixed over depths of several cm or over surface distances greater than about 100 m. However, fines collected over surface distances of less than a few tens of meters tend to possess similar ratios. Values of Ar-40/Ar-36 in the Apollo 15 drill core increase with depth by nearly a factor of four (0.74 to 2.86) in the 0 to 80 cm depth range, then decrease for greater depths. Values of Ar-40/Ar-36 in the Apollo 16 drill core are nearly constant at about 1.3, except for the deepest sample analyzed (about 2.7). Concentrations of glass-bonded agglutinate particles in the fines tend to correlate with lower Ar-40/Ar-36, and may indicate that dynamic regolith processes also affect the trapped Ar-40/Ar-36.

Bogard, D. D.↗

NASA NTRS1974

Surfaces and interfaces of glass and ceramics; Proceedings of the International Symposium on Special Topics in Ceramics, Alfred University, Alfred, N.Y., August 27-29, 1973

The characterization of surfaces and interfaces is considered along with the infrared spectra of several N-containing compounds absorbed on montmorillonites, applications of surface characterization techniques to glasses, the observation of electronic spectra in glass and ceramic surfaces, a method for determining the preferred orientation of crystallites normal to a surface, and the friction and wear behavior of glasses and ceramics. Attention is given to the wear behavior of cast surface composites, an experimental investigation of the dynamic and thermal characteristics of the ceramic stock removal process, a dynamic elastic model of ceramic stock removal, and the structure and properties of solid surfaces. Individual items are announced in this issue.

Frechette, V. D.↗

NASA NTRS1988

A semi-empirical approach for the chemoviscosity modeling of reactive resin system

A new analytical model for simulating chemoviscosity of a thermosetting resin is presented. The model is developed on the basis of the Williams-Landel-Ferry (WLF, 1955) polymer rheology theory for the thermoplastic materials, which was modified to account for the factor of reaction time by introducing a relationship between the glass transition temperature and the degree of cure of the resin system. Theoretical predictions of the chemoviscosity profiles under dynamic curing conditions are shown to compare favorably with the experimental data obtained on the Hercules 3501-6 resin system cured under seven isothermal conditions.

Hou, T. H.↗

NASA NTRS1993

New technologies for UV detectors

Several technologies are currently being developed, leading to substantial improvements in the performance of UV detectors or significant reductions in power or weight. Four technologies discussed are (1) thin-film coatings to enhance the UV sensitivity of CCD's, (2) highly innovative magnet assemblies that dramatically reduce weight and result in virtually no external flux, (3) new techniques for curving microchannel plates (MCP's) so that single plates can be used to prevent ion feedback and present highly localized charge clouds to an anode structure, and (4) high-performance alternatives to glass-based MCP's. In item (2), for example, very robust magnets are made out of rare earth materials such as samarium cobalt, and cladding magnets are employed to prevent flux from escaping from the detector into the external environment. These new ultralight magnet assemblies are able to create strong, exceptionally uniform magnetic fields for image intensification and focusing of photoelectrons. The principle advantage of such detectors is the quantum efficiencies of 70-80 percent obtained throughout ultraviolet wavelengths (900-2000 A), the highest of any device. Despite the improvements achieved under item (3), high-performance alternatives to conventional glass-based MCP's potentially offer three distinct new advantages that include (1) a 30-100-fold improvement in dynamic range resulting in correspondingly higher signal-to-noise ratios, (2) the use of pure dielectric and semiconductor materials that will not outgas contaminants that eventually destroy photocathodes, and (3) channels that have constant spacing providing long-ranged order since the plates are made using photolithography techniques from the semiconductor industry. The manufacturers of these advanced-technology MCP's, however, are a couple of years away from actually producing a functioning image intensifier. In contrast to the use of CCD's for optical, ground based observations, there is no single detector technology in the ultraviolet that dominates or is as universally suitable for all applications. Thus, several technological problems, recent advances, and the impact that these new enabling technologies represent for UV applications are addressed.

