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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
NASA NTRS2016

Yield and Failure Behavior Investigated for Cross-Linked Phenolic Resins Using Molecular Dynamics

Molecular dynamics simulations were conducted to fundamentally evaluate the yield and failure behavior of cross-linked phenolic resins at temperatures below the glass transition. Yield stress was investigated at various temperatures, strain rates, and degrees of cross-linking. The onset of non-linear behavior in the cross-linked phenolic structures was caused by localized irreversible molecular rearrangements through the rotation of methylene linkers followed by the formation or annihilation of neighboring hydrogen bonds. The yield stress results, with respect to temperature and strain rate, could be fit by existing models used to describe yield behavior of amorphous glasses. The degree of cross-linking only indirectly influences the maximum yield stress through its influence on glass transition temperature (Tg), however there is a strong relationship between the degree of cross-linking and the failure mechanism. Low cross-linked samples were able to separate through void formation, whereas the highly cross-linked structures exhibited bond scission.

Molecular dynamics↗
NASA NTRS2016

Yield and Failure Behavior Investigated for Cross-linked Phenolic Resins Using Molecular Dynamics

Molecular dynamics simulations were conducted to fundamentally evaluate the yield and failure behavior of cross-linked phenolic resins at temperatures below the glass transition. Yield stress was investigated at various temperatures, strain rates, and degrees of cross-linking. The onset of non-linear behavior in the cross-linked phenolic structures was caused by localized irreversible molecular rearrangements through the rotation of methylene linkers followed by the formation or annihilation of neighboring hydrogen bonds. The yield stress results, with respect to temperature and strain rate, could be fit by existing models used to describe yield behavior of amorphous glasses. The degree of cross-linking only indirectly influences the maximum yield stress through its influence on the glass transition temperature (Tg), however there is a strong relationship between the degree of cross-linking and the failure mechanism. Low cross-linked samples were able to separate through void formation, whereas the highly cross-linked structures exhibited bond scission.

Stress-strain curves↗
DOE OSTI2026

From bulk to surface: Structure and dynamics of amorphous alumina from deep potential molecular dynamics

Understanding the atomic-scale structure and dynamics of amorphous oxide surfaces is essential for interpreting their chemical reactivity, mechanical stability, and interfacial behavior, yet direct experimental characterization remains challenging. We employ Deep Potential (DP) molecular dynamics to generate large-scale, ab initio -quality models of amorphous Al 2 O 3 bulk glasses and melt-quenched free surfaces, enabling a quantitative analysis of both structure and relaxation dynamics with statistical confidence inaccessible to direct ab initio simulation. The trained DP model reproduces experimental liquid and glass structure, captures the cooling-rate dependence of the bulk glass transition, and corrects systematic biases in the polyhedral populations predicted by widely used classical force fields. At the free surface, mass density recovers to bulk values over ~10 Å, while local coordination requires a slightly wider subsurface region to fully converge. The outermost layer is oxygen-enriched, exhibits altered polyhedral connectivity with contracted Al–O bonds, and hosts a broad population of under-coordinated motifs (notably AlO 3 and OAl 2 ) whose abundances are governed by glass stability. These under-coordinated surface motifs exhibit distinct vibrational signatures and occur as locally paired Lewis acid and Brønsted base sites consistent with bond-valence compensation, yet remain spatially dispersed rather than aggregating into extended clusters. Despite this pronounced structural heterogeneity, surface relaxation and the glass-transition temperature remain comparable to their bulk counterparts, suggesting that the disordered surface is kinetically stable once formed. Together, these results establish a molecular-level picture of amorphous alumina surfaces and demonstrate the capability of machine-learned potentials to resolve structure–property relationships in disordered oxide interfaces.

