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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Microgravity effects on nonequilibrium melt processing of neodymium titanate: thermophysical properties, atomic structure, glass formation and crystallization

The relationships between materials processing and structure can vary between terrestrial and reduced gravity environments. As one case study, we compare the nonequilibrium melt processing of a rare-earth titanate, nominally 83TiO 2 -17Nd 2 O 3 , and the structure of its glassy and crystalline products. Density and thermal expansion for the liquid, supercooled liquid, and glass are measured over 300–1850 °C using the Electrostatic Levitation Furnace (ELF) in microgravity, and two replicate density measurements were reproducible to within 0.4%. Cooling rates in ELF are 40–110 °C s -1 lower than those in a terrestrial aerodynamic levitator due to the absence of forced convection. X-ray/neutron total scattering and Raman spectroscopy indicate that glasses processed on Earth and in microgravity exhibit similar atomic structures, with only subtle differences that are consistent with compositional variations of ~2 mol. % Nd 2 O 3 . The glass atomic network contains a mixture of corner- and edge-sharing Ti-O polyhedra, and the fraction of edge-sharing arrangements decreases with increasing Nd 2 O 3 content. X-ray tomography and electron microscopy of crystalline products reveal substantial differences in microstructure, grain size, and crystalline phases, which arise from differences in the melt processes.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Solid-state polymer magnesium supercapacitor

Here, the present article focuses on the development of a highly ion-conductive, solvent-free, solid-state polymer electrolyte membrane (PEM) via photopolymerization of polyethylene glycol diacrylate (PEGDA) network from its homogeneous melt mixtures containing succinonitrile (SCN) plasticizer and magnesium bis(trifluoromethane sulfonyl) imide Mg(TFSI) 2 salt. The above solid-state Mg-PEM exhibits a Helmholtz electric double-layer capacitor (EDLC) behavior in its supercapacitive symmetric carbonaceous electrode configuration. The electrochemical stability for this PEM membrane (20/40/40 PEGDA/SCN/Mg (TFSI) 2 ) was found to be approximately 3 V from linear sweep voltammetry with a specific capacitance of about 44 F/g from cyclic voltammetry and an energy density of approximately 17 Wh/kg in the 0–2 V range from the constant current density (CCD) experiment. Of particular interest is its excellent capacity retention of over 11,200 cycles, thus tested with the Coulombic efficiency of over 87%. Moreover, the energy density after extensive cycling for 11,200 has increased to approximately 56 Wh/kg at 10 mV/s in the potential range of 0–3 V relative to 17 Wh/kg in the potential range of 0–2 V at the same scan rate, attesting the excellent electrochemical stability and long life of the present Mg-PEM supercapacitor.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Octahedral oxide glass network in ambient pressure neodymium titanate

Abstract Rare-earth titanates form very fragile liquids that can be made into glasses with useful optical properties. We investigate the atomic structure of 83TiO 2 -17Nd 2 O 3 glass using pair distribution function (PDF) analysis of X-ray and neutron diffraction with double isotope substitutions for both Ti and Nd. Six total structure factors are analyzed (5 neutron + 1 X-ray) to obtain complementary sensitivities to O and Ti/Nd scattering, and an empirical potential structure refinement (EPSR) provides a structural model consistent with the experimental measurements. Glass density is estimated as 4.72(13) g cm −3 , consistent with direct measurements. The EPSR model indicates nearest neighbor interactions for Ti-O at $$\overline{r}_{TiO}$$ r ¯ TiO = 1.984(11) Å with coordination of $$n_{TiO}$$ n TiO = 5.72(6) and for Nd-O at $$\overline{r}_{NdO}$$ r ¯ NdO = 2.598(22) Å with coordination of $$n_{NdO}$$ n NdO = 7.70(26), in reasonable agreement with neutron first order difference functions for Ti and Nd. The titanate glass network comprises a mixture of distorted Ti-O 5 and Ti-O 6 polyhedra connected via 71% corner-sharing and 23% edge-sharing. The O-Ti coordination environments include 15% nonbridging O-Ti 1 , 51% bridging O-Ti 2 , and 32% tricluster O-Ti 3 . This structure is highly unusual for oxide glasses melt-quenched at ambient pressure, as it consists of Ti-O x predominantly in octahedral (with nearly no tetrahedral) coordination.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Dual modulation of the anion-driven thermodynamic properties of aqueous choline halide-based deep eutectic solvents