Joseph, C. L.↗

NASA NTRSDate not supplied

A Simulation Architecture for Air Traffic Over Urban Environments Supporting Autonomy Research in Advanced Air Mobility

NASA is conducting investigations into Advanced Air Mobility (AAM) concepts, aircraft, and operations. One of the most challenging scenarios for AAM will be enabling safe routine access into densely populated urban centers. To address challenges in the urban environment, a moderately high-fidelity simulation capability is needed to investigate AAM flight operations over a regional area for the development and evaluation of autonomy technologies. This paper describes a system to simulate flight operations around regions such as the San Francisco-Oakland Bay area at a moderately-high scale (10's-100's of flights) that incorporates detailed vehicle models and control necessary to support research in airborne autonomy. The flight vehicle utilizes NASA AAM concept vehicle dynamics integrated with a custom flight management system and flight control system to accurately simulate all phases of flight. Glass cockpit displays have been developed for monitoring aircraft operation over a detailed simulated urban environment. Simulation models have been integrated to simulate air and ground-based sensors, such as radar and LIDAR. The commercial X-Plane software package is used as a rendering engine to mimic vision-based sensors (such as onboard and ground-based cameras) at various times of day and in various weather conditions over a relatively detailed graphical model of the city. The paper presents a detailed illustration of the simulation and software architecture used for traffic over this urban region. This system is enabling the evaluation of NASA research concepts in autonomy for urban AAM operations on the path toward aircraft flight test evaluation.

Keerthana Kannan↗

DOE OSTI2020

Deep Eutectic Solvents: A Review of Fundamentals and Applications

Deep eutectic solvents (DESs) are an emerging class of mixtures characterized by significant depressions in melting points compared to those of the neat constituent components. These green materials are promising for applications as inexpensive ’designer’ solvents exhibiting a host of tunable physicochemical properties. Here, a detailed review of the current literature reveals the lack of predictive understanding of the microscopic mechanisms that govern the structure-property relationships in this class of solvents. Complex hydrogen bonding behavior is postulated as the root cause of their melt-ing point depressions and physicochemical properties; to understand these hydrogen bonded networks, it is imperative to study these systems as dynamic entities using both simulations and experiments. This review emphasizes recent research efforts in order to elucidate the next steps needed to develop a fundamental framework for understanding DESs. It covers recent developments in DES research, frames outstanding scientific questions, and identifies gainful research thrusts that would advance the field towards predictive models and fundamental understanding of these solvents.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2002

New Method Developed to Measure Contact Angles of a Sessile Drop

The spreading of an evaporating liquid on a solid surface occurs in many practical processes and is of importance in a number of practical situations such as painting, textile dyeing, coating, gluing, and thermal engineering. Typical processes involving heat transfer where the contact angle plays an important role are film cooling, boiling, and the heat transfer through heat pipes. The biological phenomenon of cell spreading also is analogous to a drop spreading (ref. 1). In the study of spreading, the dynamic contact angle describes the interfacial properties on solid substrates and, therefore, has been studied by physicists and fluid mechanics investigators. The dynamic contact angle of a spreading nonvolatile liquid drop provides a simple tool in the study of the free-boundary problem, but the study of the spreading of a volatile liquid drop is of more practical interest because the evaporation of common liquids is inevitable in practical processes. The most common method to measure the contact angle, the contact radius, and the height of a sessile drop on a solid surface is to view the drop from its edge through an optical microscope. However, this method gives only local information in the view direction. Zhang and Yang (ref. 2) developed a laser shadowgraphy method to investigate the evaporation of sessile drop on a glass plate. As described here, Zhang and Chao (refs. 3 and 4) improved the method and suggested a new optical arrangement to measure the dynamic contact angle and the instant evaporation rate of a sessile drop with much higher accuracy (less than 1 percent). With this method, any fluid motion in the evaporating drop can be visualized through shadowgraphy without using a tracer, which often affects the field under investigation.