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

Quasi-elastic neutron scattering study on dynamically asymmetric polymer blends

Compatibility between polymers with different glass transition temperatures controls the thermomechanical properties of blends. This work explores the segmental dynamics of poly(methyl acrylate) (PMA) chains when they are blended with polymers of different rigidities and miscibility. Inspired by the intriguing dynamic asymmetry of chains within the interfacial layer of nanoparticles, this study aims to understand dynamic heterogeneity in dynamically asymmetric blends of PMA/poly(methyl methacrylate) (PMMA), PMA/polystyrene (PS), and PMA/poly(ethylene oxide) (PEO) using the differential scanning calorimetry (DSC) and quasi-elastic neutron scattering (QENS) measurements below and above the glass transition temperature of PMMA or PS. Further, results revealed that the segmental jump distance of PMA increased on blending due to volume enhancement. The reduced effective diffusivity of PMA in PMMA is attributed to PMMA's enhanced flexibility (lower characteristic ratio, C ∞ ) and superior interaction (lower ) when compared with the PS environment. The results demonstrate that the chain rigidity and miscibility affect the free volume, interchain cooperativity, and segmental dynamics in dynamically asymmetric blends.

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

Unleashing the potential of waste: A supercharged high-performance 3D printing resin from discarded polylactic acid

In additive manufacturing/3D printing, the limitation no longer lies in people’s imagination but in the very materials that one can print with. While the additive manufacturing process can virtually create any geometry, available applications are often limited by factors like parts’ mechanical strength, glass transition temperature, and heat deflection temperature. These factors are especially critical for polymer-based printing. Here we introduce a simple formulation derived from the aminolysis of polylactic acid (PLA) plastic waste, namely the N-lactoyl ethanolamine (N-LEA). The N-LEA is next reacted with excess methacrylic anhydride, forming a photo-crosslinkable resin for MSLA 3D printing. The resulting 3D printed part has a set of impressive properties that is unrivaled amongst engineering grade 3D printing resins on the market and research literature. The 3D printed part has an ultrahigh tensile strength of 131.7 MPa, glass transition at ~190 °C, and heat deflection temperature at 162.6 °C. Furthermore, this work demonstrates a true upcycling approach for turning PLA waste into a value-added product in a simple and efficient manner while also expanding the high-performance material portfolio available for photocuring additive manufacturing.

36 MATERIALS SCIENCE↗
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↗
NASA NTRS2004

Sensitivity Studies for In-Situ Automated Tape Placement of Thermoplastic Composites

This modeling effort seeks to improve the interlaminate bond strength of thermoplastic carbon composites produced by the in-situ automated tape placement (ATP) process. An existing high productivity model is extended to lower values of the Peclet number that correspond to the present operating conditions of the Langley ATP robot. (The Peclet number is the dimensionless ratio of inertial to diffusive heat transfer.) In sensitivity studies, all of the process and material parameters are individually varied. The model yields the corresponding variations in the effective bonding time (EBT) referred to the glass transition temperature. According to reptation theory, the interlaminate bond strength after wetting occurs is proportional to the one-fourth power of EBT. The model also computes the corresponding variations in the thermal input power (TIP) and the mass and volumetric process rates. Process studies show that a 10 percent increase in the consolidation length results in a 20 percent increase in EBT and a 5 percent increase in TIP. A surprising result is that a 10 K decrease in the tooling temperature results in a 25 percent increase in EBT and an 8 percent increase in TIP. Material studies show that a 10 K decrease in glass transition temperature results in an 8 percent increase in EBT and a 8 percent decrease in TIP. A 20 K increase in polymer degradation temperature results in a 23 percent increase in EBT with no change in TIP.