Deep eutectic solvents (DESs) are considered tunable solvents because their specific properties can be achieved based on the choice of components and their relative concentrations in a mixture. In this article, we investigate the influence of the variation in halide ions (F − , Cl − , Br − , I − ) of choline salts used on the thermodynamic and physicochemical properties of choline halide-based DESs. Our findings show that the density of choline halide-based DESs decreases nonlinearly with an increasing mole fraction of water, following a trend based on the size of the halides, with choline iodide showing the highest density. Temperature-dependent density data reveal that the thermal expansion coefficient decreases slightly with increasing water content, indicating a more stable volume at a higher mole fraction of water. The excess molar volume (V E ) of the DES mixtures exhibits complex behavior depending on the choline halide used, with both negative and positive V E values observed across different water mole fractions. These variations are linked to the hydrogen bonding interactions between the DES components and water molecules. In addition, viscosities decrease with increasing water content, suggesting the disruption of hydrogen bonding networks and enhanced mobility of the ions, which contributes to the observed increase in conductivity. The excess molar Gibbs energies, enthalpies, and entropies of activation have also been determined.

Choline halide↗
DOE OSTI2024

Intelligent Electrochemical Sensors for Precise Identification of Volatile Organic Compounds Enabled by Neural Network Analysis

The volatile organic compounds (VOCs) in a wide spectrum of categories were identified as biomarkers in aquatic environments, playing an important role in marine and freshwater ecology and global atmospheric chemistry. VOCs released from biofuel have also attracted increasing attention. Although the importance has been recognized, the portable detection and analysis methods of VOC in aquatic systems have not yet been well developed and understood. Here, in this work, we innovatively proposed an intelligent electrochemical sensing approach to classify and quantify VOCs in solution. Utilizing the cyclic voltammetry (CV) method with an ionic liquid (IL)-based electrolyte, we analyzed 50 μL samples of various VOC analytes, including acetic acid (AC), acetone, dimethylformamide (DMF), dimethyl sulfoxide (DMSO), ethanol, formaldehyde, formic acid, methanol, methyl formate (MF), toluene, and a formaldehyde-methanol mixture, along with deionized water (DI water). The generated voltammograms were subsequently analyzed using our uniquely designed and optimized 1-D convolutional neural network (1D-CNN). This deep-learning algorithm achieved a 99.09% accuracy in VOC classification validated through fivefold cross-validation and demonstrated an impressive 94.4% test accuracy for methanol detection within a 10 μL error range. For quantification, the system accurately categorized methanol volumes ranging from 0 to 50 μL in 10 μL increments, achieving a 98.18% accuracy. A notable linear correlation (R2 = 95.56%) was found between max current density at the oxidation peak and methanol volume, with the limit of detection (LOD) at 9.3 μL. Such a sensing method exhibits potential for portability, high accuracy, and generalization in the classification and quantification, ultimately reshaping the realm of VOC analysis in solution.