Chao, David F.↗

DOE OSTI2022

Thermoplasticity of metallic glasses: Processing and applications

Owing to their extremely low shear viscosity and fragility, bulk metallic glasses (BMGs) are envisioned as new net-shaping material replacing conventionally used crystalline metals for various applications. The first part of this review describes the general technique and kinetics of thermoplastic forming. The second part elaborates on the thermal processing capability of metallic glasses from atomic- to meter-scale. The micro-/nano-structure obtained after various quenching rates followed by temperature, time and heating rate dependent thermoplastic forming is described in the third section. The deformation behavior and flow kinetics of BMGs in terms of composition, mold features, and applied conditions are elaborated in the fourth section. The variation of volume and enthalpy at the supercooled liquid region, strength retention of metallic glasses compared to other conventional metals and alloys, and kinetics of liquid fragility are given in the fifth section. Finite element modeling and molecular dynamics simulations of high-temperature deformation in BMGs are presented in the sixth part. Finally, thermally-formed BMGs used for different applications, including energy, biomedical and micro-optics, are presented in the final part. Altogether, this review provides an overview of shaping capabilities and modifications in the macro-scale properties and short-to-medium range order of BMGs upon thermoplastic forming.

36 MATERIALS SCIENCE↗

NASA NTRSDate not supplied

Evaluation of Precision Landing Performance Using A Generalized Aerospace Simulation in Simulink Framework

NASA’s science and exploration goals to return to the Moon and beyond will need to perform precision landings to place humans and cargo supplies near places of scientific interest, surface resources, or pre-established basecamps. With the maturation of new navigation technology, such as terrain relative navigation, precision landing is now feasible, enabling new exploration sites, such as the lunar poles. However, verification of precision landing performance becomes crucial since not reaching the designated landing site would have a high risk of loss of mission. Therefore, having a high-fidelity simulation platform to evaluate six degrees of freedom vehicle performance during high-risk phases of flight such landing is a fundamental part of the system verification and risk reduction. The NASA Marshall Space Flight Center has developed the GeneraLized Aerospace Simulation in Simulink® (GLASS) tool which incorporates guidance, navigation, and control algorithms, as well as vehicle and environmental models, such as gravity, vehicle mass properties, navigation sensors, propulsion, and terrain models. GLASS uses the MathWorks® Simulink® environment which provides a model-based design framework that allows the incorporation of vehicle models in a modular architecture. The Simulink® environment provides seamless integration with all the MathWorks® capabilities and toolboxes, such as control design toolboxes and Simscape™ Multibody™ dynamics toolbox. The MathWorks® environment also allows for guidance, navigation, and control algorithms to be auto coded in C language, enabling quick software and hardware in the loop testing. This paper provides an overview of GLASS capabilities for analyzing precision landing performance, including navigation trades applied to a NASA human lander reference design architecture.

Guidance↗

DOE OSTI2021

Three-dimensional atomic packing in amorphous solids with liquid-like structure

Liquids and solids are two fundamental states of matter. However, our understanding of their three-dimensional atomic structure is mostly based on physical models. Here we use atomic electron tomography to experimentally determine the three-dimensional atomic positions of monatomic amorphous solids, namely a Ta thin film and two Pd nanoparticles. We observe that pentagonal bipyramids are the most abundant atomic motifs in these amorphous materials. Instead of forming icosahedra, the majority of pentagonal bipyramids arrange into pentagonal bipyramid networks with medium-range order. Molecular dynamics simulations further reveal that pentagonal bipyramid networks are prevalent in monatomic metallic liquids, which rapidly grow in size and form more icosahedra during the quench from the liquid to the glass state. Furthermore, these results expand our understanding of the atomic structures of amorphous solids and will encourage future studies on amorphous–crystalline phase and glass transitions in non-crystalline materials with three-dimensional atomic resolution.

36 MATERIALS SCIENCE↗