Costen, Robert C.↗
DOE OSTI2025

Anion exchange membranes based on (3-acrylamidopropyl) trimethylammonium chloride (APTA) and phenyl Acrylate: Impact of crosslinker and crosslinker content on physiochemical properties and transport behavior of acetate and formate

CO 2 reduction cells are innovative devices that convert CO 2 into valuable chemicals, such as formate (OFm - ) and acetate (OAc - ), at the cathode. One of the key challenges in these devices is the development of ion exchange membranes that enable the transport of charge carriers between electrodes while minimizing the transfer of CO 2 reduction products. This study focuses on the preparation and characterization of crosslinked anion exchange membranes (AEMs) made of phenyl acrylate (PA) and (3-acrylamidopropyl) trimethylammonium chloride (APTA), crosslinked with either poly(ethylene glycol) diacrylate (PEGDA) or N,N’-methylenebisacrylamide (MBAA). Here, the membranes are characterized to understand their physiochemical properties and corresponding transport behavior through characterization of water volume fraction, mechanical properties, ionic conductivity, ion exchange capacity, water contact angle, glass transition temperature as well as their permeability and solubility to formate and acetate. MBAA crosslinked membranes exhibit higher Young’s modulus and lower strain at break compared to PEGDA-crosslinked membranes, which is attributed to their shorter chain length. Within a series of membranes of varied comonomer content, for either PEGDA or MBAA as crosslinker, permeabilities generally follow free volume theory (increasing permeability with increasing water content where water content increases with decreasing crosslinker content). Interestingly, for membranes with different crosslinkers but analogous water volume fraction significant differences (∼2 orders of magnitude) in permeability are observed which we attribute to differences in chain mobility as characterized through the glass transition temperature.

25 ENERGY STORAGE↗
DOE OSTI2024

Multiscale Modeling of Vinyl-Addition Polynorbornenes: The Effect of Stereochemistry

Vinyl-addition polynorbornenes are candidates for designing high-performance polymers due to unique characteristics, which include a high glass transition temperature associated with a rigid backbone. Recent studies have established that the processability and properties of these polymers can be fine-tuned by using targeted substitutions. However, synthesis with different catalysts results in materials with distinct properties, potentially due to the presence of various stereoisomers that are difficult to quantify experimentally. Herein, we develop all-atom models of polynorbornene oligomers based on classical force fields and density functional theory. To establish the relationship between chemical architecture, chain conformations, and melt structure, we perform detailed molecular dynamics simulations with the fine-tuned atomistic force field and propose simpler coarse-grained descriptions to address the high molecular weight limit. All-atom simulations of oligomers suggest high glass transition temperatures in the range of 550–600 K. In the melt state (800 K), meso chains form highly rigid extended coils (C∞≈11) with amorphous structural characteristics similar to the X-ray diffraction data observed in the literature. In contrast, simulations with racemo chains predict highly helical tubular chain conformations that could promote assembly into crystalline structures.

Polymer Science↗
NASA NTRS1993

A 69 cent look at thermoplastic softening

The objectives are to demonstrate the change in mechanical properties of a thermoplastic polymer when the polymer is heated above the glass transition temperature. The instructor or student can perform this demonstration. In preparation for the demonstration, fill the flask or beaker 3/4 full with water and bring the water to a boil. First observe the initial stiffness of the toothbrush by slightly flexing it. Note that it is fairly stiff and retains its initial shape when the forces are removed. If you were to apply enough force, the toothbrush would break in a somewhat brittle fashion. Now place the toothbrush in the boiling water for 2 minutes. After the 2 minutes are up, remove the toothbrush from the boiling water with the washcloth. At this time, you will be able to bend the toothbrush easily. When it cools it will retain this bent shape. You've just demonstrated heating the polymer above the glass transition temperature, demonstrating thermoplastic softening. Instructor notes are provided.