42 ENGINEERING↗
DOE OSTI2020

Power matching to pulsed inductively coupled plasmas

Matching of power delivery to nonlinear loads in plasma processing is a continuing challenge. Plasma reactors used in microelectronics fabrication are increasingly multi-frequency and/or pulsed, producing a non-linear and, in many cases, non-steady state electrical termination that can complicate efficient power coupling to the plasma. This is particularly the case for pulsed inductively coupled plasmas where the impedance of the plasma can significantly change during the start-up-transient and undergo an E–H (capacitive-to-inductive) transition. In this paper, we discuss the results from a computational investigation of the dynamics of power matching to pulsed inductively coupled plasmas (Ar/Cl 2 mixtures of tens of mTorr pressure) using fixed component impedance matching networks and their consequences on plasma properties. In this investigation, we used set-point matching where the components of the matching network provide a best-case impedance match (relative to the characteristic impedance of the power supply) at a chosen time during the pulsed cycle. Matching impedance early during the pulse enables power to feed the E-mode, thereby emphasizing capacitive coupling and large excursions in the plasma potential. This early power coupling enables a more rapid ramp-up in plasma density while being mismatched during the H-mode later in the pulse. The early match also produces more energetic ion bombardment of surfaces. Matching late in the pulse diminishes power dissipated in the E-mode at the cost of also reducing the rate of increase in plasma density.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Characterization of the molten salt FMgNaK through ab initio molecular dynamics and experimental density measurements

The selection of a salt species for use in a molten salt reactor MSR is a key part of any MSR design. However, many salts have sparse or no thermophysical property data sets, especially those with higher melting points. One such salt is the eutectic mixture of (NaF)0.345(KF)0.59(MgF 2 )0.065, or FMgNaK, and is explored here through ab initio molecular dynamics (AIMD) simulation (1023-1273K) as well as experimental measurement of the liquid density using the Archimedean method (973-1223K). Predicted densities from AIMD are similar to experimentally-measured densities, though with more noise, suggesting that the small scale necessitated by AIMD simulations may be problematic for simulating FMgNaK in particular. Here the coefficient of thermal expansion is predicted from simulation, and salt structure is characterized. Mg-F-Mg chaining is observed in the salt network, though the low concentration of Mg inhibits chaining on the scale that is observed in (LiF) 0.67 (BeF 2 ) 0.33 , or FLiBe.

36 MATERIALS SCIENCE↗
DOE OSTI2020

SMART Mobility. Urban Science Capstone Report

The U.S. Department of Energy’s Systems and Modeling for Accelerated Research in Transportation (SMART) Mobility Consortium is a multiyear, multi-laboratory collaborative, managed by the Energy Efficient Mobility Systems Program of the Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Office, dedicated to further understanding the energy implications and opportunities of advanced mobility technologies and services. The Urban Science (US) Pillar focuses on maximum-mobility and minimum-energy opportunities associated with emerging transportation and transportation-related technologies specifically within the urban context. Such technologies, often referred to as automated, connected, efficient (or electrified), and shared (ACES), have the potential to greatly improve mobility and related quality of life in urban areas. Although all the SMART Mobility research pillars share some commonalities, Urban Science strives to model, analyze, and gain insights from the perspective of human settlements (the “city”) as a living organism. This is especially critical as the United States is one of the most urbanized countries, and as more and more of the global population migrates to urban areas.1 The urban mobility system consists of a complex network that reaches well beyond roads and vehicles and includes significant investments in public transit, private mobility services (such as taxis and transportation network companies, or TNCs), significant parking reserves, and curb management practices, not to mention the abundance of emerging on-demand micromobility services for the movement of people and goods such as e-bikes and scooters, which make the urban space a dynamic laboratory for mobility. Urban spaces also concentrate employment, markets, services, and attractions, which are the destinations for most trips. The concentration of human activities and ensuing density also creates the need and emphasis for space efficiency in urban environments, which is often less of a constraint in suburban or rural contexts. This mixture of transportation and mobility infrastructure and practice, combined with global urbanization trends, make urban spaces a critical focus of research for developing energy-efficient mobility systems (EEMS).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

Insights into Rotational and Translational Dynamics in Mixtures of Ethylene Glycol and Choline Chloride Using Nuclear Magnetic Resonance Techniques