Vanasupa, Linda S.↗
DOE OSTI2021

Exploring the Ion Solvation Environments in Solid-State Polymer Electrolytes through Free-Energy Sampling

The success of poly(ethylene oxide) (PEO) in solid-state polymer electrolytes for lithium-ion batteries is well established. Recently, in order to understand this success and to explore possible alternatives, we studied polyacetal electrolytes to deepen the understanding of the effect of the local chemical structure on ion transport. Advanced molecular dynamics techniques using newly developed, tailored interaction potentials have helped elucidate the various coordination environments of ions in these systems. In particular, the competition between cation-Anion pairing and coordination by the polymer has been explored using free-energy sampling (metadynamics). At equivalent reduced temperatures, with respect to the polymer-specific glass-Transition temperature, two-dimensional free-energy plots reveal the existence of multiple coordination environments for the lithium (Li) ions in these systems and their relative stabilities. Furthermore, we observe that the Li-ion movement in PEO follows a serial, stepwise pathway when moving from one coordination state to another, whereas this happens in a more continuous and concerted fashion in a polyacetal such as poly(1,3-dioxalane) [P(EO-MO)]. The implication is that interconversion between coordination states of the Li ions may be easier in P(EO-MO). However, the overarching observation from our free-energy analysis is that Li-ion coordination is dominated by the polymer (in either case) and contact-ion pairs are rare. We rationalize the observed higher increase in glass-Transition temperature (Tg) with salt loading in polyacetals as due to intermolecular Li-ion coordination involving multiple polymer chains, rather than just one chain for PEO-based electrolytes. This interchain coupling in the polyacetals, resulting in the higher Tg, works against any gains due to variations in Li-ion coordination that might enhance transport processes over PEO. Further research is required to overcome the interdependence between local coordination and macroscopic properties to compete with PEO electrolytes at the same absolute working temperature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Particle Size Distribution Dynamics Can Help Constrain the Phase State of Secondary Organic Aerosol

Particle phase state is a property of atmospheric aerosols that has important implications for the formation, evolution, and gas/particle partitioning of secondary organic aerosol (SOA). In this work, we use a size-resolved chemistry and microphysics model (SOM-TOMAS), updated to include an explicit treatment of particle phase state, to constrain the bulk diffusion coefficient (Db) of SOA produced from ??- pinene ozonolysis. By leveraging data from laboratory experiments performed in the absence of a seed and under dry conditions, we find that the Db for SOA can be constrained (1-7 ×10-15 cm2 s-1 in these experiments) by simultaneously reproducing the time-varying SOA mass concentrations and the evolution of the particle size distribution. Another version of our model that used the predicted SOA composition to calculate the glass transition temperature, viscosity, and, ultimately, Db (~10-15 cm2 s-1) of the SOA was able to reproduce the mass and size distribution measurements when we included oligomer formation (oligomers accounted for about a fifth of the SOA mass). Our work highlights the potential of a size resolved SOA model to constrain the particle phase state of SOA by utilizing historical measurements of the evolution of the particle size distribution.

He, Yicong↗
NASA NTRS1978

Preparation of amorphous ferromagnetic materials through containerless solidification

The work reported herein consists of: (1) the ground based experiments; (2) the analysis of the ground based specimens; (3) the flight experiment; (4) failure to melt analysis; and (5) recommendations and conclusions. The ground based experimental work yielded new results in terms of understanding the viscoelastic properties of ferromagnetic metallic glasses and the variation of viscosity through the glass transition temperature from metallic glass to crystalline solid. This last result was of importance in predicting what glass can be produced at lower quench rates.