This work examines molecular dynamics and interactions in ethylene glycol–choline chloride (EG–ChCl) mixtures across 0–33 mol % ChCl, spanning the true eutectic region near 17–20 mol % and the commonly used 1:2 formulation. We combine pulsed-field-gradient (PFG) diffusion, fast-field-cycling (FFC) relaxometry, temperature-dependent 13 C T 1 , and nuclear Overhauser effect spectroscopy (NOESY) to disentangle local from macroscopic dynamics. PFG and FFC show that both translational and average rotational motions largely track the strong increase in viscosity with ChCl content, with ethylene glycol consistently diffusing faster than the choline cation and no global dynamical anomaly at the eutectic composition. More subtle, site-specific composition effects nevertheless emerge. The ratio of the diffusion coefficient of the hydroxyl group of choline to the diffusion coefficient of the methyl group of choline displays a shallow minimum in the 17–25 mol % region, indicating a modest change in how the hydroxyl-bearing end of choline samples the underlying translational motion relative to the methyl groups. 13 C T 1 analysis shows that rotational correlation times at 25 °C generally increase with ChCl, reflecting viscosity-coupled slowing, while the CH 2 –N α site exhibits a small but reproducible deviation from this monotonic trend near the eutectic. NOESY spectra at similar compositions reveal enhanced cross-relaxation between EG and choline protons, consistent with increased headgroup–solvent contact density rather than a wholesale structural rearrangement. Overall, our multitechnique study demonstrates that EG–ChCl dynamics are predominantly viscosity-dominated, with the eutectic region acting as a subtle dynamical crossover where specific choline segments become maximally coupled to the hydrogen-bond network. These insights refine the structure–dynamics picture of choline-chloride DESs and provide practical guidance for tuning composition in electrochemical, separation, and catalytic applications.

diffusion↗
DOE OSTI2025

Three and Two Phase Rotating Field Inductive Couplers for Wireless Power Transfer with One Phase per Layer Windings

Multiphase inductive wireless charging coils have been proposed recently to improve coupler surface power density, reduce component stress and size, and provide near-constant power delivery to charge mobile electric systems. Several aspects for the fundamental characterization of multiphase coils are explored up to six phases including approximate mutual inductance with size and turn variation, induced voltage, and output power estimation. The relative component stress and size of passive components for resonant operation are compared between the multiphase variants. A combination of an experimentally validated 3D electromagnetic finite element analysis (FEA) and power electronic co-simulations are used to validate the estimated quantities approximated with a mixture of analytical equations and an artificial neural network model for mutual inductance. A novel three-phase transmitter, two-phase receiver coil pair is also proposed for electric vehicle charging to reduce the number of connections and compensation complexity on the vehicle-side with improved power output compared to a two-phase configuration.

Lewis, Donovin D. [University of Kentucky]↗
DOE OSTI2025

Numerical Investigation of Ammonia/n-Heptane Dual-Fuel Spray Flames Using Large Eddy Simulations

Diesel engines are extensively used in heavy-duty transportation, power generation, and marine vehicles due to their superior thermal efficiency and extended high-load operability compared to spark ignition (SI) engines. However, combustion in diesel engines is generally characterized by locally rich fuel–air mixtures and high combustion temperatures, causing significant amounts of soot and NO x emissions from these engines. Utilizing carbon-free alternative fuels and enhancing fuel efficiency represent promising strategies to mitigate greenhouse gas (GHG) and other emissions in the heavy-duty transportation sector. In this context, ammonia (NH 3 ), as a hydrogen carrier, has received significant attention as a viable substitute for hydrocarbon fuels due to its carbon-free composition, relatively high energy density, and well-established infrastructure. Many previous studies have considered combustion and emission characteristics of ammonia-hydrocarbon fuel blends in engines and simplified flames. But, detailed investigations on the effects of ammonia on the performance of hydrocarbon fuels under engine conditions are lacking. In the present study, we perform large eddy simulations (LES) of the ignition and flame processes in a constant-volume combustion reactor, where n-heptane is injected in an ammonia/air ambient mixture in a diesel-like environment. A detailed and validated reaction mechanism containing 302 species and 1981 reactions is employed. The Engine Combustion Network Spray H experimental data is used to validate the spray model under both non-reacting and reacting conditions. Dual-fuel combustion is simulated using the well-stirred reactor (WSR) approach. Results are presented for two spray cases: (1) single fuel (SF) with n-heptane injected into a mixture of air and combustion products and (2) dual-fuel (DF) with the injection of n-heptane in a mixture of air, ammonia, and combustion products. It is observed that the presence of ammonia has a significant effect on the ignition and flame development processes. With ammonia addition, both the first- and second-stage ignition delay times increase, but the effect of ammonia on the second-stage ignition is significantly more prominent. In addition, the ignition kernel size and growth rate decrease noticeably. For SF spray, the main ignition is characterized by multiple ignition kernels near the spray tip, whereas for DF spray, a single relatively small ignition kernel forms and grows slowly in the downstream direction. The flame development and the final quasi-steady flame structure are also modified due to ammonia. Here, the outcome of this research would enable a better understanding of ammonia–diesel dual-fuel spray flame behavior and guide the development of associated engine combustion strategies.