Lord, A. E., Jr.↗
NASA NTRS1995

Mode Transitions in Glass Cockpit Aircraft: Results of a Field Study

One consequence of increased levels of automation in complex control systems is the presence of modes. A mode is a particular configuration of a control system that defines how human command inputs are interpreted. In complex systems, modes also often determine a specific allocation of control authority between the human and automated systems. Even in simple static devices (e.g., electronic watches, word processors), the presence of modes has been found to cause problems in either-the acquisition or production of skilled performance. Many of these problems arise due to the fact that the selection of a mode causes device behavior to be mediated by hidden internal state information. For these simple systems, many of these interaction problems can be solved by the design of appropriate feedback to communicate internal state information to the human operator. In complex dynamic systems, however, the design issues associated with modes seem to trancend the problem of merely communicating internal state information via displayed feedback. In complex supervisory control systems (e.g., aircraft, spacecraft, military command and control), a key function of modes is the selection of a particular configuration of control authority between the human operator and automated control systems. One mode may result in full manual control, another may result in a mix of manual and automatic control, while a third may result in full automatic control over the entire system. The human operator selects an appropriate mode as a function of current goals, operating conditions, and operating procedures. Thus, the operator is put in a position of essentially trying to control two coupled dynamic systems: the target system itself, and also a highly complex suite of automation controlling the target system. From a historical perspective, it should probably not come as a surprise that very little information is available to guide the design of mode-oriented control systems. The topic of function allocation (i.e., the proper division of control authority among human and computer) has a long history in human-machine systems research. Although this research has produced some relevant guidelines, a design approach capable of defining appropriate allocations of control function between the human and automation is not yet available. As a result, the function allocation decision itself has been allocated to the operator, to be performed in real-time, in the operation of mode-oriented control systems. A variety of documented aircraft accidents and incidents suggest that the real-time selection and monitoring of control modes is a weak link in the effective operation of complex supervisory control systems. Research in human-machine systems and human-computer interaction has barely scraped the surface of the problem of understanding how operators manage this task.The purpose of this paper is to present the results of a field study which examined how operators manage mode selection in a complex supervisory control system. Data on mode engagements using the Boeing B757/767 auto-flight system were collected during approach and descent into four major airports in the East Coast of the United States. Protocols documenting mode selection, automatic mode changes, pilot actions, quantitative records of flight-path variables, and verbal reports during and after mode engagements were collected by an observer from the jumpseat. Observations were conducted on two typical trips between three airports. Each trip was be replicated 11 times, which yielded a total of 22 trips and 66 legs on which data were collected. All data collected concerned the same flight numbers, and therefore, the same time of day, same type of aircraft, and identical operational environments (e.g., ATC facilities, weather patterns, traffic flow etc.)

Degani, Asaf↗
DOE OSTI2021

Glasses denser than the supercooled liquid

When aged below the glass transition temperature, T g , the density of a glass cannot exceed that of the metastable supercooled liquid (SCL) state, unless crystals are nucleated. The only exception is when another polyamorphic SCL state exists, with a density higher than that of the ordinary SCL. Experimentally, such polyamorphic states and their corresponding liquid–liquid phase transitions have only been observed in network-forming systems or those with polymorphic crystalline states. In otherwise simple liquids, such phase transitions have not been observed, either in aged or vapor-deposited stable glasses, even near the Kauzmann temperature. Here, we report that the density of thin vapor-deposited films of N,N'-bis(3-methylphenyl)-N,N'-diphenylbenzidine (TPD) can exceed their corresponding SCL density by as much as 3.5% and can even exceed the crystal density under certain deposition conditions. We identify a previously unidentified high-density supercooled liquid (HD-SCL) phase with a liquid–liquid phase transition temperature (T LL ) ~35 K below the nominal glass transition temperature of the ordinary SCL. Additionally, the HD-SCL state is observed in glasses deposited in the thickness range of 25 to 55 nm, where thin films of the ordinary SCL have exceptionally enhanced surface mobility with large mobility gradients. The enhanced mobility enables vapor-deposited thin films to overcome kinetic barriers for relaxation and access the HD-SCL state. The HD-SCL state is only thermodynamically favored in thin films and transforms rapidly to the ordinary SCL when the vapor deposition is continued to form films with thicknesses more than 60 nm.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Fracture of PC and PMMA cylinders in the Taylor tests

The present paper analyzes failure observed in polymer rods collided with a steel anvil under the Taylor cylinder impact experiments. The experimental and numerical analysis demonstrates that association of the failure patterns with the loading mode depends on the rod material. Two materials are considered in the paper, specifically, polymethylmethacrylate (PMMA) and polycarbonate (PC). Damage in PMMA rods at the Taylor tests is shown to be dominated by the shear load resulting in plastic deformation. In contrast, the major mechanism of damage in PC rods is governed by omni-directional (pressure) mode of load. Analysis of the damage in sections of the rods associated with the glass transition is also addressed in the present theoretical study. Failure in these polymers follows the traditional fracture wave mechanism for brittle glass-type materials due to load in the corresponding mode. Numerical analysis employs a two-phase model with improved inter-phase thermal balance accounting for the inter-phase mass, momentum, and heat exchanges during the glass phase transition, while damage being accumulated in time. In conclusion, the simulation results demonstrate a good correlation with the experimental results.