ammonia↗
DOE OSTI2020

High pressure/high temperature multiphase simulations of dodecane injection to nitrogen: Application on ECN Spray-A

The present work investigates the complex phenomena associated with pressure/high temperature dodecane injection for the Engine Combustion Network (ECN) Spray-A case, employing more elaborate thermodynamic closures, to avoid well known deficiencies concerning density and speed of sound prediction using traditional cubic models. A tabulated thermodynamic approach is proposed here, based on log 10 (p)-T tables, providing very high accuracy across a large range of pressures, spanning from 0 to 2500 bar, with only a small number of interpolation points. The tabulation approach is directly extensible to any thermodynamic model, existing or to be developed in the future. Here NIST REFPROP properties are used, combined with PC-SAFT Vapor-Liquid-Equilibrium to identify the liquid in mixtures penetration, hence avoiding the use of an arbitrary threshold for mass fraction. Identified liquid and vapour penetration are compared against experimental data from the ECN database showing a good agreement, within approximately 3–8% for axial penetration of liquid, 2% for vapor axial penetration and within experimental uncertainty for radial distribution of mass fraction. Analysis of the vortex evolution indicates that driving mechanisms behind the jet break-up are vortex tilting/stretching, then baroclinic torque, leading to Rayleigh-Taylor instabilities, closely followed by vortex dilation and finally viscous effects.

42 ENGINEERING↗
DOE OSTI2022

Understanding radiation effects in friction stir welded MA956 using ion irradiation and a rate theory model

We report an outstanding challenge in the manufacturing and joining of oxide dispersion strengthened steels is retaining the nanofeatures in the alloy throughout the fabrication and welding process. MA956 was friction stir welded with two different sets of welding parameters, resulting in a medium and high heat input. After welding, 5 MeV Fe ++ ion irradiations were performed at doses ranging from 50 to 200 dpa in the temperature range of 400 to 500°C. Post-irradiation characterization was performed with scanning transmission electron microscopy and energy-dispersive x-ray spectroscopy to investigate the Y-Al-O dispersoids, voids, and dislocations. After welding, the dispersoid microstructure coarsened, resulting in fewer and larger dispersoids regardless of heat input. After irradiation, the dispersoid behavior in the welded material was sensitive to temperature, exhibiting growth behavior attributed to Ostwald coarsening at 500 °C but a mixture of nucleation and more muted growth at 400 and 450 °C, attributed to competing mechanisms of radiation-enhanced diffusion and Ostwald coarsening. Void swelling correlated to heat input; being more prevalent in the welded conditions occurring at lower doses and in higher values relative to the base material. The low values of swelling despite microstructure coarsening caused by welding demonstrate the excellent swelling resistance of MA956, even after welding with the highest swelling values of 0.5% noted in the stir zone high heat input condition at 450 °C, 200 dpa. The dislocation behavior was inconsistent: the strongest trend was that network density was higher for welded versus base material, and an increase in loop diameter with temperature was observed. A rate theory model based on the observed microstructure suggests at high temperature interstitial loss to sinks was more likely to be dominant compared to mutual annihilation via point defect recombination, because of an increase of the radiation diffusion coefficient with temperature regardless of initial welded microstructure.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Bridging adsorption behavior of confined CH 4 -CO 2 binary mixtures across scales