36 MATERIALS SCIENCE↗
NASA NTRS1972

Quartz and feldspar glasses produced by natural and experimental shock.

Refractive index, density, and infrared absorption studies of naturally and experimentally shocked-produced glasses formed from quartz, plagioclase, and alkali-feldspar confirm the existence of two main groups of amorphous forms of the framework silicates: solid-state and liquid-state glasses. These were apparently formed as metastable release products of high-pressure-phases above and below the glass transition temperatures. Solid-state glasses exhibit a series of structural states with increasing disorder caused by increasing shock pressures and temperatures. They gradually merge into the structural state of fused minerals similar to that of synthetic glasses quenched from a melt. Shock-fused alkali feldspars can, however, be distinguished from their laboratory-fused counterparts by infrared absorption and by higher density.

Stoeffler, D.↗
NASA NTRS2004

The Effects of Gravity on the Crystallization Behavior of Heavy Metal Fluoride Glasses

Heavy metal fluoride glasses are used in such applications as fiber lasers and laser amplifiers. ZrF4-BaF2-LaF3-AlF3-NaF (ZBLAN) is one of the more commonly used heavy metal fluoride glasses. ZBLAN is an infrared transmitter and has a theoretical attenuation coefficient of 0.002 db/km. However, due to impurities and small crystallites this attenuation coefficient has not been achieved to date. ZBLAN is a fragile glass which can lead to rapid crystallization, if the glass is not cooled rapidly to below the glass transition temperature or if the glass is reheated near the crystallization temperature for any period of time. Studies carried on at Marshall Space Flight Center and the University of Alabama in Huntsville since 1993 have shown that heating ZBLAN glass at the crystallization temperature in reduced gravity results in a suppression of crystallization when compared to ZBLAN processed in unit gravity. These studies utilized NASA's KC-135 aircraft and the Conquest sounding rocket. In the first series of experiments, short lengths of ZBLAN fiber were heated to the crystallization temperature in reduced gravity on board the KC- 135 and the Conquest sounding rocket and compared with fibers heated in unit gravity. The fibers processed in reduced gravity showed no evidence of crystallization when studied with x-ray diffraction and scanning electron microscopy. However, the fibers processed in unit gravity were completely crystallized. Subsequent experiments included heating small pieces of ZBLAN glass at the crystallization temperature while viewing with a video camera to follow the crystallization phenomenon. In this experiment crystallization was observed in reduced gravity, however, it was suppressed when compared to heating in unit gravity. In the most recent experiment on board the KC-135, rapid thermal analysis of ZBLAN was performed. A mechanism to explain the observations has been proposed. This mechanism is based on shear thinning whereby, the glass undergoes a reduction in viscosity in the 10(exp 5) - 10(exp 7) poise range, allowing more rapid diffusion and thus crystallization. It is proposed that this mechanism is suppressed in reduced gravity. An experiment is presently being conducted to test this theory. With increased knowledge of ZBLAN behavior in reduced gravity, three low earth orbit tiber drawing facilities have been designed. One would be suitable for use on the International Space Station, another while aboard the Space Shuttle and the third system is a fully automated facility which would operate independently of the ISS or Shuttle in a free float mode. The primary benefits of free floating a facility in LEO includes a higher quality of microgravity and reduced safety concerns since it is not in a manned environment.

Tucker, Dennis S.↗