An accurate understanding of the competitive adsorption of CH 4 -CO 2 binary mixtures in nano-confined systems is critical for engineering CO 2 storage in shale gas reservoirs. Due to difficulties in making reliable experimental observations in nano-scale, atomistic simulations (ASs), such as the Grand Canonical Monte Carlo (GCMC) method, provide a viable approach to studying the adsorption behavior of confined fluids. ASs are, however, limited in the size of the compositional domain due to the high computational cost. This work proposes a framework that combines AS and the lattice Boltzmann (LB) method to bridge the physics of confined fluids across scales. The Peng–Robinson equation of state (PR-EoS) produces fugacity coefficients, which serve as input for conducting multi-component GCMC simulations. These GCMC simulations explore the competitive adsorption behavior of CH 4 -CO 2 in nano-slits at various composition, pressure, and channel-width conditions. Both components generate adsorption layers with high densities near the walls with CO 2 preferentially adsorbing compared to CH 4 on the organic walls of carbon sheets. At the mesoscale, a pseudopotential model represents the intermolecular forces in multi-component, multiple-relaxation-time LB simulations. The LB simulations are in good agreement with the GCMC results, allowing us to obtain values for tunable LB parameters. We then extend the use of LB to simulate adsorption behavior in complex networks with nano-sized channels. The phase behavior and fluid properties in the complex geometries of nano-channels differ from nano-slits and bulk systems. Furthermore, the bridging of physics from GCMC (microscale) to LB (mesoscale) via the macroscale PR-EoS connects the adsorption behavior of binary systems across scales.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Single-shot femtosecond laser-induced breakdown spectroscopy in low-density gases

Single-shot fs laser-induced breakdown spectroscopy (LIBS) has been used to interrogate low-density gases of H 2 ⁠, CH 4 ⁠, CO 2 ⁠, and H 2 O ranging from 0.5 × 10 15 to 9.1 × 10 15 cm −3 (15–275 mTorr). Strong spectral signatures were observed above the noise baseline for each test gas at all densities considered. Unique molecular signatures were observed for both CH 4 and CO 2 along with atomic features for each gas. The LIBS intensity response with respect to density was determined for each species using Voigt lineshape fitting or numerical integration. Finally, the collection and analysis of LIBS spectra of composite mixtures of CH 4 –CO 2 and CH 4 –H 2 demonstrates that the extraction of individual densities from gas mixtures is feasible at low densities.

Artificial neural networks↗
DOE OSTI2025

Insights from Femtosecond Transient Absorption Spectroscopy into the Structure–Function Relationship of Glyceline Deep Eutectic Solvents

This study aimed to determine the structure–function relationship (SFR) for ChCl–glycerol mixtures, a deep eutectic solvent (DES), by investigating their microscopic solvation dynamics and how it relates to their macroscopic properties across varying concentrations of ChCl. Femtosecond transient absorption (fs-TA) spectroscopy revealed two distinct solvation dynamics time constants: τ 1 , governed by glycerol–glycerol interactions, and τ 2 , dominated by the choline response. The τ 2 minimum at 25–30 mol % ChCl closely aligned with the eutectic composition (~33.33 mol % ChCl), where the glycerol network was the most organized and the choline ions exhibited the fastest relaxation. The viscosity decreased sharply up to ~25 mol % ChCl and then plateaued, while the conductivity increased monotonically with ChCl concentration, reflecting enhanced ionic mobility. The density decreased with both increasing ChCl concentration and temperature, indicating disrupted hydrogen bonding and reduced molecular packing. The polarity, measured using betaine-30 (B30) and the E T (30) polarity scale, increased steeply up to approximately 25 mol % ChCl before reaching a plateau. These findings identified the eutectic composition as the optimal concentration range for balancing stability, fluidity, conductivity, and enhanced dynamics within the glycerol system.

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

Characterization of partial wetting by CMAS droplets using multiphase many-body dissipative particle dynamics and data-driven discovery based on PINNs

The molten sand that is a mixture of calcia, magnesia, alumina and silicate, known as CMAS, is characterized by its high viscosity, density and surface tension. The unique properties of CMAS make it a challenging material to deal with in high-temperature applications, requiring innovative solutions and materials to prevent its buildup and damage to critical equipment. Here, we use multiphase many-body dissipative particle dynamics simulations to study the wetting dynamics of highly viscous molten CMAS droplets. The simulations are performed in three dimensions, with varying initial droplet sizes and equilibrium contact angles. We propose a parametric ordinary differential equation (ODE) that captures the spreading radius behaviour of the CMAS droplets. The ODE parameters are then identified based on the physics-informed neural network (PINN) framework. Subsequently, the closed-form dependency of parameter values found by the PINN on the initial radii and contact angles are given using symbolic regression. Finally, we employ Bayesian PINNs (B-PINNs) to assess and quantify the uncertainty associated with the discovered parameters. In brief, this study provides insight into spreading dynamics of CMAS droplets by fusing simple parametric ODE modelling and state-of-the-art machine-learning techniques.

Mechanics↗
DOE OSTI2025

The Triple Catalytic Action of Tertiary Nitrogen Catalysts in Recyclable Epoxy-Anhydride Thermosets

The thermosetting polymer matrix in fiber reinforced composites is an important component for energy related applications, such as the lightweighting of vehicles or their use in wind and waterpower turbine blades, due to their ability to provide superior adhesion, stiffness, and applicability to a wide range of manufacturing processes. Despite these benefits, today's thermosets are widely considered to be unrecyclable; thus, there is a large interest in redesigning these materials to be inherently recyclable so that energy intensive production of fibers and monomers can be circumvented, bolstering composite manufacture supply chains. Polyester covalent adaptable networks (PECANs) are one such promising alternative to the incumbent, nonrecyclable epoxy-amine thermosets. PECANs can be formed from the ring-opening co-polymerization (ROCOP) of epoxy-anhydride monomer mixtures and subsequent curing at mild temperatures to exhibit similar performance to conventional epoxies while also possessing unique dynamic chemistries along the ester-hydroxyl backbone that are capable of transesterification and thus reprocessability. While significant advancements have been made in formulating these materials for improved mechanical properties or optimizing solvolysis and reprocessing strategies, less attention has been placed on the impact of the residing amine catalyst used to generate the polyester network. In this work, we evaluated the triple-catalytic efficacy of 12 tertiary amines that act as a curing (bulk ROCOP), a transesterification (internal bond exchange), and a deconstruction (methanolysis) catalyst for PECAN thermosets. Specifically, we first distinguish between chain-growth and step-growth polymerization mechanisms for epoxy-amine and epoxy-anhydride mechanisms. We also utilized density functional theory (DFT) to estimate the basicity (pKb) of each catalyst. Of the tested catalysts, the ROCOP of the studied PECAN network can be completed between 95 and 247 min (at 80 degrees C), with variable gelation phenomena. Additionally, the stress relaxation (transesterification metric) efficiency of the tested PECAN networks with alternative embedded catalysts ranged from 95% to 15% reduction in stress after 5 h at 200 degrees C, and the depolymerization efficacy ranged from 2.5% to 9.8% deconstruction after 36 h at 130 degrees C. Overall, the nitrogen-based moieties were demonstrated to influence polymerization kinetics, catalyze the dynamic transesterification exchange mechanism, and aid in the solvolysis of the thermosets at end-of-life.

36 MATERIALS SCIENCE↗